{ "conflicts": [], "coverage": { "cells": { "CI2-native": { "af_prediction": 1, "md": 5, "nmr_shifts": 5, "nmr_structure": 4, "xray": 22 }, "CI2-unfolded": { "af_prediction": 0, "md": 0, "nmr_shifts": 0, "nmr_structure": 0, "xray": 0 } }, "data_levels": { "CI2-native": { "af_prediction": "processed", "md": "processed", "nmr_shifts": "processed", "nmr_structure": "processed", "xray": "processed" }, "CI2-unfolded": {} }, "single_method_states": [], "states": [ "CI2-native", "CI2-unfolded" ], "techniques": [ "xray", "nmr_structure", "nmr_shifts", "af_prediction", "md" ], "unmapped_evidence": 0 }, "curation": { "as_of": "2026-10-19", "curator": "draft (unreviewed)", "file": "P01053.yaml", "status": "draft" }, "evidence": [ { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [], "notes": "Entry-level ligand list; oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": null, "salt_mM": null, "temperature_c": null }, "construct": { "description": "CHYMOTRYPSIN INHIBITOR 2 (chains B)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/1CIQ", "evidence_id": "EV-PDB-1CIQ-2", "mappings": [ { "confidence": "medium", "justification": "Experimental structure of this small single-domain protein; 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THE THREE-DIMENSIONAL STRUCTURE AND STABILITY OF A HYBRID BETWEEN CHYMOTRYPSIN INHIBITOR 2 AND HELIX E FROM SUBTILISIN CARLSBERG" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [ "SO4" ], "notes": "Entry-level ligand list; oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": 7.5, "salt_mM": null, "temperature_c": -173.15 }, "construct": { "description": "PROTEIN (SERINE PROTEINASE INHIBITOR 2) (chains B)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/1CQ4", "evidence_id": "EV-PDB-1CQ4-2", "mappings": [ { "confidence": "medium", "justification": "Experimental structure of this small single-domain protein; deposited structures show the native fold unless the title says otherwise.", "rule": "ci2-structures-native", "state_id": "CI2-native", "who": "rule:ci2-structures-native" } ], "molecule_id": "P01053", "observable": { "type": "resolution", "uncertainty": null, "unit": "Å", "value": 1.8 }, "provenance": { "deposit_id": "1CQ4", "doi": "10.1073/pnas.96.4.1257", "licence": "CC0 1.0 (wwPDB archive data)", "retrieved": "2026-10-19", "source": "RCSB PDB", "url": "https://www.rcsb.org/structure/1CQ4" }, "reader": null, "source_kind": "deposit", "technique": "xray", "title": "CI2 MUTANT WITH TETRAGLUTAMINE (MGQQQQGM) REPLACING MET59" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [ "SO4" ], "notes": "Entry-level ligand list; 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oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": 6.5, "salt_mM": null, "temperature_c": -173.15 }, "construct": { "description": "SUBTILISIN-CHYMOTRYPSIN INHIBITOR-2A (chains I)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/1LW6", "evidence_id": "EV-PDB-1LW6-2", "mappings": [ { "confidence": "medium", "justification": "Experimental structure of this small single-domain protein; deposited structures show the native fold unless the title says otherwise.", "rule": "ci2-structures-native", "state_id": "CI2-native", "who": "rule:ci2-structures-native" } ], "molecule_id": "P01053", "observable": { "type": "resolution", "uncertainty": null, "unit": "Å", "value": 1.5 }, "provenance": { "deposit_id": "1LW6", "doi": "10.1073/pnas.112332899", "licence": "CC0 1.0 (wwPDB archive data)", "retrieved": "2026-10-19", "source": "RCSB PDB", "url": "https://www.rcsb.org/structure/1LW6" }, "reader": null, "source_kind": "deposit", "technique": "xray", "title": "Crystal Structure of the Complex of Subtilisin BPN' with Chymotrypsin Inhibitor 2 at 1.5 Angstrom Resolution" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [], "notes": "Entry-level ligand list; oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": null, "salt_mM": null, "temperature_c": null }, "construct": { "description": "CHYMOTRYPSIN INHIBITOR 2 (chains I)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/1YPC", "evidence_id": "EV-PDB-1YPC-1", "mappings": [ { "confidence": "medium", "justification": "Experimental structure of this small single-domain protein; deposited structures show the native fold unless the title says otherwise.", "rule": "ci2-structures-native", "state_id": "CI2-native", "who": "rule:ci2-structures-native" } ], "molecule_id": "P01053", "observable": { "type": "resolution", "uncertainty": null, "unit": "Å", "value": 1.7 }, "provenance": { "deposit_id": "1YPC", "doi": "10.1073/pnas.91.1.311", "licence": "CC0 1.0 (wwPDB archive data)", "retrieved": "2026-10-19", "source": "RCSB PDB", "url": "https://www.rcsb.org/structure/1YPC" }, "reader": null, "source_kind": "deposit", "technique": "xray", "title": "DIRECT OBSERVATION OF BETTER HYDRATION AT THE N-TERMINUS OF AN ALPHA-HELIX WITH GLYCINE RATHER THAN ALANINE AS N-CAP" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [], "notes": "Entry-level ligand list; oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": null, "salt_mM": null, "temperature_c": null }, "construct": { "description": "CHYMOTRYPSIN INHIBITOR 2 (chains I)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/2CI2", "evidence_id": "EV-PDB-2CI2-1", "mappings": [ { "confidence": "high", "justification": "Representative native structure; title and UniProt mapping checked against RCSB.", "rule": "curator_assignment", "state_id": "CI2-native", "who": "curator:draft (unreviewed)" } ], "molecule_id": "P01053", "observable": { "type": "resolution", "uncertainty": null, "unit": "Å", "value": 2.0 }, "provenance": { "deposit_id": "2CI2", "doi": "10.1021/bi00375a036", "licence": "CC0 1.0 (wwPDB archive data)", "retrieved": "2026-10-19", "source": "RCSB PDB", "url": "https://www.rcsb.org/structure/2CI2" }, "reader": null, "source_kind": "deposit", "technique": "xray", "title": "CRYSTAL AND MOLECULAR STRUCTURE OF THE SERINE PROTEINASE INHIBITOR CI-2 FROM BARLEY SEEDS" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [ "CA" ], "notes": "Entry-level ligand list; oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": null, "salt_mM": null, "temperature_c": null }, "construct": { "description": "CHYMOTRYPSIN INHIBITOR 2 (chains I)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/2SNI", "evidence_id": "EV-PDB-2SNI-2", "mappings": [ { "confidence": "medium", "justification": "Experimental structure of this small single-domain protein; deposited structures show the native fold unless the title says otherwise.", "rule": "ci2-structures-native", "state_id": "CI2-native", "who": "rule:ci2-structures-native" } ], "molecule_id": "P01053", "observable": { "type": "resolution", "uncertainty": null, "unit": "Å", "value": 2.1 }, "provenance": { "deposit_id": "2SNI", "doi": "10.1021/bi00417a058", "licence": "CC0 1.0 (wwPDB archive data)", "retrieved": "2026-10-19", "source": "RCSB PDB", "url": "https://www.rcsb.org/structure/2SNI" }, "reader": null, "source_kind": "deposit", "technique": "xray", "title": "STRUCTURAL COMPARISON OF TWO SERINE PROTEINASE-PROTEIN INHIBITOR COMPLEXES. EGLIN-C-SUBTILISIN CARLSBERG AND CI-2-SUBTILISIN NOVO" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [ "CA", "CL", "NA" ], "notes": "Entry-level ligand list; oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": 6.0, "salt_mM": null, "temperature_c": 3.85 }, "construct": { "description": "Subtilisin-chymotrypsin inhibitor-2A (chains B)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/31VH", "evidence_id": "EV-PDB-31VH-2", "mappings": [ { "confidence": "medium", "justification": "Experimental structure of this small single-domain protein; deposited structures show the native fold unless the title says otherwise.", "rule": "ci2-structures-native", "state_id": "CI2-native", "who": "rule:ci2-structures-native" } ], "molecule_id": "P01053", "observable": { "type": "resolution", "uncertainty": null, "unit": "Å", "value": 1.05 }, "provenance": { "deposit_id": "31VH", "doi": "10.1016/j.jsb.2026.108377", "licence": "CC0 1.0 (wwPDB archive data)", "retrieved": "2026-10-19", "source": "RCSB PDB", "url": "https://www.rcsb.org/structure/31VH" }, "reader": null, "source_kind": "deposit", "technique": "xray", "title": "Alcalase/CI-2A complex at 277K" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [ "CA", "CL", "GOL", "NA" ], "notes": "Entry-level ligand list; 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oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": 8.5, "salt_mM": null, "temperature_c": -173.15 }, "construct": { "description": "Subtilisin-chymotrypsin inhibitor-2A (chains A)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/6QIY", "evidence_id": "EV-PDB-6QIY-1", "mappings": [ { "confidence": "medium", "justification": "Experimental structure of this small single-domain protein; deposited structures show the native fold unless the title says otherwise.", "rule": "ci2-structures-native", "state_id": "CI2-native", "who": "rule:ci2-structures-native" } ], "molecule_id": "P01053", "observable": { "type": "resolution", "uncertainty": null, "unit": "Å", "value": 1.5 }, "provenance": { "deposit_id": "6QIY", "doi": "10.1038/s41467-019-13686-1", "licence": "CC0 1.0 (wwPDB archive data)", "retrieved": "2026-10-19", "source": "RCSB PDB", "url": "https://www.rcsb.org/structure/6QIY" }, "reader": null, "source_kind": "deposit", "technique": "xray", "title": "CI-2, conformation 1" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [], "notes": "Entry-level ligand list; oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": 8.5, "salt_mM": null, "temperature_c": -173.15 }, "construct": { "description": "Subtilisin-chymotrypsin inhibitor-2A (chains A)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/6QIZ", "evidence_id": "EV-PDB-6QIZ-1", "mappings": [ { "confidence": "medium", "justification": "Experimental structure of this small single-domain protein; deposited structures show the native fold unless the title says otherwise.", "rule": "ci2-structures-native", "state_id": "CI2-native", "who": "rule:ci2-structures-native" } ], "molecule_id": "P01053", "observable": { "type": "resolution", "uncertainty": null, "unit": "Å", "value": 1.65 }, "provenance": { "deposit_id": "6QIZ", "doi": "10.1038/s41467-019-13686-1", "licence": "CC0 1.0 (wwPDB archive data)", "retrieved": "2026-10-19", "source": "RCSB PDB", "url": "https://www.rcsb.org/structure/6QIZ" }, "reader": null, "source_kind": "deposit", "technique": "xray", "title": "CI-2, conformation 2" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [], "notes": "Entry-level ligand list; oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": null, "salt_mM": null, "temperature_c": -153.15 }, "construct": { "description": "Subtilisin-chymotrypsin inhibitor-2A (chains A)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/7A3M", "evidence_id": "EV-PDB-7A3M-1", "mappings": [ { "confidence": "medium", "justification": "Experimental structure of this small single-domain protein; deposited structures show the native fold unless the title says otherwise.", "rule": "ci2-structures-native", "state_id": "CI2-native", "who": "rule:ci2-structures-native" } ], "molecule_id": "P01053", "observable": { "type": "resolution", "uncertainty": null, "unit": "Å", "value": 1.01 }, "provenance": { "deposit_id": "7A3M", "doi": "10.1038/s42003-021-02490-7", "licence": "CC0 1.0 (wwPDB archive data)", "retrieved": "2026-10-19", "source": "RCSB PDB", "url": "https://www.rcsb.org/structure/7A3M" }, "reader": null, "source_kind": "deposit", "technique": "xray", "title": "Synergistic stabilization of a double mutant in CI2 from an in-cell library screen" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [ "SO4" ], "notes": "Entry-level ligand list; oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": 8.0, "salt_mM": null, "temperature_c": -153.15 }, "construct": { "description": "Subtilisin-chymotrypsin inhibitor-2A (chains A)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/7AOK", "evidence_id": "EV-PDB-7AOK-1", "mappings": [ { "confidence": "medium", "justification": "Experimental structure of this small single-domain protein; deposited structures show the native fold unless the title says otherwise.", "rule": "ci2-structures-native", "state_id": "CI2-native", "who": "rule:ci2-structures-native" } ], "molecule_id": "P01053", "observable": { "type": "resolution", "uncertainty": null, "unit": "Å", "value": 1.87 }, "provenance": { "deposit_id": "7AOK", "doi": "10.1038/s42003-021-02490-7", "licence": "CC0 1.0 (wwPDB archive data)", "retrieved": "2026-10-19", "source": "RCSB PDB", "url": "https://www.rcsb.org/structure/7AOK" }, "reader": null, "source_kind": "deposit", "technique": "xray", "title": "Crystal structure of CI2 mutant L49I" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [ "GOL", "SO4" ], "notes": "Entry-level ligand list; 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oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": 8.0, "salt_mM": null, "temperature_c": -173.15 }, "construct": { "description": "Subtilisin-chymotrypsin inhibitor-2A (chains A)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/7A1H", "evidence_id": "EV-PDB-7A1H-1", "mappings": [ { "confidence": "medium", "justification": "Experimental structure of this small single-domain protein; deposited structures show the native fold unless the title says otherwise.", "rule": "ci2-structures-native", "state_id": "CI2-native", "who": "rule:ci2-structures-native" } ], "molecule_id": "P01053", "observable": { "type": "resolution", "uncertainty": null, "unit": "Å", "value": 1.9 }, "provenance": { "deposit_id": "7A1H", "doi": "10.1038/s42003-021-02490-7", "licence": "CC0 1.0 (wwPDB archive data)", "retrieved": "2026-10-19", "source": "RCSB PDB", "url": "https://www.rcsb.org/structure/7A1H" }, "reader": null, "source_kind": "deposit", "technique": "xray", "title": "Crystal structure of wild-type CI2" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [ "CA", "NA" ], "notes": "Entry-level ligand list; 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oligosaccharides appear as branched entities. pH and temperature are null when not deposited in machine-readable fields.", "ph": null, "salt_mM": null, "temperature_c": null }, "construct": { "description": "CHYMOTRYPSIN INHIBITOR 2 (chains I)", "labels": [] }, "data_format": "mmCIF + structure factors", "data_level": "processed", "data_link": "https://www.rcsb.org/structure/1COA", "evidence_id": "EV-PDB-1COA-1", "mappings": [ { "confidence": "medium", "justification": "Experimental structure of this small single-domain protein; deposited structures show the native fold unless the title says otherwise.", "rule": "ci2-structures-native", "state_id": "CI2-native", "who": "rule:ci2-structures-native" } ], "molecule_id": "P01053", "observable": { "type": "resolution", "uncertainty": null, "unit": "Å", "value": 2.2 }, "provenance": { "deposit_id": "1COA", "doi": "10.1021/bi00093a001", "licence": "CC0 1.0 (wwPDB archive data)", "retrieved": "2026-10-19", "source": "RCSB PDB", "url": "https://www.rcsb.org/structure/1COA" }, "reader": null, "source_kind": "deposit", "technique": "xray", "title": "THE EFFECT OF CAVITY CREATING MUTATIONS IN THE HYDROPHOBIC CORE OF CHYMOTRYPSIN INHIBITOR 2" }, { "conditions": { "applied_force_pn": null, "buffer": null, "environment": "in_vitro", "ions": [], "ligands": [], "notes": "From the first sample condition list of the entry.", "ph": 4.2, "salt_mM": null, "temperature_c": 41.85 }, "construct": { "description": "BMRB data: 1H chemical shifts", "labels": [] }, "data_format": "NMR-STAR", "data_level": "processed", "data_link": "https://bmrb.io/data_library/summary/index.php?bmrbId=1869", "evidence_id": "EV-BMRB-1869", "mappings": [ { "confidence": "low", "justification": "Chemical shift assignment of the folded protein; 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