1bqo

DISCOVERY OF POTENT, ACHIRAL MATRIX METALLOPROTEINASE INHIBITORS

Method: X-RAY DIFFRACTION D_max: 81.8 Å Quality: REASONABLE

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1. Protein Identity and Related Structures Protein Identity & Related Structures

STROMELYSIN-1

Homo sapiens

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 100–272 Chain B； UniProt 100–272	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 N25 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions：pH 7.5；pH 7.5	Resolution 2.30 Å R-free 0.294
2	Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 100–272 Chain B； UniProt 100–272	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 N25 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions：pH 7.5；pH 7.5	Resolution 2.30 Å R-free 0.294
3	Protein homooligomer Homooligomer Protein × 3 PDB declaration: trimeric（3） Consistent with protein copy count	Chain A； UniProt 100–272 Chain B； UniProt 100–272	Not recorded	ZN ZINC ION × 6 CA CALCIUM ION × 9 N25 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions：pH 7.5；pH 7.5	Resolution 2.30 Å R-free 0.294

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 1BQO	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1B3D STROMELYSIN-1 Deposited 1998-12-09	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–272（173 aa） Chain B 100–272（173 aa）	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 S27 N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.4；20-24% PEG 8000, 2.5% 2-PROPANOL, 10 MM CACL2 0.1 M TRIS-HCL BUFFER, PH 7.5-8.5, pH 7.4	Resolution 2.30 Å R-free 0.263
1B8Y X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXED WITH NON-PEPTIDE INHIBITORS: IMPLICATIONS FOR INHIBITOR SELECTIVITY Deposited 1999-02-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–266（167 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 SO4 SULFATE ION × 1 IN7 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；pH 6.5, VAPOR DIFFUSION, HANGING DROP	Resolution 2.00 Å R-free 0.214
1B8Y X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXED WITH NON-PEPTIDE INHIBITORS: IMPLICATIONS FOR INHIBITOR SELECTIVITY Deposited 1999-02-03	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–266（167 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 SO4 SULFATE ION × 2 IN7 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；pH 6.5, VAPOR DIFFUSION, HANGING DROP	Resolution 2.00 Å R-free 0.214
1BIW DESIGN AND SYNTHESIS OF CONFORMATIONALLY-CONSTRAINED MMP INHIBITORS Deposited 1998-06-19	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–272（173 aa） Chain B 100–272（173 aa）	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 S80 N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；10 MG/ML PROTEIN IN 20-24% PEG 8000, 2.5% 2-PROPANOL, 10MM CACL2 AND 0.1M TRIS HCL BUFFER, PH 7.5-8.0	Resolution 2.50 Å R-free 0.275
1BM6 SOLUTION STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN STROMELYSIN-1 COMPLEXED TO A POTENT NON-PEPTIDIC INHIBITOR, NMR, 20 STRUCTURES Deposited 1998-07-29	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa）	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 2 HAV HYDROXYAMINOVALINE × 1 3MP 3-METHYLPYRIDINE × 1 MSB 1-METHYLOXY-4-SULFONE-BENZENE × 1	SOLUTION NMR NMR measurement conditions pH 6.8；310 K	Resolution not provided
1C3I HUMAN STROMELYSIN-1 CATALYTIC DOMAIN COMPLEXED WITH RO-26-2812 Deposited 1999-07-27	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN Chain B 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 TR1 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；PEG, POTASSIUM CHLORIDE, CALCIUM CHLORIDE, CACODYLATE, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.83 Å
1C3I HUMAN STROMELYSIN-1 CATALYTIC DOMAIN COMPLEXED WITH RO-26-2812 Deposited 1999-07-27	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN Chain B 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 TR1 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；PEG, POTASSIUM CHLORIDE, CALCIUM CHLORIDE, CACODYLATE, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 1.83 Å
1C8T HUMAN STROMELYSIN-1 (E202Q) CATALYTIC DOMAIN COMPLEXED WITH RO-26-2812 Deposited 1999-07-29	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 103–269（167 aa） Fragment：CATALYTIC DOMAIN Chain B 103–269（167 aa） Fragment：CATALYTIC DOMAIN	Mutation：E202Q, S252P Mutation：E202Q, S252P	ZN ZINC ION × 4 CA CALCIUM ION × 6 TR1 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；PEG, potassium chloride, calcium chloride, cacodylate, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 295K	Resolution 2.60 Å
1CAQ X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY Deposited 1999-02-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–267（168 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 SO4 SULFATE ION × 1 DPS 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；pH 6.5	Resolution 1.80 Å R-free 0.225
1CAQ X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY Deposited 1999-02-23	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–267（168 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 SO4 SULFATE ION × 2 DPS 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；pH 6.5	Resolution 1.80 Å R-free 0.225
1CIZ X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY Deposited 1999-04-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–267（168 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 SO4 SULFATE ION × 1 DPS 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；pH 6.5	Resolution 1.64 Å R-free 0.245
1CIZ X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY Deposited 1999-04-06	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–267（168 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 SO4 SULFATE ION × 2 DPS 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID × 2	X-RAY DIFFRACTION X-ray crystallization conditions pH 6.5；pH 6.5	Resolution 1.64 Å R-free 0.245
1CQR CRYSTAL STRUCTURE OF THE STROMELYSIN CATALYTIC DOMAIN AT 2.0 A RESOLUTION Deposited 1999-08-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa）	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；20-24% PEG 8000, 2.5% 2-propanol, 10mM CaCl2, 0.1 M Tris-HCL buffer, VAPOR DIFFUSION, HANGING DROP, temperature 298.K	Resolution 2.00 Å R-free 0.266
1CQR CRYSTAL STRUCTURE OF THE STROMELYSIN CATALYTIC DOMAIN AT 2.0 A RESOLUTION Deposited 1999-08-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 100–272（173 aa）	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；20-24% PEG 8000, 2.5% 2-propanol, 10mM CaCl2, 0.1 M Tris-HCL buffer, VAPOR DIFFUSION, HANGING DROP, temperature 298.K	Resolution 2.00 Å R-free 0.266
1CQR CRYSTAL STRUCTURE OF THE STROMELYSIN CATALYTIC DOMAIN AT 2.0 A RESOLUTION Deposited 1999-08-11	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–272（173 aa） Chain B 100–272（173 aa）	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；20-24% PEG 8000, 2.5% 2-propanol, 10mM CaCl2, 0.1 M Tris-HCL buffer, VAPOR DIFFUSION, HANGING DROP, temperature 298.K	Resolution 2.00 Å R-free 0.266
1CQR CRYSTAL STRUCTURE OF THE STROMELYSIN CATALYTIC DOMAIN AT 2.0 A RESOLUTION Deposited 1999-08-11	Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–272（173 aa） Chain B 100–272（173 aa）	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；20-24% PEG 8000, 2.5% 2-propanol, 10mM CaCl2, 0.1 M Tris-HCL buffer, VAPOR DIFFUSION, HANGING DROP, temperature 298.K	Resolution 2.00 Å R-free 0.266
1D5J CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A THIAZEPINE BASED INHIBITOR. Deposited 1999-10-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 MM3 N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；PEG 6000, NACL, MGCL2, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K	Resolution 2.60 Å R-free 0.257
1D5J CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A THIAZEPINE BASED INHIBITOR. Deposited 1999-10-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 MM3 N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；PEG 6000, NACL, MGCL2, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K	Resolution 2.60 Å R-free 0.257
1D7X CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A MODIFIED PROLINE SCAFFOLD BASED INHIBITOR. Deposited 1999-10-20	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN Chain B 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 SPC N-HYDROXY 1N(4-METHOXYPHENYL)SULFONYL-4-(Z,E-N-METHOXYIMINO)PYRROLIDINE-2R-CARBOXAMIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；PEG 6000, SODIUM CHLORIDE, MAGNESIUM CHLORIDE, TRIS, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.00 Å R-free 0.227
1D8F CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A PIPERAZINE BASED INHIBITOR. Deposited 1999-10-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；PEG 6000, sodium chloride, magnesium chloride, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.252
1D8F CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A PIPERAZINE BASED INHIBITOR. Deposited 1999-10-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 SPI N-HYDROXY-1-(4-METHOXYPHENYL)SULFONYL-4-BENZYLOXYCARBONYL-PIPERAZINE-2-CARBOXAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；PEG 6000, sodium chloride, magnesium chloride, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.40 Å R-free 0.252
1D8M CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A HETEROCYCLE-BASED INHIBITOR Deposited 1999-10-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；PEG 6000, sodium chloride, magnesium chloride, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.44 Å R-free 0.315
1D8M CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A HETEROCYCLE-BASED INHIBITOR Deposited 1999-10-25	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 BBH 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；PEG 6000, sodium chloride, magnesium chloride, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 2.44 Å R-free 0.315
1G05 HETEROCYCLE-BASED MMP INHIBITOR WITH P2'SUBSTITUENTS Deposited 2000-10-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；PEG 6000, sodium chloride, magnesium chloride, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K	Resolution 2.45 Å R-free 0.293
1G05 HETEROCYCLE-BASED MMP INHIBITOR WITH P2'SUBSTITUENTS Deposited 2000-10-05	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 BBH 1-BENZYL-3-(4-METHOXY-BENZENESULFONYL)-6-OXO-HEXAHYDRO-PYRIMIDINE-4-CARBOXYLIC ACID HYDROXYAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；PEG 6000, sodium chloride, magnesium chloride, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K	Resolution 2.45 Å R-free 0.293
1G49 A CARBOXYLIC ACID BASED INHIBITOR IN COMPLEX WITH MMP3 Deposited 2000-10-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；PEG 6000, NaCl, MgCl2, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP at 298K	Resolution 1.90 Å R-free 0.253
1G49 A CARBOXYLIC ACID BASED INHIBITOR IN COMPLEX WITH MMP3 Deposited 2000-10-26	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 111 (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N-HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO-PYRROLIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.5；298 K；PEG 6000, NaCl, MgCl2, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP at 298K	Resolution 1.90 Å R-free 0.253
1G4K X-ray Structure of a Novel Matrix Metalloproteinase Inhibitor Complexed to Stromelysin Deposited 2000-10-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 83–250（168 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 HQQ 5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；PEG-MME 5000, ammonium sulfate, hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.284
1G4K X-ray Structure of a Novel Matrix Metalloproteinase Inhibitor Complexed to Stromelysin Deposited 2000-10-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 83–250（168 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 HQQ 5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；PEG-MME 5000, ammonium sulfate, hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.284
1G4K X-ray Structure of a Novel Matrix Metalloproteinase Inhibitor Complexed to Stromelysin Deposited 2000-10-27	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 83–250（168 aa） Fragment：CATALYTIC DOMAIN	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 HQQ 5-METHYL-5-(4-PHENOXY-PHENYL)-PYRIMIDINE-2,4,6-TRIONE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；PEG-MME 5000, ammonium sulfate, hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.00 Å R-free 0.284
1HFS CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THE N-CARBOXY-ALKYL INHIBITOR L-764,004 Deposited 1997-02-13	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 105–264（160 aa）	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 L04 6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-PHENYLCARBAMOYL-BUTYLCARBAMOYL)-2-[4-(1-OXO-1,3-DIHYDRO-ISOINDOL-2-YL)-BUTYL]-HEXANOIC ACID × 2	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 1.70 Å R-free 0.217
1HY7 A CARBOXYLIC ACID BASED INHIBITOR IN COMPLEX WITH MMP3 Deposited 2001-01-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 100-272	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；PEG6000, sodium chloride, magnesium chloride, Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.50 Å R-free 0.220
1HY7 A CARBOXYLIC ACID BASED INHIBITOR IN COMPLEX WITH MMP3 Deposited 2001-01-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 100–272（173 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 100-272	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 MBS R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO-6-METHOXY-HEX-4-YNOIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；PEG6000, sodium chloride, magnesium chloride, Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.50 Å R-free 0.220
1HY7 A CARBOXYLIC ACID BASED INHIBITOR IN COMPLEX WITH MMP3 Deposited 2001-01-18	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 100-272 Chain B 100–272（173 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 100-272	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 MBS R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO-6-METHOXY-HEX-4-YNOIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；PEG6000, sodium chloride, magnesium chloride, Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.50 Å R-free 0.220
1HY7 A CARBOXYLIC ACID BASED INHIBITOR IN COMPLEX WITH MMP3 Deposited 2001-01-18	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 100-272 Chain B 100–272（173 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 100-272	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6 MBS R-2-{[4'-METHOXY-(1,1'-BIPHENYL)-4-YL]-SULFONYL}-AMINO-6-METHOXY-HEX-4-YNOIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；298 K；PEG6000, sodium chloride, magnesium chloride, Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.50 Å R-free 0.220
1OO9 Orientation in Solution of MMP-3 Catalytic Domain and N-TIMP-1 from Residual Dipolar Couplings Deposited 2003-03-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 100–267（168 aa） Fragment：CATALYTIC DOMAIN	Not recorded	No recorded non-water small molecule	SOLUTION NMR NMR measurement conditions pH 6.6；310 K；Ionic strength (raw mmCIF value) 20mM Tris-d11; 100 mM NaCl; 15 mM CaCl2; 3uM ZnCl2; 1mM Sodium Azide；Pressure ambient NMR measurement conditions pH 6.7；307 K；Ionic strength (raw mmCIF value) 20mM Tris-d11; 125mM NaCl; 15 mM CaCl2; 50uM ZnCl2;1mM Sodium Azide；Pressure ambient NMR sample composition 0.8mM MMP-3 U-15N, 13C; 0.8mM N-TIMP-1; 20mM Tris-d11; 100 mM NaCl; 15 mM CaCl2; 3uM ZnCl2; 1mM Sodium Azide; 93% H2O, 7% D2O \| 93% H2O/7% D2O NMR sample composition 0.5mM MMP-3 U-2H, 15N; 0.5mM N-TIMP-1; 20mM Tris-d11; 100 mM NaCl; 15 mM CaCl2; 3uM ZnCl2; 1mM Sodium Azide; 93% H2O, 7% D2O \| 93% H2O/7% D2O NMR sample composition 0.66mM N-TIMP-1 U-15N, 13C; 0.66mM MMP-3(E202Q); 20mM Tris-d11; 125mM NaCl; 15 mM CaCl2; 50uM ZnCl2; 1mM Sodium Azide; 93% H2O; 7% D2O \| 93% H2O/7% D2O NMR sample composition 0.3mM 98% 2H/15N N-TIMP-1; 0.3mM MMP-3 (E202Q); 20mM Tris-d11; 125mM NaCl; 15 mM CaCl2; 50uM ZnCl2; 1mM Sodium Azide; 93% H2O; 7% D2O \| 93% H2O/7% D2O NMR sample composition 0.3mM 98% 2H/15N N-TIMP-1; 0.3mM (15N-IV, 15N, 13C-L)MMP-3(E202Q); 20mM Tris-d11; 125mM NaCl; 15 mM CaCl2; 50uM ZnCl2; 1mM Sodium Azide; 93% H2O; 7% D2O \| 93% H2O/7% D2O NMR sample composition 0.3mM 98% 2H/15N N-TIMP-1; 0.3mM (15N-IV, 15N, 13C-L)MMP-3(E202Q); 20mM Tris-d11; 125mM NaCl; 15 mM CaCl2; 50uM ZnCl2; 1mM Sodium Azide; 93% H2O; 7% D2O 5% PEG(C12E6)/1-hexanol \| 93% H2O; 7% D2O 5% PEG(C12E6)/1-hexanol	Resolution not provided
1QIA CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN Deposited 1999-06-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 106–267（162 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 89-250	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.00 Å R-free 0.240
1QIA CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN Deposited 1999-06-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 106–267（162 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 89-250	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.00 Å R-free 0.240
1QIA CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN Deposited 1999-06-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 106–267（162 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 89-250	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.00 Å R-free 0.240
1QIA CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN Deposited 1999-06-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 106–267（162 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 89-250	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.00 Å R-free 0.240
1QIA CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN Deposited 1999-06-11	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 106–267（162 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 89-250 Chain C 106–267（162 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 89-250	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.00 Å R-free 0.240
1QIA CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN Deposited 1999-06-11	Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain B 106–267（162 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 89-250 Chain D 106–267（162 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 89-250	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 6	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.00 Å R-free 0.240
1QIC CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN Deposited 1999-06-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 106–266（161 aa） Fragment：CATALYTIC DOMAIN RESIDUES 89-249	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.00 Å R-free 0.270
1QIC CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN Deposited 1999-06-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 106–266（161 aa） Fragment：CATALYTIC DOMAIN RESIDUES 89-249	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.00 Å R-free 0.270
1QIC CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN Deposited 1999-06-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain C 106–266（161 aa） Fragment：CATALYTIC DOMAIN RESIDUES 89-249	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.00 Å R-free 0.270
1QIC CRYSTAL STRUCTURE OF STROMELYSIN CATALYTIC DOMAIN Deposited 1999-06-11	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain D 106–266（161 aa） Fragment：CATALYTIC DOMAIN RESIDUES 89-249	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 6；pH 6.0	Resolution 2.00 Å R-free 0.270
1SLM CRYSTAL STRUCTURE OF FIBROBLAST STROMELYSIN-1: THE C-TRUNCATED HUMAN PROENZYME Deposited 1995-08-03	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 18–272（255 aa） Fragment：PROPEPTIDE, CATALYTIC	Not recorded	ZN ZINC ION × 4 CA CALCIUM ION × 4	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；277 K；HANGING DROP VAPOR DIFFUSION. 2.0 MICROLITER DROPS OF PROENZYME SOLUTION (10 MG/ML PROTEIN, 5.0 MILLIMOLAR CALCIUM CHLORIDE, 50 MICROMOLAR ZINC ACETATE, 0.02% SODIUM AZIDE, 20 MILLIMOLAR MES, PH 6.5, 0.02 MOLE INHIBITOR PER MOLE PROENZYME) WERE MIXED WITH AN EQUAL VOLUME OF RESERVOIR BUFFER (14% PEG-6000, 5% SATURATED SODIUM CITRATE, 0.02% SODIUM AZIDE, 0.1 M CACODYLATE, PH 5.8) AND INCUBATED AT 4 DEGREES CENTIGRADE., vapor diffusion - hanging drop, temperature 277K	Resolution 1.90 Å R-free 0.256
1SLN CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THE N-CARBOXY-ALKYL INHIBITOR L-702,842 Deposited 1995-08-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN RESIDUES 83 - 255	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 8MI N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.54；HANGING DROP VAPOR DIFFUSION. 1.5 MICROLITER DROPS OF ENZYME:INHIBITOR SOLUTION (9 MG/ML ENZYME, 1.5 MILLIMOLAR INHIBITOR, 5.0 MILLIMOLAR CALCIUM CHLORIDE, 0.02% SODIUM AZIDE, 20 MILLIMOLAR TRIS HYDROCHLORIDE, PH 7.5) WERE MIXED WITH AN EQUAL VOLUME OF RESERVOIR BUFFER (10% PEG-6000, 15% SATURATED AMMONIUM ACETATE 0.02% SODIUM AZIDE, 0.1 M CACODYLATE, PH 5.54) AND INCUBATED AT ROOM TEMPERATURE., vapor diffusion - hanging drop	Resolution 2.27 Å R-free 0.299
1UEA MMP-3/TIMP-1 COMPLEX Deposited 1997-06-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.80 Å
1UEA MMP-3/TIMP-1 COMPLEX Deposited 1997-06-06	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 100–272（173 aa） Fragment：CATALYTIC DOMAIN	Non-standard monomer：Yes (specific site not provided by mmCIF)	ZN ZINC ION × 2 CA CALCIUM ION × 3	X-RAY DIFFRACTION mmCIF provides none of the parsed conditions	Resolution 2.80 Å
1UMS STROMELYSIN-1 CATALYTIC DOMAIN WITH HYDROPHOBIC INHIBITOR BOUND, PH 7.0, 32OC, 20 MM CACL2, 15% ACETONITRILE; NMR ENSEMBLE OF 20 STRUCTURES Deposited 1995-10-31	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–273（174 aa） Fragment：CATALYTIC DOMAIN RESIDUES 83 - 256	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 1 0DS N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide × 1	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
1UMT Stromelysin-1 catalytic domain with hydrophobic inhibitor bound, ph 7.0, 32oc, 20 mm cacl2, 15% acetonitrile; nmr average of 20 structures minimized with restraints Deposited 1995-10-31	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–273（174 aa） Fragment：CATALYTIC DOMAIN RESIDUES 83 - 256	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 1 0DS N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide × 1	SOLUTION NMR NMR measurement conditions pH 7；305 K；Pressure ambient NMR sample composition 1.0-1.5 mM [U-99% 13C; U-99% 15N] double labeled SCD, 10 mM Tris-d11.HCl, 20 mM CaCl2, 15% acetonitrile-d3, 92% H2O/8% D2O \| 92% H2O/8% D2O NMR sample composition 0.6 mM [U-99% 13C; U-99% 15N] double labeled SCD, 10 mM Tris-d11.HCl, 20 mM CaCl2, 15% acetonitrile-d3, 92% H2O/8% D2O \| 92% H2O/8% D2O NMR sample composition 0.6 mM [U-99% 15N] N15 labeled SCD, 10 mM Tris-d11.HCl, 20 mM CaCl2, 15% acetonitrile-d3, 92% H2O/8% D2O \| 92% H2O/8% D2O	Resolution not provided
1USN CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THIADIAZOLE INHIBITOR PNU-142372 Deposited 1998-06-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–264（165 aa） Fragment：CATALYTIC DOMAIN RESIDUES 83 - 247	Not recorded	ZN ZINC ION × 3 CA CALCIUM ION × 3 IN9 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；HANGING DROP VAPOR DIFFUSION., pH 7.0, vapor diffusion - hanging drop	Resolution 1.80 Å
1USN CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THIADIAZOLE INHIBITOR PNU-142372 Deposited 1998-06-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 3 PDB declaration: trimeric	Chain A 100–264（165 aa） Fragment：CATALYTIC DOMAIN RESIDUES 83 - 247	Not recorded	ZN ZINC ION × 9 CA CALCIUM ION × 9 IN9 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE × 3	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；HANGING DROP VAPOR DIFFUSION., pH 7.0, vapor diffusion - hanging drop	Resolution 1.80 Å
1USN CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THIADIAZOLE INHIBITOR PNU-142372 Deposited 1998-06-09	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–264（165 aa） Fragment：CATALYTIC DOMAIN RESIDUES 83 - 247	Not recorded	ZN ZINC ION × 6 CA CALCIUM ION × 6 IN9 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；HANGING DROP VAPOR DIFFUSION., pH 7.0, vapor diffusion - hanging drop	Resolution 1.80 Å
2D1O Stromelysin-1 (MMP-3) complexed to a hydroxamic acid inhibitor Deposited 2005-08-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–270（171 aa） Fragment：C-Terminal catalytic domain	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 FA4 SM-25453 × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；PEG400, MPD, hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.02 Å R-free 0.206
2D1O Stromelysin-1 (MMP-3) complexed to a hydroxamic acid inhibitor Deposited 2005-08-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 100–270（171 aa） Fragment：C-Terminal catalytic domain	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 FA4 SM-25453 × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；PEG400, MPD, hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 2.02 Å R-free 0.206
2JNP Solution structure of matrix metalloproteinase 3 (MMP-3) in the presence of N-isobutyl-N-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid (NNGH) Deposited 2007-01-30	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 105–265（161 aa） Fragment：residues 88-248	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 2 NGH N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID × 1	SOLUTION NMR NMR measurement conditions pH 8；298 K；Ionic strength (raw mmCIF value) Tris 0.02, NaCl 3；Pressure ambient NMR sample composition 1 mM MMP3, 20 mM TRIS, 300 mM sodium chloride, 90% H2O/10% D2O \| 90% H2O/10% D2O NMR sample composition 1 mM [U-98% 13C; U-98% 15N] MMP3, 20 mM TRIS, 300 mM sodium chloride, 90% H2O/10% D2O \| 90% H2O/10% D2O NMR sample composition 1 mM [U-99% 15N] MMP3, 20 mM TRIS, 300 mM sodium chloride, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
2JT5 solution structure of matrix metalloproteinase 3 (MMP-3) in the presence of n-hydroxy-2-[n-(2-hydroxyethyl)biphenyl-4-sulfonamide] hydroxamic acid (MLC88) Deposited 2007-07-20	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 105–265（161 aa） Fragment：sequence database residues 105-265	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 2 JT5 N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(2-hydroxyethyl)glycinamide × 1	SOLUTION NMR NMR measurement conditions pH 8；298 K；Ionic strength (raw mmCIF value) 300；Pressure ambient NMR sample composition 1 mM [U-98% 15N] protein, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
2JT6 Solution structure of matrix metalloproteinase 3 (MMP-3) in the presence of 3-4'-cyanobyphenyl-4-yloxy)-n-hdydroxypropionamide (MMP-3 inhibitor VII) Deposited 2007-07-23	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 105–265（161 aa） Fragment：sequence database residues 105-265	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 2 JT6 3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide × 1	SOLUTION NMR NMR measurement conditions pH 8；298 K；Ionic strength (raw mmCIF value) 300；Pressure ambient NMR sample composition 1 mM [U-98% 15N] entity_1, 90% H2O/10% D2O \| 90% H2O/10% D2O	Resolution not provided
2SRT CATALYTIC DOMAIN OF HUMAN STROMELYSIN-1 AT PH 5.5 AND 40OC COMPLEXED WITH INHIBITOR Deposited 1995-03-22	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa）	Not recorded	ZN ZINC ION × 2 8MI N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE × 1	SOLUTION NMR mmCIF provides none of the parsed conditions	Resolution not provided
2USN CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THIADIAZOLE INHIBITOR PNU-141803 Deposited 1998-06-09	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–264（165 aa） Fragment：CATALYTIC DOMAIN RESIDUES 83 - 247	Not recorded	ZN ZINC ION × 3 CA CALCIUM ION × 3 IN8 [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；HANGING DROP VAPOR DIFFUSION., pH 7.0, vapor diffusion - hanging drop	Resolution 2.20 Å
3OHL catalytic domain of stromelysin-1 in complex with N-Hydroxy-2-(4-methoxy-N-(pyridine-3-ylmethyl)phenylsulfonamido)acetamide Deposited 2010-08-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–266（167 aa） Fragment：UNP residues 100-266	Not recorded	CA CALCIUM ION × 3 ZN ZINC ION × 2 OHL N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-4-ylmethyl)glycinamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M (NH4)2SO4, 0.1 M Na-cacodylate, pH 6.5, 29% PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.36 Å R-free 0.283
3OHL catalytic domain of stromelysin-1 in complex with N-Hydroxy-2-(4-methoxy-N-(pyridine-3-ylmethyl)phenylsulfonamido)acetamide Deposited 2010-08-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–266（167 aa） Fragment：UNP residues 100-266	Not recorded	CA CALCIUM ION × 6 ZN ZINC ION × 4 OHL N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-4-ylmethyl)glycinamide × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M (NH4)2SO4, 0.1 M Na-cacodylate, pH 6.5, 29% PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.36 Å R-free 0.283
3OHO catalytic domain of stromelysin-1 in complex with N-Hydroxy-2-(4-methylphenylsulfonamido)acetamide Deposited 2010-08-17	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–268（169 aa） Fragment：CATALYTIC DOMAIN (UNP Residues 100-268)	Not recorded	CA CALCIUM ION × 3 ZN ZINC ION × 2 Z79 N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M (NH4)2SO4, 0.1 M Na-cacodylate, pH 6.5, 26% PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.50 Å R-free 0.264
3OHO catalytic domain of stromelysin-1 in complex with N-Hydroxy-2-(4-methylphenylsulfonamido)acetamide Deposited 2010-08-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–268（169 aa） Fragment：CATALYTIC DOMAIN (UNP Residues 100-268)	Not recorded	CA CALCIUM ION × 6 ZN ZINC ION × 4 Z79 N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M (NH4)2SO4, 0.1 M Na-cacodylate, pH 6.5, 26% PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.50 Å R-free 0.264
3OHO catalytic domain of stromelysin-1 in complex with N-Hydroxy-2-(4-methylphenylsulfonamido)acetamide Deposited 2010-08-17	Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric	Chain A 100–268（169 aa） Fragment：CATALYTIC DOMAIN (UNP Residues 100-268)	Not recorded	CA CALCIUM ION × 6 ZN ZINC ION × 4 Z79 N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；0.1 M (NH4)2SO4, 0.1 M Na-cacodylate, pH 6.5, 26% PEG 8000, VAPOR DIFFUSION, SITTING DROP, temperature 293K	Resolution 2.50 Å R-free 0.264
3USN STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THE THIADIAZOLE INHIBITOR IPNU-107859, NMR, 1 STRUCTURE Deposited 1998-06-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–267（168 aa） Fragment：CATALYTIC DOMAIN, RESIDUES 83(1) - 250(168)	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 ATT 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE × 1	SOLUTION NMR NMR measurement conditions pH 6.6；300 K	Resolution not provided
4DPE Structure of MMP3 complexed with a platinum-based inhibitor. Deposited 2012-02-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa） Fragment：unp residues 100-272	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 PT PLATINUM (II) ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；25-30% PEG 8000, 10 mM CaCl2, 100 mM TRIS , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.96 Å R-free 0.231
4DPE Structure of MMP3 complexed with a platinum-based inhibitor. Deposited 2012-02-13	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 100–272（173 aa） Fragment：unp residues 100-272	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 PT PLATINUM (II) ION × 5 CL CHLORIDE ION × 2 NGH N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；25-30% PEG 8000, 10 mM CaCl2, 100 mM TRIS , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	Resolution 1.96 Å R-free 0.231
4G9L Structure of MMP3 complexed with NNGH inhibitor. Deposited 2012-07-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa） Fragment：catalytic domain (unp residues 100-272)	Not recorded	ZN ZINC ION × 1 CA CALCIUM ION × 3	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；293 K；25-30% PEG 8000, 10 mM CaCl2, 100 mM TRIS, pH 7.5, VAPOR DIFFUSION, temperature 293K	Resolution 1.88 Å R-free 0.270
4G9L Structure of MMP3 complexed with NNGH inhibitor. Deposited 2012-07-24	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 100–272（173 aa） Fragment：catalytic domain (unp residues 100-272)	Not recorded	ZN ZINC ION × 3 CA CALCIUM ION × 3 NGH N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions pH 7.5；293 K；25-30% PEG 8000, 10 mM CaCl2, 100 mM TRIS, pH 7.5, VAPOR DIFFUSION, temperature 293K	Resolution 1.88 Å R-free 0.270
4JA1 Structure of MMP3 complexed with a platinum-based inhibitor Deposited 2013-02-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 100–272（173 aa） Fragment：catalytic domain	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 PT PLATINUM (II) ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；Protein 7-15mg/ml, 25-30% (w/v) PEG 8000, 10 mM CaCl2, 100 mM TRIS, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.96 Å R-free 0.244
4JA1 Structure of MMP3 complexed with a platinum-based inhibitor Deposited 2013-02-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 100–272（173 aa） Fragment：catalytic domain	Not recorded	ZN ZINC ION × 2 CA CALCIUM ION × 3 PT PLATINUM (II) ION × 2 CL CHLORIDE ION × 3 NGH N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；Protein 7-15mg/ml, 25-30% (w/v) PEG 8000, 10 mM CaCl2, 100 mM TRIS, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	Resolution 1.96 Å R-free 0.244
6MAV Complex of tissue inhibitor of metalloproteinase-1 (TIMP-1) mutant L34G with matrix metalloproteinase-3 catalytic domain (MMP-3cd) Deposited 2018-08-28	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 100–267（168 aa）	Not recorded	CA CALCIUM ION × 3 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；0.1 M Ammonium Acetate 0.1 M Bis-Tris: HCl, pH 5.5, 17 % (w/v) PEG 10,000	Resolution 2.37 Å R-free 0.298
6N9D Complex of tissue inhibitor of metalloproteinases-1 (TIMP-1) mutant (L34G/L133P/L151C/G154A) with matrix metalloproteinase-3 catalytic domain (MMP-3cd) Deposited 2018-12-03	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 100–264（165 aa）	Not recorded	CA CALCIUM ION × 3 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；298 K；0.2 M Sodium Acetate, 0.1 M Sodium Cacodylate: HCl, pH 6.5 18 % (w/v) PEG 8000	Resolution 2.67 Å R-free 0.258
7S7L Complex of tissue inhibitor of metalloproteinases-1 (TIMP-1) mutant (L34G/M66S/E67Y/L133N/S155L) with matrix metalloproteinase-3 catalytic domain (MMP-3cd) Deposited 2021-09-16	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 100–272（173 aa） Fragment：Catalytic domain (UNP residues 100-272)	Not recorded	CA CALCIUM ION × 3 ZN ZINC ION × 2 CL CHLORIDE ION × 1 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；310 K；0.2M ammonium sulfate, 0.1M Bis-Tris pH 6.5, 25% w/v PEG 3350 Anatrace-Microlytic Top96 #65	Resolution 2.34 Å R-free 0.239
7S7M Complex of tissue inhibitor of metalloproteinases-1 (TIMP-1) mutant (L34G/M66D/T98G/P131S/Q153N) with matrix metalloproteinase-3 catalytic domain (MMP-3cd) Deposited 2021-09-16	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 100–272（173 aa） Fragment：Catalytic domain (UNP residues 100-272)	Not recorded	CA CALCIUM ION × 3 ZN ZINC ION × 2	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；310 K；0.1 M ammonium acetate, 0.1 M Bis-Tris-HCl, pH 5.5, 17% w/v PEG10000	Resolution 3.00 Å R-free 0.248

43 other PDB entries and 78 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	MMP3_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–173； UniProt 100–272 Author chain B； PDBConstruct 1–173； UniProt 100–272

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	1bqo
Deposition date deposition_date	1998-08-17
Structure title title	DISCOVERY OF POTENT, ACHIRAL MATRIX METALLOPROTEINASE INHIBITORS
Keywords keywords	STROMELYSIN, MATRIX METALLOPROTEASE, OSTEOARTHRITIS, STRUCTURE-BASED DRUG DESIGN, METALLOPROTEASE; METALLOPROTEASE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	23.57 Å
Radius of gyration Rg (electron density) rg_electron	23.05 Å
Forward intensity I(0) i0	26862600.00
Molecular weight molecular_weight	39352.0 kDa
Excluded volume excluded_volume	48999 Å³
Envelope volume envelope_volume	58843 Å³
Hydration-shell volume shell_volume	22252 Å³
Envelope diameter envelope_diameter	86.0 Å
Shell Rg shell_rg	29.18 Å
Envelope Rg envelope_rg	23.56 Å
Shape Rg shape_rg	23.06 Å
Total Rg total_rg	23.82 Å
Total atoms total_atoms	2766
Residues n_residues	342
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	81.8 Å
Rg (real space) rg_real	23.75 Å
Rg uncertainty (real space) rg_real_error	0.63 Å
I(0) (real space) i0_real	2.6860e+07
I(0) uncertainty (real space) i0_real_error	3.4660e+05
Rg (reciprocal space) rg_reciprocal	23.71 Å
I(0) (reciprocal space) i0_reciprocal	26860000.0000
Solution quality estimate total_estimate	0.7471
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	2
Primary peak position r_peak_primary	24.3 Å
Skewness Skewness skewness	0.596
Kurtosis Kurtosis kurtosis	-0.081
Angular range angular_range	— – 0.3350 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	10760000.0000
Real-space data points n_real_points	65
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.629; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.821; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (5)

Entity 1 Entity 1 polymer

Description description	STROMELYSIN-1
Molecular weight formula_weight	19416.5 kDa
EC 编号 ec_number	3.4.24.17
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	2841

FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPET

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	ZINC ION
Molecular weight formula_weight	65.4 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 3 Entity 3 non-polymer

Description description	CALCIUM ION
Molecular weight formula_weight	40.1 kDa
Source method src_method	syn
Copy count entity_count	6

Entity 4 Entity 4 non-polymer

Description description	1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE
Molecular weight formula_weight	513.6 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 5 Entity 5 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	75

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7. Fold Classification (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d1bqoa_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.92 — Zincin-like
Superfamily Superfamily superfamily	d.92.1 — Metalloproteases ('zincins'), catalytic domain
Family Family family	d.92.1.11 — Matrix metalloproteases, catalytic domain

Domain ID domain_id	d1bqob_
Class class	d — Alpha and beta proteins (a+b)
Fold Fold fold	d.92 — Zincin-like
Superfamily Superfamily superfamily	d.92.1 — Metalloproteases ('zincins'), catalytic domain
Family Family family	d.92.1.11 — Matrix metalloproteases, catalytic domain

CATH v4.4 (2 domains)

Domain ID domain_id	1bqoA00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	390 — Collagenase (Catalytic Domain)
Homologous superfamily homologous superfamily	10 — Collagenase (Catalytic Domain)

Domain ID domain_id	1bqoB00
Class class	3 — Alpha Beta
Architecture architecture	40 — 3-Layer(aba) Sandwich
Topology topology	390 — Collagenase (Catalytic Domain)
Homologous superfamily homologous superfamily	10 — Collagenase (Catalytic Domain)

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8. Citations (1)

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Unit-cell length a length_a	37.900 Å
Unit-cell length b length_b	79.000 Å
Unit-cell length c length_c	106.100 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	8

Space group space_group	P 21 21 21
Space-group number int_tables_number	19
Crystal system crystal_system	—

Resolution resolution	2.300 Å
Low-resolution limit resolution_low	6.000 Å
R factor r_factor	0.2290
R_work r_work	0.2290
R_free r_free	0.2940

fit	/app/data/saxs_computation/bq/1bqo/1bqo.fit
pddf	/app/data/pr_computation/bq/1bqo/1bqo.pr.out
profile	/app/data/saxs_computation/bq/1bqo/1bqo.dat