5uwn

Matrix metalloproteinase-13 complexed with selective inhibitor compound 10d

Method: X-RAY DIFFRACTION D_max: 96.5 Å Quality: EXCELLENT

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1. 蛋白身份与相关结构 Protein Identity & Related Structures

Collagenase 3

Homo sapiens

当前结构中的状态

Assembly	聚集状态	构建体	突变与修饰	配体、离子与共同组分	实验方法与环境	结构质量
1	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 A； UniProt 104–274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 8O7 N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami de × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1 M HEPES, 1.6 M ammonium sulfate	分辨率 3.20 Å R-free 0.234
2	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 B； UniProt 104–274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 8O7 N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami de × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1 M HEPES, 1.6 M ammonium sulfate	分辨率 3.20 Å R-free 0.234
3	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 C； UniProt 104–274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 8O7 N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami de × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1 M HEPES, 1.6 M ammonium sulfate	分辨率 3.20 Å R-free 0.234
4	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 D； UniProt 104–274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 8O7 N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami de × 1 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1 M HEPES, 1.6 M ammonium sulfate	分辨率 3.20 Å R-free 0.234
5	蛋白单体单体蛋白 × 1 PDB 声明：monomeric（1）与蛋白拷贝数一致	链 E； UniProt 104–274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 8O7 N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami de × 1 SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.1 M HEPES, 1.6 M ammonium sulfate	分辨率 3.20 Å R-free 0.234

数据库中的同蛋白其他状态

以下每一行都是同一 UniProt 蛋白在另一个 PDB 条目中的 biological assembly， “相对当前条目”直接指出证据层面的不同；没有差异标签表示当前已读取字段一致。

其他 PDB	相对当前条目 5UWN	Assembly / 聚集状态	构建体	突变与修饰	配体、离子与非聚合物	实验方法与环境	结构质量
1EUB SOLUTION STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED TO A POTENT NON-PEPTIDIC SULFONAMIDE INHIBITOR 提交 2000-04-14	构建体不同配体/离子不同实验方法不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–274（171 aa）片段：CATALYTIC DOMAIN	未记录	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测量条件 pH 6.8；310 K；离子强度（mmCIF原始值）100 mM NACL；压力 AMBIENT NMR样品组成 0.5 MM COLLAGENASE-3 15N, 13C, 20 MM TRIS D11, 20 MM CACL2, 0.02% NAN3, 5 MM DTT, 100 MM NACL, 0.1 MM ZNCL,	分辨率未提供
1FLS SOLUTION STRUCTURE OF THE CATALYTIC FRAGMENT OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED WITH A HYDROXAMIC ACID INHIBITOR 提交 2000-08-15	构建体不同配体/离子不同实验方法不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–268（165 aa）片段：CATALYTIC FRAGMENT	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 1 WAY N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE × 1	SOLUTION NMR NMR测量条件 pH 6.5；308 K；离子强度（mmCIF原始值）10 mM deuterated Tris-Base, 100 mM NaCl, 5 mM CaCl2, 0.1 mM ZnCl2, 2 mM NaN3, 10 mM deuterated DTT；压力 ambient NMR样品组成 1mM U-15N,13C-labeled MMP-13 with WAY-151693 in a 1:1 ratio,10mM deuterated Tris-Base, 100mM NaCl, 5mM CaCl2, 0.1mM ZnCl2, 2mM NaN3, 10mM deuterated DTT in 100% D2O at pH 6.5 and 35C. \| 100% D2O NMR样品组成 1mM U-15N,13C-labeled MMP-13 with WAY-151693 in a 1:1 ratio,10mM deuterated Tris-Base, 100mM NaCl, 5mM CaCl2, 0.1mM ZnCl2, 2mM NaN3, 10mM deuterated DTT in 90% H2O, 10% D2O at pH 6.5 and 35C. \| 90% H2O/10% D2O NMR样品组成 1mM U-15N-labeled MMP-13 with WAY-151693 in a 1:1 ratio,10mM deuterated Tris-Base, 100mM NaCl, 5mM CaCl2, 0.1mM ZnCl2, 2mM NaN3, 10mM deuterated DTT in 90% H2O, 10% D2O at pH 6.5 and 35C. \| 90% H2O/10% D2O	分辨率未提供
1FM1 SOLUTION STRUCTURE OF THE CATALYTIC FRAGMENT OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED WITH A HYDROXAMIC ACID INHIBITOR 提交 2000-08-15	构建体不同配体/离子不同实验方法不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–268（165 aa）片段：CATALYTIC FRAGMENT	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 1 WAY N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE × 1	SOLUTION NMR NMR测量条件 pH 6.5；308 K；离子强度（mmCIF原始值）10 mM deuterated Tris-Base, 100 mM NaCl, 5 mM CaCl2, 0.1 mM ZnCl2, 2 mM NaN3, 10 mM deuterated DTT；压力 ambient NMR样品组成 1 mM of U-15N,13C MMP-13 in an equimolar complex with WAY-151693 in a buffer containing 10 mM deuterated Tris-Base, 100 mM NaCl, 5 mM CaCl2, 0.1 mM ZnCl2, 2 mM NaN3, 10 mM deuterated DTT, in 100% D2O at pH 6.5 and 35C \| 100% D2O NMR样品组成 1 mM of U-15N,13C MMP-13 in an equimolar complex with WAY-151693 in a buffer containing 10 mM deuterated Tris-Base, 100 mM NaCl, 5 mM CaCl2, 0.1 mM ZnCl2, 2 mM NaN3, 10 mM deuterated DTT, in 90% H2O, 10% D2O at pH 6.5 and 35C \| 90% H2O/10% D2O NMR样品组成 1 mM of U-15N MMP-13 in an equimolar complex with WAY-151693 in a buffer containing 10 mM deuterated Tris-Base, 100 mM NaCl, 5 mM CaCl2, 0.1 mM ZnCl2, 2 mM NaN3, 10 mM deuterated DTT, in 90% H2O, 10% D2O at pH 6.5 and 35C \| 90% H2O/10% D2O	分辨率未提供
1PEX COLLAGENASE-3 (MMP-13) C-TERMINAL HEMOPEXIN-LIKE DOMAIN 提交 1996-05-24	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 265–471（207 aa）片段：C-TERMINAL HEMOPEXIN-LIKE DOMAIN	未记录	SO4 SULFATE ION × 1 CL CHLORIDE ION × 2 CA CALCIUM ION × 2	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.70 Å
1XUC Matrix metalloproteinase-13 complexed with non-zinc binding inhibitor 提交 2004-10-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–274（171 aa）片段：Catalytic domain	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 PB3 N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.70 Å R-free 0.200
1XUC Matrix metalloproteinase-13 complexed with non-zinc binding inhibitor 提交 2004-10-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–274（171 aa）片段：Catalytic domain	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 PB3 N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.70 Å R-free 0.200
1XUD Matrix metalloproteinase-13 complexed with non-zinc binding inhibitor 提交 2004-10-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–274（171 aa）片段：Catalytic domain	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 PB4 N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.80 Å R-free 0.203
1XUD Matrix metalloproteinase-13 complexed with non-zinc binding inhibitor 提交 2004-10-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–274（171 aa）片段：Catalytic domain	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 PB4 N,N'-BIS(4-FLUORO-3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.80 Å R-free 0.203
1XUR Matrix metalloproteinase-13 complexed with non-zinc binding inhibitor 提交 2004-10-26	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）片段：Catalytic domain 链 B 104–274（171 aa）片段：Catalytic domain	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 4 PB5 N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6-DICARBOXAMIDE × 2	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.85 Å R-free 0.206
1XUR Matrix metalloproteinase-13 complexed with non-zinc binding inhibitor 提交 2004-10-26	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 104–274（171 aa）片段：Catalytic domain 链 B 104–274（171 aa）片段：Catalytic domain	未记录	ZN ZINC ION × 8 CA CALCIUM ION × 8 PB5 N,N'-BIS(PYRIDIN-3-YLMETHYL)PYRIMIDINE-4,6-DICARBOXAMIDE × 4	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.85 Å R-free 0.206
1YOU Crystal structure of the catalytic domain of MMP-13 complexed with a potent pyrimidinetrione inhibitor 提交 2005-01-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–271（168 aa）片段：MMP-13 catalytic domain	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 1 SO4 SULFATE ION × 2 PFD 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 2.30 Å R-free 0.295
1YOU Crystal structure of the catalytic domain of MMP-13 complexed with a potent pyrimidinetrione inhibitor 提交 2005-01-28	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–271（168 aa）片段：MMP-13 catalytic domain	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 1 SO4 SULFATE ION × 1 PFD 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 2.30 Å R-free 0.295
1YOU Crystal structure of the catalytic domain of MMP-13 complexed with a potent pyrimidinetrione inhibitor 提交 2005-01-28	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 104–271（168 aa）片段：MMP-13 catalytic domain 链 B 104–271（168 aa）片段：MMP-13 catalytic domain	未记录	ZN ZINC ION × 8 CA CALCIUM ION × 4 SO4 SULFATE ION × 6 PFD 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP	分辨率 2.30 Å R-free 0.295
1ZTQ Crystal structure of the catalytic domain of MMP-13 complexed with WAY-033 提交 2005-05-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–268（165 aa）片段：MMP-13 CATALYTIC DOMAIN	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；20% PEG3350, 0.15M Ammonium Sulfate, 0.1M tris pH 8.5, pH 8.50, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.00 Å R-free 0.287
1ZTQ Crystal structure of the catalytic domain of MMP-13 complexed with WAY-033 提交 2005-05-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–268（165 aa）片段：MMP-13 CATALYTIC DOMAIN	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；20% PEG3350, 0.15M Ammonium Sulfate, 0.1M tris pH 8.5, pH 8.50, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.00 Å R-free 0.287
1ZTQ Crystal structure of the catalytic domain of MMP-13 complexed with WAY-033 提交 2005-05-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 104–268（165 aa）片段：MMP-13 CATALYTIC DOMAIN	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；20% PEG3350, 0.15M Ammonium Sulfate, 0.1M tris pH 8.5, pH 8.50, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.00 Å R-free 0.287
1ZTQ Crystal structure of the catalytic domain of MMP-13 complexed with WAY-033 提交 2005-05-27	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 104–268（165 aa）片段：MMP-13 CATALYTIC DOMAIN	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；291 K；20% PEG3350, 0.15M Ammonium Sulfate, 0.1M tris pH 8.5, pH 8.50, VAPOR DIFFUSION, HANGING DROP, temperature 291K	分辨率 2.00 Å R-free 0.287
2D1N Collagenase-3 (MMP-13) complexed to a hydroxamic acid inhibitor 提交 2005-08-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–269（166 aa）片段：C-Terminal catalytic domain	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 3 FA4 SM-25453 × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；potassium sodium tartrate, hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.37 Å R-free 0.239
2D1N Collagenase-3 (MMP-13) complexed to a hydroxamic acid inhibitor 提交 2005-08-29	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–269（166 aa）片段：C-Terminal catalytic domain	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 FA4 SM-25453 × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；potassium sodium tartrate, hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 2.37 Å R-free 0.239
2E2D Flexibility and variability of TIMP binding: X-ray structure of the complex between collagenase-3/MMP-13 and TIMP-2 提交 2006-11-11	构建体不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 104–268（165 aa）片段：catalytic domain	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；293 K；100 mM MES, 200 mM magnesium acetate, 20 % PEG 8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K	分辨率 2.00 Å R-free 0.231
2OW9 Crystal structure analysis of the MMP13 catalytic domain in complex with specific inhibitor 提交 2007-02-15	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–270（167 aa）片段：Catalytic domain	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 SO4 SULFATE ION × 1 SP6 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE × 1 HAE ACETOHYDROXAMIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；Protein concentration: 7-20 mg/ml. Well solution: 18-22% PEG MME 5000, 0.2M Lithium sulfate, 0.1M Hepes buffer. 2-4 microliter drops with 1:1 ratio of protein complex solution and well solution, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 1.74 Å R-free 0.191
2OW9 Crystal structure analysis of the MMP13 catalytic domain in complex with specific inhibitor 提交 2007-02-15	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–270（167 aa）片段：Catalytic domain	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 4 SP6 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE × 1 HAE ACETOHYDROXAMIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；Protein concentration: 7-20 mg/ml. Well solution: 18-22% PEG MME 5000, 0.2M Lithium sulfate, 0.1M Hepes buffer. 2-4 microliter drops with 1:1 ratio of protein complex solution and well solution, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 1.74 Å R-free 0.191
2OW9 Crystal structure analysis of the MMP13 catalytic domain in complex with specific inhibitor 提交 2007-02-15	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 104–270（167 aa）片段：Catalytic domain 链 B 104–270（167 aa）片段：Catalytic domain	未记录	ZN ZINC ION × 8 CA CALCIUM ION × 14 SO4 SULFATE ION × 2 SP6 BENZYL 6-BENZYL-5,7-DIOXO-6,7-DIHYDRO-5H-[1,3]THIAZOLO[3,2-C]PYRIMIDINE-2-CARBOXYLATE × 4 HAE ACETOHYDROXAMIC ACID × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；295 K；Protein concentration: 7-20 mg/ml. Well solution: 18-22% PEG MME 5000, 0.2M Lithium sulfate, 0.1M Hepes buffer. 2-4 microliter drops with 1:1 ratio of protein complex solution and well solution, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 1.74 Å R-free 0.191
2OZR MMP13 Catalytic Domain Complexed with 4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzoic acid 提交 2007-02-27	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 8 PDB 声明：octameric	链 A 104–270（167 aa）片段：Catalytic Domain 链 B 104–270（167 aa）片段：Catalytic Domain 链 C 104–270（167 aa）片段：Catalytic Domain 链 D 104–270（167 aa）片段：Catalytic Domain 链 E 104–270（167 aa）片段：Catalytic Domain 链 F 104–270（167 aa）片段：Catalytic Domain 链 G 104–270（167 aa）片段：Catalytic Domain 链 H 104–270（167 aa）片段：Catalytic Domain	未记录	ZN ZINC ION × 16 CA CALCIUM ION × 24 GG1 4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID × 8 HAE ACETOHYDROXAMIC ACID × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；Dissolved in DMSO inhibitor was mixed with protein (protein concentration: 1mg/ml) at 5:1 ratio, 0.1 M acetohydrohamic acid added. Ternary complex was concentrated (to 17 mg/ml protien concentration). 1-2 uL hagind drops were mixed with same amount of reservoit solution (2.1 M ammonium sulfate in 0.1 M Hepes buffer) , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.30 Å R-free 0.340
2PJT Crystal structure of the catalytic domain of MMP-13 complexed with WAY-344 提交 2007-04-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–268（165 aa）片段：Catalytic domain: Residues 104-268	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 347 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；300 K；20% PEG 3350, 0.2M MgCl2, 0.1M Hepes pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 300K	分辨率 2.80 Å R-free 0.270
2PJT Crystal structure of the catalytic domain of MMP-13 complexed with WAY-344 提交 2007-04-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–268（165 aa）片段：Catalytic domain: Residues 104-268	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 347 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；300 K；20% PEG 3350, 0.2M MgCl2, 0.1M Hepes pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 300K	分辨率 2.80 Å R-free 0.270
2PJT Crystal structure of the catalytic domain of MMP-13 complexed with WAY-344 提交 2007-04-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 104–268（165 aa）片段：Catalytic domain: Residues 104-268	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 347 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；300 K；20% PEG 3350, 0.2M MgCl2, 0.1M Hepes pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 300K	分辨率 2.80 Å R-free 0.270
2PJT Crystal structure of the catalytic domain of MMP-13 complexed with WAY-344 提交 2007-04-16	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 104–268（165 aa）片段：Catalytic domain: Residues 104-268	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 347 TERT-BUTYL 4-({[4-(BUT-2-YN-1-YLAMINO)PHENYL]SULFONYL}METHYL)-4-[(HYDROXYAMINO)CARBONYL]PIPERIDINE-1-CARBOXYLATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7；300 K；20% PEG 3350, 0.2M MgCl2, 0.1M Hepes pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 300K	分辨率 2.80 Å R-free 0.270
2YIG MMP13 in complex with a novel selective non zinc binding inhibitor 提交 2011-05-13	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）片段：CATALYTIC DOMAIN, RESIDUES 104-274 链 B 104–274（171 aa）片段：CATALYTIC DOMAIN, RESIDUES 104-274	未记录	5EL 4-(4-{[(3S)-3-HYDROXY-1-AZABICYCLO[2.2.2]OCT-3-YL]ETHYNYL}PHENOXY)-N-(PYRIDIN-4-YLMETHYL)BENZAMIDE × 2 ZN ZINC ION × 4 CA CALCIUM ION × 4 NA SODIUM ION × 3	X-RAY DIFFRACTION X-ray结晶条件 10-27% PEG 3350, 1.5 M AMMONIUM FORMATE, 0.1 M TRIS/HCL PH 8.5	分辨率 1.70 Å R-free 0.221
3ELM Crystal Structure of MMP-13 Complexed with Inhibitor 24f 提交 2008-09-22	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 104–274（171 aa）片段：UNP residues 104 to 274 链 B 104–274（171 aa）片段：UNP residues 104 to 274	未记录	ZN ZINC ION × 8 CA CALCIUM ION × 14 24F (2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；278 K；13% PEG 6K, 0.1M Tris, 1.2M NaAcetate, 2% glycerol, 15 mM CaCl2, 10 uM Zn(Ac)2, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K	分辨率 1.90 Å R-free 0.202
3ELM Crystal Structure of MMP-13 Complexed with Inhibitor 24f 提交 2008-09-22	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）片段：UNP residues 104 to 274 链 B 104–274（171 aa）片段：UNP residues 104 to 274	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 7 24F (2R)-({[5-(4-ethoxyphenyl)thiophen-2-yl]sulfonyl}amino){1-[(1-methylethoxy)carbonyl]piperidin-4-yl}ethanoic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；278 K；13% PEG 6K, 0.1M Tris, 1.2M NaAcetate, 2% glycerol, 15 mM CaCl2, 10 uM Zn(Ac)2, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K	分辨率 1.90 Å R-free 0.202
3I7G MMP-13 in complex with a non zinc-chelating inhibitor 提交 2009-07-08	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）片段：UNP residues 104-274 链 B 104–274（171 aa）片段：UNP residues 104-274	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 6 FMT FORMIC ACID × 2 732 5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.95 Å R-free 0.228
3I7G MMP-13 in complex with a non zinc-chelating inhibitor 提交 2009-07-08	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 104–274（171 aa）片段：UNP residues 104-274 链 B 104–274（171 aa）片段：UNP residues 104-274	未记录	ZN ZINC ION × 8 CA CALCIUM ION × 12 FMT FORMIC ACID × 4 732 5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide × 2	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 1.95 Å R-free 0.228
3I7I MMP-13 in complex with a non zinc-chelating inhibitor 提交 2009-07-08	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）片段：UNP residues 104-274 链 B 104–274（171 aa）片段：UNP residues 104-274	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 6 518 N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide × 1	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.21 Å R-free 0.314
3I7I MMP-13 in complex with a non zinc-chelating inhibitor 提交 2009-07-08	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 104–274（171 aa）片段：UNP residues 104-274 链 B 104–274（171 aa）片段：UNP residues 104-274	未记录	ZN ZINC ION × 8 CA CALCIUM ION × 12 518 N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide × 2	X-RAY DIFFRACTION mmCIF 未提供已读取条件	分辨率 2.21 Å R-free 0.314
3KEC Crystal Structure of Human MMP-13 complexed with a phenyl-2H-tetrazole compound 提交 2009-10-25	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 105–267（163 aa）片段：catalytic domain, UNP residues 104-270	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 SO4 SULFATE ION × 2 3KE 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid × 1 HAE ACETOHYDROXAMIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；Protein: 5.5 mg/ml MMP-13 with 200 uM surrogate inhibitor in 20mM Tris pH 8.5 and 5 mM CaCl2 reservoir: 1.1-1.6M Li2SO4 in 0.1M Hepes pH 7.4-8.2 drop ratio: 5ul protein + 1 ul reservoir, Vapor diffusion, sitting drop, temperature 277K	分辨率 2.05 Å R-free 0.204
3KEC Crystal Structure of Human MMP-13 complexed with a phenyl-2H-tetrazole compound 提交 2009-10-25	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 105–267（163 aa）片段：catalytic domain, UNP residues 104-270	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 3KE 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid × 1 HAE ACETOHYDROXAMIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；Protein: 5.5 mg/ml MMP-13 with 200 uM surrogate inhibitor in 20mM Tris pH 8.5 and 5 mM CaCl2 reservoir: 1.1-1.6M Li2SO4 in 0.1M Hepes pH 7.4-8.2 drop ratio: 5ul protein + 1 ul reservoir, Vapor diffusion, sitting drop, temperature 277K	分辨率 2.05 Å R-free 0.204
3KEJ Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound 提交 2009-10-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–270（167 aa）片段：catalytic domain, UNP residues 104-270	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 3EJ 4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；Protein: 5.5 mg/ml MMP-13 with 200 uM surrogate inhibitor in 20mM Tris pH 8.5 and 5 mM CaCl2. reservoir: 1.1-1.6M Li2SO4 in 0.1M Hepes pH 7.4-8.2. drop ratio: 5ul protein + 1 ul reservoir., VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.30 Å R-free 0.236
3KEJ Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound 提交 2009-10-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–270（167 aa）片段：catalytic domain, UNP residues 104-270	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 3EJ 4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；Protein: 5.5 mg/ml MMP-13 with 200 uM surrogate inhibitor in 20mM Tris pH 8.5 and 5 mM CaCl2. reservoir: 1.1-1.6M Li2SO4 in 0.1M Hepes pH 7.4-8.2. drop ratio: 5ul protein + 1 ul reservoir., VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.30 Å R-free 0.236
3KEK Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound 提交 2009-10-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 105–271（167 aa）片段：catalytic domain, UNP residues 104-270	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 3EK trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；Protein: 5.5 mg/ml MMP-13 with 200 uM surrogate inhibitor in 20mM Tris pH 8.5 and 5 mM CaCl2. reservoir: 1.1-1.6M Li2SO4 in 0.1M Hepes pH 7.4-8.2. drop ratio: 5ul protein + 1 ul reservoir., VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.97 Å R-free 0.218
3KEK Crystal Structure of Human MMP-13 complexed with a (pyridin-4-yl)-2H-tetrazole compound 提交 2009-10-26	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 105–271（167 aa）片段：catalytic domain, UNP residues 104-270	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 3EK trans-4-[(3-{2-[(4-fluorobenzyl)carbamoyl]-6-methylpyridin-4-yl}-1H-1,2,4-triazol-1-yl)methyl]cyclohexanecarboxylic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；Protein: 5.5 mg/ml MMP-13 with 200 uM surrogate inhibitor in 20mM Tris pH 8.5 and 5 mM CaCl2. reservoir: 1.1-1.6M Li2SO4 in 0.1M Hepes pH 7.4-8.2. drop ratio: 5ul protein + 1 ul reservoir., VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.97 Å R-free 0.218
3KRY Crystal structure of MMP-13 in complex with SC-78080 提交 2009-11-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–267（164 aa）片段：catalytic domain, residues 104-267	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 3KR 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；100mM Hepes buffer, pH 7.4 1.4M Li2SO4, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.90 Å R-free 0.256
3KRY Crystal structure of MMP-13 in complex with SC-78080 提交 2009-11-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–267（164 aa）片段：catalytic domain, residues 104-267	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 3KR 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；100mM Hepes buffer, pH 7.4 1.4M Li2SO4, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.90 Å R-free 0.256
3KRY Crystal structure of MMP-13 in complex with SC-78080 提交 2009-11-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 104–267（164 aa）片段：catalytic domain, residues 104-267	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 3KR 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；100mM Hepes buffer, pH 7.4 1.4M Li2SO4, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.90 Å R-free 0.256
3KRY Crystal structure of MMP-13 in complex with SC-78080 提交 2009-11-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 104–267（164 aa）片段：catalytic domain, residues 104-267	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 3KR 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；100mM Hepes buffer, pH 7.4 1.4M Li2SO4, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.90 Å R-free 0.256
3KRY Crystal structure of MMP-13 in complex with SC-78080 提交 2009-11-19	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 104–267（164 aa）片段：catalytic domain, residues 104-267 链 B 104–267（164 aa）片段：catalytic domain, residues 104-267 链 C 104–267（164 aa）片段：catalytic domain, residues 104-267 链 D 104–267（164 aa）片段：catalytic domain, residues 104-267	未记录	ZN ZINC ION × 8 CA CALCIUM ION × 8 3KR 1-(2-methoxyethyl)-N-oxo-4-({4-[4-(trifluoromethoxy)phenoxy]phenyl}sulfonyl)piperidine-4-carboxamide × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.4；277 K；100mM Hepes buffer, pH 7.4 1.4M Li2SO4, VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 1.90 Å R-free 0.256
3LJZ Crystal Structure of Human MMP-13 complexed with an Amino-2-indanol compound 提交 2010-01-26	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 105–267（163 aa）片段：UNP residues 104-267	突变：Y104A	CA CALCIUM ION × 2 ZN ZINC ION × 2 SO4 SULFATE ION × 2 LA3 (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；Protein: 5.5 mg/ml MMP-13 with 200 uM surrogate inhibitor in 20mM Tris pH 8.5 and 5 mM CaCl2. reservoir: 1.1-1.6M Li2SO4 in 0.1M Hepes pH 7.4-8.2. drop ratio: 5ul protein + 1 ul reservoir. , VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.00 Å R-free 0.228
3LJZ Crystal Structure of Human MMP-13 complexed with an Amino-2-indanol compound 提交 2010-01-26	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 105–267（163 aa）片段：UNP residues 104-267	突变：Y104A	CA CALCIUM ION × 2 ZN ZINC ION × 2 SO4 SULFATE ION × 2 LA3 (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；Protein: 5.5 mg/ml MMP-13 with 200 uM surrogate inhibitor in 20mM Tris pH 8.5 and 5 mM CaCl2. reservoir: 1.1-1.6M Li2SO4 in 0.1M Hepes pH 7.4-8.2. drop ratio: 5ul protein + 1 ul reservoir. , VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.00 Å R-free 0.228
3LJZ Crystal Structure of Human MMP-13 complexed with an Amino-2-indanol compound 提交 2010-01-26	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 105–267（163 aa）片段：UNP residues 104-267	突变：Y104A	CA CALCIUM ION × 2 ZN ZINC ION × 2 SO4 SULFATE ION × 2 LA3 (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；Protein: 5.5 mg/ml MMP-13 with 200 uM surrogate inhibitor in 20mM Tris pH 8.5 and 5 mM CaCl2. reservoir: 1.1-1.6M Li2SO4 in 0.1M Hepes pH 7.4-8.2. drop ratio: 5ul protein + 1 ul reservoir. , VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.00 Å R-free 0.228
3LJZ Crystal Structure of Human MMP-13 complexed with an Amino-2-indanol compound 提交 2010-01-26	构建体不同突变/修饰不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 105–267（163 aa）片段：UNP residues 104-267	突变：Y104A	CA CALCIUM ION × 2 ZN ZINC ION × 2 SO4 SULFATE ION × 3 LA3 (2R)-2-[4-(1,3-benzodioxol-5-yl)benzyl]-N~4~-hydroxy-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide × 1 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；Protein: 5.5 mg/ml MMP-13 with 200 uM surrogate inhibitor in 20mM Tris pH 8.5 and 5 mM CaCl2. reservoir: 1.1-1.6M Li2SO4 in 0.1M Hepes pH 7.4-8.2. drop ratio: 5ul protein + 1 ul reservoir. , VAPOR DIFFUSION, SITTING DROP, temperature 277K	分辨率 2.00 Å R-free 0.228
3O2X MMP-13 in complex with selective tetrazole core inhibitor 提交 2010-07-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 105–267（163 aa）片段：Catalytic domain	未记录	3O2 N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide × 1 ZN ZINC ION × 2 CA CALCIUM ION × 2 SO4 SULFATE ION × 3 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.7；277 K；Lithium sulfate, HEPES buffer,pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.210
3O2X MMP-13 in complex with selective tetrazole core inhibitor 提交 2010-07-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 105–267（163 aa）片段：Catalytic domain	未记录	3O2 N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide × 1 ZN ZINC ION × 2 CA CALCIUM ION × 2 SO4 SULFATE ION × 3 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.7；277 K；Lithium sulfate, HEPES buffer,pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.210
3O2X MMP-13 in complex with selective tetrazole core inhibitor 提交 2010-07-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 C 105–267（163 aa）片段：Catalytic domain	未记录	3O2 N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide × 1 ZN ZINC ION × 2 CA CALCIUM ION × 2 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.7；277 K；Lithium sulfate, HEPES buffer,pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.210
3O2X MMP-13 in complex with selective tetrazole core inhibitor 提交 2010-07-22	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 D 105–267（163 aa）片段：Catalytic domain	未记录	3O2 N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide × 1 ZN ZINC ION × 2 CA CALCIUM ION × 2 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.7；277 K；Lithium sulfate, HEPES buffer,pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.210
3O2X MMP-13 in complex with selective tetrazole core inhibitor 提交 2010-07-22	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 5 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 105–267（163 aa）片段：Catalytic domain 链 B 105–267（163 aa）片段：Catalytic domain 链 C 105–267（163 aa）片段：Catalytic domain 链 D 105–267（163 aa）片段：Catalytic domain	未记录	3O2 N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide × 4 ZN ZINC ION × 8 CA CALCIUM ION × 8 SO4 SULFATE ION × 9 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.7；277 K；Lithium sulfate, HEPES buffer,pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.210
3O2X MMP-13 in complex with selective tetrazole core inhibitor 提交 2010-07-22	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 6 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 105–267（163 aa）片段：Catalytic domain 链 C 105–267（163 aa）片段：Catalytic domain	未记录	3O2 N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide × 2 ZN ZINC ION × 4 CA CALCIUM ION × 4 SO4 SULFATE ION × 4 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.7；277 K；Lithium sulfate, HEPES buffer,pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.210
3O2X MMP-13 in complex with selective tetrazole core inhibitor 提交 2010-07-22	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 7 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 B 105–267（163 aa）片段：Catalytic domain 链 D 105–267（163 aa）片段：Catalytic domain	未记录	3O2 N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide × 2 ZN ZINC ION × 4 CA CALCIUM ION × 4 SO4 SULFATE ION × 5 EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 7.7；277 K；Lithium sulfate, HEPES buffer,pH 7.7, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.90 Å R-free 0.210
3TVC Human MMP13 in complex with L-glutamate motif inhibitor 提交 2011-09-20	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–272（169 aa）片段：MMP-13 catalytic subunit (UNP residues 104-272)	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 E3P N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine × 1 PEG DI(HYDROXYETHYL)ETHER × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；PROTEIN-INHIBITOR SOLUTION: MMP13 AT 20 MG/ML CO-CRYSTALLIZED WITH E3P AT 1.1 MILLI-M. RESERVOIR SOLUTION: 17.5% PEG 20K, 0.1 M MES, 0.02 M NACL. CRYOPROTECTANT: 5% DIETHYLENE GLYCOL, 5% ETHYLENE GLYCOL, 5% MPD, 5% PROPYLENE GLYCOL, 5% DMSO, 5% GLYCEROL, 0.005 M 3-(-PYRIDINIO)-1-PROPANESULFONATE, 10% PEG 20K, 0.033 M SODIUM ACETATE, 0.033 M ADA, 0.033 M BICINE, PH 5.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K	分辨率 2.43 Å R-free 0.234
3WV1 Crystal structure of the catalytic domain of MMP-13 complexed with 4-(2-((6-fluoro-2-((3-methoxybenzyl)carbamoyl)-4-oxo-3,4-dihydroquinazolin-5-yl)oxy)ethyl)benzoic acid 提交 2014-05-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–274（171 aa）片段：catalytic domain, residues 104-274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 NA SODIUM ION × 1 FMT FORMIC ACID × 1 WHH 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；8-16%(w/v) PEG8000, 1.0-1.5M ammonium formate, 0.1M Tris HCl, pH 8.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.98 Å R-free 0.220
3WV1 Crystal structure of the catalytic domain of MMP-13 complexed with 4-(2-((6-fluoro-2-((3-methoxybenzyl)carbamoyl)-4-oxo-3,4-dihydroquinazolin-5-yl)oxy)ethyl)benzoic acid 提交 2014-05-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–274（171 aa）片段：catalytic domain, residues 104-274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 NA SODIUM ION × 1 FMT FORMIC ACID × 1 WHH 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；8-16%(w/v) PEG8000, 1.0-1.5M ammonium formate, 0.1M Tris HCl, pH 8.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.98 Å R-free 0.220
3WV1 Crystal structure of the catalytic domain of MMP-13 complexed with 4-(2-((6-fluoro-2-((3-methoxybenzyl)carbamoyl)-4-oxo-3,4-dihydroquinazolin-5-yl)oxy)ethyl)benzoic acid 提交 2014-05-12	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）片段：catalytic domain, residues 104-274 链 B 104–274（171 aa）片段：catalytic domain, residues 104-274	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 4 NA SODIUM ION × 2 FMT FORMIC ACID × 2 WHH 4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；8-16%(w/v) PEG8000, 1.0-1.5M ammonium formate, 0.1M Tris HCl, pH 8.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.98 Å R-free 0.220
3WV2 Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide 提交 2014-05-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–274（171 aa）片段：catalytic domain, residues 104-274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 NA SODIUM ION × 1 WGG N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；5uM Zn(OAc)2, 5mM CaCl2, 50mM NaCl, 20mM Tris HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.30 Å R-free 0.241
3WV2 Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide 提交 2014-05-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–274（171 aa）片段：catalytic domain, residues 104-274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 NA SODIUM ION × 1 WGG N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；5uM Zn(OAc)2, 5mM CaCl2, 50mM NaCl, 20mM Tris HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.30 Å R-free 0.241
3WV2 Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide 提交 2014-05-12	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）片段：catalytic domain, residues 104-274 链 B 104–274（171 aa）片段：catalytic domain, residues 104-274	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 4 NA SODIUM ION × 2 WGG N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；5uM Zn(OAc)2, 5mM CaCl2, 50mM NaCl, 20mM Tris HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.30 Å R-free 0.241
3WV3 Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide 提交 2014-05-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–274（171 aa）片段：catalytic domain, residues 104-274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 NA SODIUM ION × 1 FMT FORMIC ACID × 1 EDO 1,2-ETHANEDIOL × 1 WLL N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100mM TrisHCl, 1500mM ammonium formate, 17.7% PEG8000, pH 8.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.60 Å R-free 0.212
3WV3 Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide 提交 2014-05-12	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–274（171 aa）片段：catalytic domain, residues 104-274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 NA SODIUM ION × 1 FMT FORMIC ACID × 1 EDO 1,2-ETHANEDIOL × 1 WLL N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100mM TrisHCl, 1500mM ammonium formate, 17.7% PEG8000, pH 8.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.60 Å R-free 0.212
3WV3 Crystal structure of the catalytic domain of MMP-13 complexed with N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide 提交 2014-05-12	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）片段：catalytic domain, residues 104-274 链 B 104–274（171 aa）片段：catalytic domain, residues 104-274	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 4 NA SODIUM ION × 2 FMT FORMIC ACID × 2 EDO 1,2-ETHANEDIOL × 2 WLL N-(3-methoxybenzyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；100mM TrisHCl, 1500mM ammonium formate, 17.7% PEG8000, pH 8.5, vapor diffusion, hanging drop, temperature 293K	分辨率 1.60 Å R-free 0.212
3ZXH MMP-13 complexed with 2-Napthylsulfonamide hydroxamic acid inhibitor 提交 2011-08-10	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 104–274（171 aa）片段：PROTEASE DOMAIN, RESIDUES 104-274 链 B 104–274（171 aa）片段：PROTEASE DOMAIN, RESIDUES 104-274	未记录	ZN ZINC ION × 8 CA CALCIUM ION × 14 E41 N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsulfonyl)-D-valinamide × 4 GOL GLYCEROL × 10	X-RAY DIFFRACTION X-ray结晶条件 pH 8.2；277 K；15% PEG 6K, 0.1M TRIS PH 8.2, 0.9 M HCOONA, 4 DEG. CELSIUS.	分辨率 1.30 Å R-free 0.159
3ZXH MMP-13 complexed with 2-Napthylsulfonamide hydroxamic acid inhibitor 提交 2011-08-10	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）片段：PROTEASE DOMAIN, RESIDUES 104-274 链 B 104–274（171 aa）片段：PROTEASE DOMAIN, RESIDUES 104-274	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 7 E41 N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsulfonyl)-D-valinamide × 2 GOL GLYCEROL × 5	X-RAY DIFFRACTION X-ray结晶条件 pH 8.2；277 K；15% PEG 6K, 0.1M TRIS PH 8.2, 0.9 M HCOONA, 4 DEG. CELSIUS.	分辨率 1.30 Å R-free 0.159
456C CRYSTAL STRUCTURE OF COLLAGENASE-3 (MMP-13) COMPLEXED TO A DIPHENYL-ETHER SULPHONE BASED HYDROXAMIC ACID 提交 1998-08-06	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–271（168 aa）片段：CATALYTIC DOMAIN, RESIDUES 110-269 链 B 104–271（168 aa）片段：CATALYTIC DOMAIN, RESIDUES 110-269	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 2 CBP 2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-TETRAHYDRO-PYRAN-4-YL}-N-HYDROXY-ACETAMIDE × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 8；pH 8.0	分辨率 2.40 Å R-free 0.338
4A7B MMP13 IN COMPLEX WITH A NOVEL SELECTIVE NON ZINC BINDING INHIBITOR CMPD22 提交 2011-11-11	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 104–272（169 aa）片段：CATALYTIC DOMAIN, RESIDUES 104-272 链 B 104–272（169 aa）片段：CATALYTIC DOMAIN, RESIDUES 104-272	未记录	3W5 N-[(3S)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide × 2 HAE ACETOHYDROXAMIC ACID × 4 GOL GLYCEROL × 4 ZN ZINC ION × 8 CA CALCIUM ION × 8 NA SODIUM ION × 4 3W4 N-[(3R)-1,1-dioxidotetrahydro-2H-thiopyran-3-yl]-4-(4-{[(3S)-3-hydroxy-1-azabicyclo[2.2.2]oct-3-yl]ethynyl}phenoxy)benzamide × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；10-27% PEG 3350, 1.5 M AMMONIUM FORMATE, 0.1 M TRIS/HCL PH 8.5	分辨率 2.20 Å R-free 0.253
4FU4 Human collagenase 3 (MMP-13) with peptide from pro-domain 提交 2012-06-28	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–471（368 aa）片段：Inactive full form (UNP residues 104-471) 链 C 25–50（26 aa）片段：pro-domain fragment (UNP residues 25-50)	突变：E223A	ZN ZINC ION × 2 CA CALCIUM ION × 4 CL CHLORIDE ION × 2 EDO 1,2-ETHANEDIOL × 12	X-RAY DIFFRACTION X-ray结晶条件 SLOW COOLING；pH 7.5；277 K；PROPEPTIDE IMPURITY INDUCES CRYSTALLIZATION ON COLD STORAGE CRYOPROTECTANT: 20% MPEG2K, 10% MPEG550, 10% ethylene glycol, 90mM imidazole malate, pH 6.0, SLOW COOLING, temperature 277.0K	分辨率 2.85 Å R-free 0.247
4FU4 Human collagenase 3 (MMP-13) with peptide from pro-domain 提交 2012-06-28	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 B 104–471（368 aa）片段：Inactive full form (UNP residues 104-471) 链 D 25–50（26 aa）片段：pro-domain fragment (UNP residues 25-50)	突变：E223A	ZN ZINC ION × 2 CA CALCIUM ION × 4 CL CHLORIDE ION × 2 EDO 1,2-ETHANEDIOL × 14	X-RAY DIFFRACTION X-ray结晶条件 SLOW COOLING；pH 7.5；277 K；PROPEPTIDE IMPURITY INDUCES CRYSTALLIZATION ON COLD STORAGE CRYOPROTECTANT: 20% MPEG2K, 10% MPEG550, 10% ethylene glycol, 90mM imidazole malate, pH 6.0, SLOW COOLING, temperature 277.0K	分辨率 2.85 Å R-free 0.247
4FVL Human collagenase 3 (MMP-13) full form with peptides from pro-domain 提交 2012-06-29	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–471（368 aa）片段：Inactive full form (UNP residues 104-471) 链 C 31–50（20 aa）片段：pro-domain fragment (UNP residues 31-50)	突变：E223A	ZN ZINC ION × 2 CA CALCIUM ION × 5 CL CHLORIDE ION × 2 GOL GLYCEROL × 3 PGO S-1,2-PROPANEDIOL × 16 PEG DI(HYDROXYETHYL)ETHER × 5	X-RAY DIFFRACTION X-ray结晶条件 SLOW COOLING；pH 7.5；277 K；propeptide impurity induces crystallization on cold storage cryoprotectant: 10% Di-ethylene glycol, 10% 1.2-propanediol, 10% glycerol, 10% PEG 10K, 10% PCTP 80/20, 0.2 M NaCl, pH 7.5, SLOW COOLING, temperature 277.0K	分辨率 2.44 Å R-free 0.223
4FVL Human collagenase 3 (MMP-13) full form with peptides from pro-domain 提交 2012-06-29	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 B 104–471（368 aa）片段：Inactive full form (UNP residues 104-471) 链 D 31–50（20 aa）片段：pro-domain fragment (UNP residues 31-50)	突变：E223A	ZN ZINC ION × 2 CA CALCIUM ION × 5 CL CHLORIDE ION × 1 GOL GLYCEROL × 7 PGO S-1,2-PROPANEDIOL × 12 PEG DI(HYDROXYETHYL)ETHER × 4	X-RAY DIFFRACTION X-ray结晶条件 SLOW COOLING；pH 7.5；277 K；propeptide impurity induces crystallization on cold storage cryoprotectant: 10% Di-ethylene glycol, 10% 1.2-propanediol, 10% glycerol, 10% PEG 10K, 10% PCTP 80/20, 0.2 M NaCl, pH 7.5, SLOW COOLING, temperature 277.0K	分辨率 2.44 Å R-free 0.223
4G0D Human collagenase 3 (MMP-13) full form with peptides from pro-domain 提交 2012-07-09	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–471（368 aa）片段：Inactive full form (UNP residues 104-471) 链 W 25–50（26 aa）片段：pro-domain fragment (UNP residues 25-50)	突变：E223A	ZN ZINC ION × 2 CA CALCIUM ION × 5 CL CHLORIDE ION × 1 PGO S-1,2-PROPANEDIOL × 11 PEG DI(HYDROXYETHYL)ETHER × 1	X-RAY DIFFRACTION X-ray结晶条件 SLOW COOLING；pH 7.5；277 K；propeptide impurity induces crystallization on cold storage Cryoprotectant: 10% PEG 10K, 5% di-ethylene glycol, 20% 1.2-propanediol, 5% glycerol, .2 M NaCl, 10% PCTP buffer 8:2 ratio, pH 7.5, SLOW COOLING, temperature 277.0K	分辨率 2.54 Å R-free 0.241
4G0D Human collagenase 3 (MMP-13) full form with peptides from pro-domain 提交 2012-07-09	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 B 104–471（368 aa）片段：Inactive full form (UNP residues 104-471) 链 X 25–50（26 aa）片段：pro-domain fragment (UNP residues 25-50)	突变：E223A	ZN ZINC ION × 2 CA CALCIUM ION × 6 CL CHLORIDE ION × 2 PGO S-1,2-PROPANEDIOL × 5 PEG DI(HYDROXYETHYL)ETHER × 3 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 SLOW COOLING；pH 7.5；277 K；propeptide impurity induces crystallization on cold storage Cryoprotectant: 10% PEG 10K, 5% di-ethylene glycol, 20% 1.2-propanediol, 5% glycerol, .2 M NaCl, 10% PCTP buffer 8:2 ratio, pH 7.5, SLOW COOLING, temperature 277.0K	分辨率 2.54 Å R-free 0.241
4G0D Human collagenase 3 (MMP-13) full form with peptides from pro-domain 提交 2012-07-09	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 C 104–471（368 aa）片段：Inactive full form (UNP residues 104-471) 链 Y 25–50（26 aa）片段：pro-domain fragment (UNP residues 25-50)	突变：E223A	ZN ZINC ION × 2 CA CALCIUM ION × 7 CL CHLORIDE ION × 2 PGO S-1,2-PROPANEDIOL × 11 GOL GLYCEROL × 3	X-RAY DIFFRACTION X-ray结晶条件 SLOW COOLING；pH 7.5；277 K；propeptide impurity induces crystallization on cold storage Cryoprotectant: 10% PEG 10K, 5% di-ethylene glycol, 20% 1.2-propanediol, 5% glycerol, .2 M NaCl, 10% PCTP buffer 8:2 ratio, pH 7.5, SLOW COOLING, temperature 277.0K	分辨率 2.54 Å R-free 0.241
4G0D Human collagenase 3 (MMP-13) full form with peptides from pro-domain 提交 2012-07-09	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 4 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 D 104–471（368 aa）片段：Inactive full form (UNP residues 104-471) 链 Z 25–50（26 aa）片段：pro-domain fragment (UNP residues 25-50)	突变：E223A	ZN ZINC ION × 2 CA CALCIUM ION × 5 CL CHLORIDE ION × 3 PGO S-1,2-PROPANEDIOL × 11	X-RAY DIFFRACTION X-ray结晶条件 SLOW COOLING；pH 7.5；277 K；propeptide impurity induces crystallization on cold storage Cryoprotectant: 10% PEG 10K, 5% di-ethylene glycol, 20% 1.2-propanediol, 5% glycerol, .2 M NaCl, 10% PCTP buffer 8:2 ratio, pH 7.5, SLOW COOLING, temperature 277.0K	分辨率 2.54 Å R-free 0.241
4JP4 Mmp13 in complex with a reverse hydroxamate Zn-binder 提交 2013-03-19	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 103–274（172 aa）片段：UNP RESIDUES 103-274 链 B 103–274（172 aa）片段：UNP RESIDUES 103-274	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 4 NA SODIUM ION × 2 AZ4 N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；27.5% PEG 4000, 1.25M AmFormate, 100mM TrisHCl pH 8.5 , VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 1.43 Å R-free 0.175
4JPA Mmp13 in complex with a piperazine hydantoin ligand 提交 2013-03-19	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 103–274（172 aa）片段：UNP RESIDUES 103-274 链 B 103–274（172 aa）片段：UNP RESIDUES 103-274	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 4 NA SODIUM ION × 2 AZ6 3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；292 K；27.5% PEG 4000 1.25M AmFormate, 100mM TrisHCl pH 8.5 , VAPOR DIFFUSION, HANGING DROP, temperature 292K	分辨率 2.00 Å R-free 0.230
4L19 Matrix metalloproteinase-13 complexed with selective inhibitor compound Q1 提交 2013-06-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–274（171 aa）片段：Catalytic domain (UNP residues 104-274)	未记录	ZN ZINC ION × 3 CA CALCIUM ION × 2 FMT FORMIC ACID × 1 1UA 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；277 K；0.1M Tris, 1.5M ammonium formate, 10%-14% PEG4000, 0.017M compound Q1, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.66 Å R-free 0.199
4L19 Matrix metalloproteinase-13 complexed with selective inhibitor compound Q1 提交 2013-06-02	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–274（171 aa）片段：Catalytic domain (UNP residues 104-274)	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 FMT FORMIC ACID × 4 1UA 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one × 1 GOL GLYCEROL × 2	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；277 K；0.1M Tris, 1.5M ammonium formate, 10%-14% PEG4000, 0.017M compound Q1, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.66 Å R-free 0.199
4L19 Matrix metalloproteinase-13 complexed with selective inhibitor compound Q1 提交 2013-06-02	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 3 蛋白同源多聚体同源多聚体；蛋白 × 4 PDB 声明：tetrameric	链 A 104–274（171 aa）片段：Catalytic domain (UNP residues 104-274) 链 B 104–274（171 aa）片段：Catalytic domain (UNP residues 104-274)	未记录	ZN ZINC ION × 10 CA CALCIUM ION × 8 FMT FORMIC ACID × 10 1UA 2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one × 6 GOL GLYCEROL × 6	X-RAY DIFFRACTION X-ray结晶条件 pH 8.5；277 K；0.1M Tris, 1.5M ammonium formate, 10%-14% PEG4000, 0.017M compound Q1, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K	分辨率 1.66 Å R-free 0.199
5B5O Crystal structure of the catalytic domain of MMP-13 complexed with N-phenyl-4-((4H-1,2,4-triazol-3-ylsulfanyl)methyl)-1,3-thiazol-2-amine 提交 2016-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 103–274（172 aa）片段：catalytic domain, residues 103-274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 NA SODIUM ION × 1 EDO 1,2-ETHANEDIOL × 1 WMM N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；100mM TrisHCl, 1500mM ammonium formate, 10.4% PEG8000	分辨率 1.20 Å R-free 0.185
5B5O Crystal structure of the catalytic domain of MMP-13 complexed with N-phenyl-4-((4H-1,2,4-triazol-3-ylsulfanyl)methyl)-1,3-thiazol-2-amine 提交 2016-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 103–274（172 aa）片段：catalytic domain, residues 103-274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 NA SODIUM ION × 1 WMM N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；100mM TrisHCl, 1500mM ammonium formate, 10.4% PEG8000	分辨率 1.20 Å R-free 0.185
5B5P Crystal structure of the catalytic domain of MMP-13 complexed with 4-oxo-N-(3-(2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy)benzyl)-3,4-dihydroquinazoline-2-carboxamide 提交 2016-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 103–274（172 aa）片段：catalytic domain, residues 103-274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 WNN 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；100mM TrisHCl, 1000mM ammonium formate, 15.3% PEG8000	分辨率 1.60 Å R-free 0.208
5B5P Crystal structure of the catalytic domain of MMP-13 complexed with 4-oxo-N-(3-(2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy)benzyl)-3,4-dihydroquinazoline-2-carboxamide 提交 2016-05-13	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 103–274（172 aa）片段：catalytic domain, residues 103-274	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 WNN 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；100mM TrisHCl, 1000mM ammonium formate, 15.3% PEG8000	分辨率 1.60 Å R-free 0.208
5BOT X-RAY Co-structure of MMP-13 with ethyl 5-carbamoyl-1H-indole-2-carboxylate 提交 2015-05-27	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）片段：UNP residues 104-274 链 B 104–274（171 aa）片段：UNP residues 104-274	未记录	4UM ethyl 5-carbamoyl-1H-indole-2-carboxylate × 2 ZN ZINC ION × 4 CA CALCIUM ION × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；14-28% PEG 4000 0.6M Ammonium Formate 0. M Tris pH 8	分辨率 1.85 Å R-free 0.229
5BOY X-RAY Co-structure of MMP-13 with ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-Carboxylate 提交 2015-05-27	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）片段：UNP residues 104-274 链 B 104–274（171 aa）片段：UNP residues 104-274	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 6 4UE ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-carboxylate × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；10% PEG 4000, 1M Ammonimum Formate, 100 mM Tris pH 8	分辨率 2.03 Å R-free 0.190
5BPA X-RAY Co-structure of MMP-13 with 4-[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}formamido)methyl]benzoate 提交 2015-05-27	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）片段：UNP residues 104-274 链 B 104–274（171 aa）片段：UNP residues 104-274	未记录	ZN ZINC ION × 4 CA CALCIUM ION × 6 4UF 4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 8；293 K；10% PEG4000, 1M Ammonium Formate, 100 mM Tris	分辨率 1.79 Å R-free 0.280
5UWK Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-10a 提交 2017-02-21	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–274（171 aa）	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 8OM (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；0.2 M magnesium chloride, 0.1 M Tris:HCl pH 8.5, 25% PEG 3350	分辨率 1.60 Å R-free 0.199
5UWK Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-10a 提交 2017-02-21	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–274（171 aa）	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 8OM (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；0.2 M magnesium chloride, 0.1 M Tris:HCl pH 8.5, 25% PEG 3350	分辨率 1.60 Å R-free 0.199
5UWL Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-17a 提交 2017-02-21	配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–274（171 aa）	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 8OJ (S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.2 M sodium chloride, 0.1 M Tris pH 7, 1.0 M sodium citrate	分辨率 2.55 Å R-free 0.239
5UWL Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-17a 提交 2017-02-21	配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–274（171 aa）	未记录	ZN ZINC ION × 1 CA CALCIUM ION × 2 8OJ (S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；0.2 M sodium chloride, 0.1 M Tris pH 7, 1.0 M sodium citrate	分辨率 2.55 Å R-free 0.239
5UWM Matrix metalloproteinase-13 complexed with selective inhibitor compound (R)-17a 提交 2017-02-21	聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 A 104–274（171 aa）	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 8OA (R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；0.2 M lithium sulfate 0.1 M Tris:HCl pH 8.5, 30% polyethylene glycol 4000	分辨率 1.62 Å R-free 0.178
5UWM Matrix metalloproteinase-13 complexed with selective inhibitor compound (R)-17a 提交 2017-02-21	聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白异源复合物异源复合物；蛋白 × 2 PDB 声明：dimeric	链 B 104–274（171 aa）	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 8OA (R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；0.2 M lithium sulfate 0.1 M Tris:HCl pH 8.5, 30% polyethylene glycol 4000	分辨率 1.62 Å R-free 0.178
6HV2 MMP-13 in complex with the peptide IMISF 提交 2018-10-10	构建体不同突变/修饰不同聚集状态不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 103–270（168 aa）链 B 163–167（5 aa）	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 3 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；293 K；50 mM glycine, 20% PEG4000, 1 M ammonium formate, pH 9.4	分辨率 1.71 Å R-free 0.263
7JU8 X-ray structure of MMP-13 in Complex with 4-(1,2,3-thiadiazol-4-yl)pyridine 提交 2020-08-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–274（171 aa）片段：PROTEASE	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 9DY 4-(1,2,3-thiadiazol-4-yl)pyridine × 1 FMT FORMIC ACID × 6 PGE TRIETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；10% w/v PEG4000, 1 M ammonium formate, and 100 mM Tris, pH 8.0	分辨率 2.00 Å R-free 0.264
7JU8 X-ray structure of MMP-13 in Complex with 4-(1,2,3-thiadiazol-4-yl)pyridine 提交 2020-08-19	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–274（171 aa）片段：PROTEASE	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 2 9DY 4-(1,2,3-thiadiazol-4-yl)pyridine × 1 FMT FORMIC ACID × 5 PG4 TETRAETHYLENE GLYCOL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；10% w/v PEG4000, 1 M ammonium formate, and 100 mM Tris, pH 8.0	分辨率 2.00 Å R-free 0.264
830C COLLAGENASE-3 (MMP-13) COMPLEXED TO A SULPHONE-BASED HYDROXAMIC ACID 提交 1998-08-06	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 1 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 A 104–271（168 aa）片段：CATALYTIC DOMAIN	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 1 RS1 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8；pH 8.0	分辨率 1.60 Å R-free 0.266
830C COLLAGENASE-3 (MMP-13) COMPLEXED TO A SULPHONE-BASED HYDROXAMIC ACID 提交 1998-08-06	构建体不同配体/离子不同实验环境不同结构质量不同	Assembly 2 蛋白单体单体；蛋白 × 1 PDB 声明：monomeric	链 B 104–271（168 aa）片段：CATALYTIC DOMAIN	未记录	ZN ZINC ION × 2 CA CALCIUM ION × 1 RS1 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 8；pH 8.0	分辨率 1.60 Å R-free 0.266

共 48 个其他 PDB 条目、102 个 assembly。打开独立比较页并筛选聚集状态

查看构建体与数据证据

UniProt名称	MMP13_HUMAN
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 2–172； UniProt 104–274 作者链 B； PDB构建体 2–172； UniProt 104–274 作者链 C； PDB构建体 2–172； UniProt 104–274 作者链 D； PDB构建体 2–172； UniProt 104–274 作者链 E； PDB构建体 2–172； UniProt 104–274

页面优先展示蛋白身份、当前 assembly、共同组分、聚集状态和跨 PDB 结构链接。链映射与序列区间收在“数据证据”中；数据库内部编号、导入时间和 assembly 操作表达式仅用于维护，因此不在读者页面展示。

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

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

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2. 结构基本信息 2. Structure Basics

条目编号 entry_id	5uwn
沉积日期 deposition_date	2017-02-21
结构标题 title	Matrix metalloproteinase-13 complexed with selective inhibitor compound 10d
关键词 keywords	Metalloproteinase, collagenase, MMP-13, hydrolase, hydrolase-hydrolase inhibitor complex; hydrolase/hydrolase inhibitor
实验方法 method	X-RAY DIFFRACTION

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3. SAXS 参数 (CRYSOL 理论计算) 3. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	32.27 Å
回转半径 Rg (电子) rg_electron	31.38 Å
零角强度 I(0) i0	154082000.00
分子量 molecular_weight	97577.0 kDa
排除体积 excluded_volume	120870 Å³
包络体积 envelope_volume	155630 Å³
水化壳体积 shell_volume	40878 Å³
包络直径 envelope_diameter	106.8 Å
壳层 Rg shell_rg	38.80 Å
包络 Rg envelope_rg	30.91 Å
形状 Rg shape_rg	31.34 Å
总 Rg total_rg	32.11 Å
总原子数 total_atoms	6833
残基数 n_residues	829
球谐函数阶数 n_harmonics	20
q 范围 q_range	— – 0.5000 Å⁻¹
数据点数 n_points	101
壳层类型 shell_type	directional
溶剂电子密度 solvent_density	0.3340 e/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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4. P(r) 距离分布 (GNOM 反演) 4. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	96.5 Å
Rg (实空间) rg_real	32.06 Å
Rg 误差 (实空间) rg_real_error	0.57 Å
I(0) (实空间) i0_real	1.5410e+08
I(0) 误差 (实空间) i0_real_error	1.9960e+06
Rg (倒空间) rg_reciprocal	32.15 Å
I(0) (倒空间) i0_reciprocal	154100000.0000
解质量估计 total_estimate	0.9089
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	47.3 Å
偏度 Skewness skewness	0.053
峰度 Kurtosis kurtosis	-0.629
角度范围 angular_range	— – 0.2450 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	77280000.0000
实空间数据点数 n_real_points	50
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.956; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.949

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5. 晶体学与实验 5. Crystallography & Experiment

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6. 实体与聚合物信息 Entities & Polymers (5)

实体 1 Entity 1 polymer

描述 description	Collagenase 3
分子量 formula_weight	19366.6 kDa
EC 编号 ec_number	3.4.24.-
来源方法 src_method	man
拷贝数 entity_count	5

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A,B,C,D,E
原子数 atom_count	6833

MYNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGDEDPN

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	Human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli BL21(DE3)

实体 2 Entity 2 non-polymer

描述 description	ZINC ION
分子量 formula_weight	65.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	10

实体 3 Entity 3 non-polymer

描述 description	CALCIUM ION
分子量 formula_weight	40.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	10

实体 4 Entity 4 non-polymer

描述 description	;N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami de ;
分子量 formula_weight	456.6 kDa
来源方法 src_method	syn
拷贝数 entity_count	5

实体 5 Entity 5 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	14

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7. 折叠分类 (SCOP + CATH) 5 domains

CATH v4.4 (5 domains)

结构域编号 domain_id	5uwnA00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	390 — Collagenase (Catalytic Domain)
同源超家族 H-superfamily homologous superfamily	10 — Collagenase (Catalytic Domain)

结构域编号 domain_id	5uwnB00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	390 — Collagenase (Catalytic Domain)
同源超家族 H-superfamily homologous superfamily	10 — Collagenase (Catalytic Domain)

结构域编号 domain_id	5uwnC00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	390 — Collagenase (Catalytic Domain)
同源超家族 H-superfamily homologous superfamily	10 — Collagenase (Catalytic Domain)

结构域编号 domain_id	5uwnD00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	390 — Collagenase (Catalytic Domain)
同源超家族 H-superfamily homologous superfamily	10 — Collagenase (Catalytic Domain)

结构域编号 domain_id	5uwnE00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	390 — Collagenase (Catalytic Domain)
同源超家族 H-superfamily homologous superfamily	10 — Collagenase (Catalytic Domain)

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8. 引用文献 (1)

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晶胞边长 a length_a	131.727 Å
晶胞边长 b length_b	131.727 Å
晶胞边长 c length_c	418.722 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	90.00 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	80

空间群 space_group	I 41 2 2
空间群编号 int_tables_number	98
晶系 crystal_system	—

分辨率 resolution	3.200 Å
最低分辨率 resolution_low	95.800 Å
R 因子 r_factor	0.1974
R_work r_work	0.1948
R_free r_free	0.2344

fit	/app/data/saxs_computation/uw/5uwn/5uwn.fit
pddf	/app/data/pr_computation/uw/5uwn/5uwn.pr.out
profile	/app/data/saxs_computation/uw/5uwn/5uwn.dat