1vsn

Crystal structure of a potent small molecule inhibitor bound to cathepsin K

Method: X-RAY DIFFRACTION D_max: 55.9 Å Quality: GOOD

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

Cathepsin K

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 115–329	片段：cathepsin K	NFT N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件：VAPOR DIFFUSION, HANGING DROP；pH 5.6；298 K；Mg formate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.00 Å R-free 0.209

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 1VSN	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
1ATK CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH THE COVALENT INHIBITOR E-64 提交 1996-12-19	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 115–329（215 aa）	未记录	E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 6.2；PROTEIN CRYSTALLIZED FROM 10% PEG 8000, 0.1 M NA/K PHOSPHATE AT PH 6.2 CONTAINING 0.2 M NACL AT ROOM TEMPERATURE BY VAPOR DIFFUSION., vapor diffusion	分辨率 2.20 Å R-free 0.310
1AU0 CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC DIACYLAMINOMETHYL KETONE INHIBITOR 提交 1997-09-09	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 115–329（215 aa）	未记录	SDK 1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL]AMINO]-2-PROPANONE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 4.2；10% ISOPROPANOL,0.1M NAPO4-CITRATE, PH4.2	分辨率 2.60 Å R-free 0.365
1AU2 CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PROPANONE INHIBITOR 提交 1997-09-10	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 115–329（215 aa）	未记录	POS 1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]-3-[[N/N-(4-PYRIDINYLCARBONYL)-L-LEUCYL]AMINO]-2-PROPANOL × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 4.5；18% PEG 8000, 0.12M LI2SO4, 0.06M SODIUM ACETATE, PH 4.5	分辨率 2.60 Å R-free 0.333
1AU3 CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR 提交 1997-09-10	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 115–329（215 aa）	未记录	PCM 1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUCYL-4-[[N/N-[(PHENYLMETHOXY)CARBONYL]-/NL-LEUCYL]AMINO]-3-PYRROLIDINONE/N × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7；28% MPD, 0.1M MES, 0.1M TRIS-HCL, PH 7.0	分辨率 2.50 Å R-free 0.353
1AU4 CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR 提交 1997-09-10	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 115–329（215 aa）	未记录	INP 4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/N-LEUCYL]AMINO]-1[(2S)-2-[[[4-(PYRIDINYLMETHOXY)CARBONYL]AMINO]-4-METHYLPENT/NYL]-3-PYRROLIDINONE/N × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7；30% MPD, 0.1M MES, 0.1M TRIS, PH 7.0	分辨率 2.30 Å R-free 0.370
1AYU CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC BISCARBOHYDRAZIDE INHIBITOR 提交 1997-11-10	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 115–329（215 aa）	未记录	INA 1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7；30% MPD, 0.1M MES, 0.1M TRIS-HCL, PH7.0	分辨率 2.20 Å R-free 0.318
1AYV CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT THIAZOLHYDRAZIDE INHIBITOR 提交 1997-11-10	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 115–329（215 aa）	未记录	IN6 N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 7；30% MPD, 0.1M MES, 0.1M TRIS-HCL, PH7.0	分辨率 2.30 Å R-free 0.312
1AYW CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT BENZYLOXYBENZOYLCARBOHYDRAZIDE INHIBITOR 提交 1997-11-10	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 115–329（215 aa）	未记录	IN3 1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 4.5；22.5% PEG 8000, 0.075M SODIUM ACETATE, 0.15M LITHIUM ACETATE, PH4.5	分辨率 2.40 Å R-free 0.379
1BGO CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PEPTIDOMIMETIC INHIBITOR 提交 1998-05-29	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 115–329（215 aa）	未记录	I10 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 4.5；pH 4.5	分辨率 2.30 Å R-free 0.296
1BY8 THE CRYSTAL STRUCTURE OF HUMAN PROCATHEPSIN K 提交 1998-10-27	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 16–329（314 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 pH 5；8-10 % PEG 6000, 0.1M NA CITRATE, PH 5.0	分辨率 2.60 Å R-free 0.344
1MEM Crystal structure of Cathepsin K complexed with a potent vinyl sulfone inhibitor 提交 1997-01-08	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 115–329（215 aa）	未记录	0D6 N-{(1R)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}-N~2~-(piperazin-1-ylcarbonyl)-L-leucinamide × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6；MG FORMATE, UNBUFFERED, pH 6.0	分辨率 1.80 Å
1NL6 Crystal Structure Of The Cysteine Protease Human Cathepsin K In Complex With A Covalent Azepanone Inhibitor 提交 2003-01-06	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 115–329（215 aa）	未记录	750 5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；10% PEG 8000, 0.1 M imidazole, 0.2 M calcium acetate, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.80 Å R-free 0.298
1NL6 Crystal Structure Of The Cysteine Protease Human Cathepsin K In Complex With A Covalent Azepanone Inhibitor 提交 2003-01-06	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 115–329（215 aa）	未记录	750 5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；10% PEG 8000, 0.1 M imidazole, 0.2 M calcium acetate, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.80 Å R-free 0.298
1NLJ CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT AZEPANONE INHIBITOR 提交 2003-01-07	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 115–329（215 aa）	未记录	2CA BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；30% MPD, 0.1 M MES,0.1 M tris, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.40 Å R-free 0.295
1NLJ CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT AZEPANONE INHIBITOR 提交 2003-01-07	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 115–329（215 aa）	未记录	2CA BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7；298 K；30% MPD, 0.1 M MES,0.1 M tris, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K	分辨率 2.40 Å R-free 0.295
1Q6K Cathepsin K complexed with t-butyl(1S)-1-cyclohexyl-2-oxoethylcarbamate 提交 2003-08-13	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 115–329（215 aa）	未记录	SO4 SULFATE ION × 1 TCO TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；0.2 M ammonium sulfate, 30% PEG8000, pH 5.5, VAPOR DIFFUSION, HANGING DROP	分辨率 2.10 Å
1SNK Cathepsin K complexed with carbamate derivatized norleucine aldehyde 提交 2004-03-11	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 116–329（214 aa）	未记录	SO4 SULFATE ION × 3 MYE N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 6.5；295 K；0.2M ammonium sulfate, 30% PEG 8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K, pH 6.50	分辨率 2.40 Å R-free 0.286
1TU6 Cathepsin K complexed with a ketoamide inhibitor 提交 2004-06-24	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 115–329（215 aa）片段：cathepsin K: mature form (residues 115-329) 链 B 115–329（215 aa）片段：cathepsin K: mature form (residues 115-329)	未记录	SO4 SULFATE ION × 3 FSP [1-(4-FLUOROBENZYL)CYCLOBUTYL]METHYL (1S)-1-[OXO(1H-PYRAZOL-5-YLAMINO)ACETYL]PENTYLCARBAMATE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2M ammonium sulfate, 30% PEG8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 1.75 Å R-free 0.214
1U9V Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABE854 提交 2004-08-11	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 113–329（217 aa）	未记录	IHE 6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.7；293 K；PEG 4000, Tris, magnesium chloride, pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.20 Å R-free 0.231
1U9W Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABI491 提交 2004-08-11	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 113–329（217 aa）	未记录	IHI 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；PEG 4000, Tris, Lithium sulfate, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.30 Å R-free 0.226
1U9X Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABJ688 提交 2004-08-11	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 113–329（217 aa）	未记录	IHJ 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；sodium citrate, hepes, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.10 Å R-free 0.217
1YK7 Cathepsin K complexed with a cyanopyrrolidine inhibitor 提交 2005-01-17	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 115–329（215 aa）片段：mature form of cathepsin K (sequence database residues 115-329)	未记录	NBL N2-[(BENZYLOXY)CARBONYL]-N1-[(3S)-1-CYANOPYRROLIDIN-3-YL]-L-LEUCINAMIDE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2 M ammonium sulfate, 30% PEG8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.50 Å R-free 0.270
1YK8 Cathepsin K complexed with a cyanamide-based inhibitor 提交 2005-01-17	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 115–329（215 aa）片段：sequence database residues 115-329	未记录	T2M TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2 M ammonium sulfate, 30% PEG8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.60 Å R-free 0.277
1YT7 Cathepsin K complexed with a constrained ketoamide inhibitor 提交 2005-02-10	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 115–329（215 aa）片段：sequence database residues 115-329	未记录	SO4 SULFATE ION × 2 3FC (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.2M AMMONIUM SULFATE, 30% PEG8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.30 Å R-free 0.251
2ATO Crystal structure of Human Cathepsin K in complex with myocrisin 提交 2005-08-25	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 115–329（215 aa）	未记录	SO4 SULFATE ION × 1 MYQ (S)-(1,2-DICARBOXYETHYLTHIO)GOLD × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；298 K；22% MPD, 100 mM acetate buffer, 20 mM CaCl2, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.00 Å R-free 0.198
2AUX Cathepsin K complexed with a semicarbazone 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 115–329（215 aa）片段：mature form of cathepsin K (residues 115-329)	未记录	CT1 (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；0.2 M ammonium sulfate, 30% PEG8000, pH 5.5, VAPOR DIFFUSION, HANGING DROP	分辨率 2.40 Å R-free 0.253
2AUZ Cathepsin K complexed with a semicarbazone 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 115–329（215 aa）片段：mature form of cathepsin K (residues 115-329)	未记录	SO4 SULFATE ION × 3 CT2 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5.5；0.2M ammonium sulfate, 30% PEG8000, pH 5.5, VAPOR DIFFUSION, SITTING DROP	分辨率 2.30 Å R-free 0.239
2BDL Cathepsin K complexed with a pyrrolidine ketoamide-based inhibitor 提交 2005-10-20	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 115–329（215 aa）片段：mature form of cathepsin K (residues 115-329)	未记录	4PR (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；0.2 M ammonium sulfate, 30% PEG8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K	分辨率 2.00 Å R-free 0.241
2R6N Crystal structure of a pyrrolopyrimidine inhibitor in complex with human Cathepsin K 提交 2007-09-06	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 113–329（217 aa）	未记录	CKE 1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；298 K；20 % PEG 4000, 10 % Isopropanol, 0.1 M HEPES pH 7.5, vapor diffusion, hanging drop, temperature 298K	分辨率 1.95 Å R-free 0.184
3C9E Crystal structure of the cathepsin K : chondroitin sulfate complex. 提交 2008-02-15	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 其他组合同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 115–329（215 aa）	未记录	CA CALCIUM ION × 2 E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；295 K；Cathepsin K:chondroitin sulfate complex was made at 1:1 ratio. Precipitant contained 30% MPD, 0.1M sodium acetate buffer, 20mM calcium chloride, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K, VAPOR DIFFUSION, HANGING DROP	分辨率 1.80 Å R-free 0.209
3H7D The crystal structure of the cathepsin K Variant M5 in complex with chondroitin-4-sulfate 提交 2009-04-24	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 其他组合单体；蛋白 × 1 PDB 声明：monomeric	链 A 115–329（215 aa）片段：UNP residues 115-329	突变：K9E, I171E, Q172S, N190M, K191G, L195K	CA CALCIUM ION × 1 E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；30% MPD, 0.1M acetate buffer, 20mM CaCl2, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.24 Å R-free 0.238
3H7D The crystal structure of the cathepsin K Variant M5 in complex with chondroitin-4-sulfate 提交 2009-04-24	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 E 115–329（215 aa）片段：UNP residues 115-329	突变：K9E, I171E, Q172S, N190M, K191G, L195K	CA CALCIUM ION × 1 E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；30% MPD, 0.1M acetate buffer, 20mM CaCl2, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.24 Å R-free 0.238
3H7D The crystal structure of the cathepsin K Variant M5 in complex with chondroitin-4-sulfate 提交 2009-04-24	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 其他组合同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 115–329（215 aa）片段：UNP residues 115-329	突变：K9E, I171E, Q172S, N190M, K191G, L195K	CA CALCIUM ION × 2 E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；30% MPD, 0.1M acetate buffer, 20mM CaCl2, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.24 Å R-free 0.238
3H7D The crystal structure of the cathepsin K Variant M5 in complex with chondroitin-4-sulfate 提交 2009-04-24	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 E 115–329（215 aa）片段：UNP residues 115-329	突变：K9E, I171E, Q172S, N190M, K191G, L195K	CA CALCIUM ION × 2 E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 4.5；293 K；30% MPD, 0.1M acetate buffer, 20mM CaCl2, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K	分辨率 2.24 Å R-free 0.238
3KW9 X-ray structure of Cathepsin K covalently bound to a triazine ligand 提交 2009-12-01	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 115–329（215 aa）片段：UNP residues 115 to 329	未记录	ORG 4-(cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile × 1 TFA trifluoroacetic acid × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 2.9；298 K；30% PEG4000, 0.2M Ammoniumsulphate pH2.9 cryoprotectant: crystallisation solution + 10% PEG4000 , VAPOR DIFFUSION, HANGING DROP, temperature 298.0K	分辨率 1.80 Å R-free 0.259
3KWB Structure of CatK covalently bound to a dioxo-triazine inhibitor 提交 2009-12-01	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 X 115–329（215 aa）片段：full length	突变：wild type	ORH 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 3.4；298 K；30%(W/V) PEG 4000 and 150 mM Ammonium Sulfate pH 3.4 3 microliter of protein at 10 mg/ml and 2 microliter of reservoir solution. , VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.02 Å R-free 0.263
3KWB Structure of CatK covalently bound to a dioxo-triazine inhibitor 提交 2009-12-01	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 Y 115–329（215 aa）片段：full length	突变：wild type	ORH 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 pH 3.4；298 K；30%(W/V) PEG 4000 and 150 mM Ammonium Sulfate pH 3.4 3 microliter of protein at 10 mg/ml and 2 microliter of reservoir solution. , VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 2.02 Å R-free 0.263
3KWZ Cathepsin K in complex with a non-selective 2-cyano-pyrimidine inhibitor 提交 2009-12-02	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 115–329（215 aa）片段：UNP residues 115-329	未记录	SO4 SULFATE ION × 6 KWZ 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.4；26% PEG 4000, 0.1M Tris, 0.2M LiSO4, 15% PEG 400, pH 8.4, VAPOR DIFFUSION, HANGING DROP	分辨率 1.49 Å R-free 0.299
3KX1 Cathepsin K in complex with a selective 2-cyano-pyrimidine inhibitor 提交 2009-12-02	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 115–329（215 aa）片段：UNP residues 115-329	未记录	KX1 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 2.9；34% PEG 4000, 0.2M ammonium sulphate pH 2.9, 4% methanol , VAPOR DIFFUSION, HANGING DROP	分辨率 1.51 Å R-free 0.306
3O0U Cathepsin K covalently bound to a cyano-pyrimidine inhibitor with improved selectivity over hERG 提交 2010-07-20	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 115–329（215 aa）片段：UNP Residues 115-329	未记录	O47 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 3.9；298 K；8% PEG 4K, 0.2 M Ammonium Sulfate pH=3.9, 4% Methanol, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.80 Å R-free 0.217
3O1G Cathepsin K covalently bound to a 2-cyano pyrimidine inhibitor with a benzyl P3 group. 提交 2010-07-21	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 115–329（215 aa）	未记录	SO4 SULFATE ION × 2 O75 N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 8.4；298 K；Cocrystallization. Protein solution: 20 mM NaAcetate pH 4.0, 0.2 M NaCl. Crystallization condition: 32% PEG 4K, 0.1 M Tris pH 8.4, 0.2 M LiSO4, VAPOR DIFFUSION, HANGING DROP, temperature 298K	分辨率 1.65 Å R-free 0.198
3OVZ Cathepsin K in complex with a covalent inhibitor with a ketoamide warhead 提交 2010-09-17	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 121–329（209 aa）片段：UNP residues 121-329	未记录	O96 N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 298 K；0 mM NaAcetate pH=4.0, 0.3 M NaCl, 20% PEG4000, 0.2 M (NH4)2SO4, pH=2.9, 4% Methanol, Cryoprotectant composition:20% PEG4000, 0.1M (NH4)2SO4 pH=2.9, 4% Methanol, 20% PEG 400, pH 5, cocrystallization, hanging drop, temperature 398K	分辨率 2.02 Å R-free 0.308
4DMX Cathepsin K inhibitor 提交 2012-02-08	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 115–329（215 aa）片段：unp residues 115-329	未记录	0LB (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide × 1 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；293 K；PEG, pH 5.5, VAPOR DIFFUSION, temperature 293K	分辨率 1.70 Å R-free 0.206
4DMY Cathepsin K inhibitor 提交 2012-02-08	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 115–329（215 aa）片段：unp residues 115-329	未记录	0LC (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide × 1 SO4 SULFATE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；293 K；PEG, pH 5.5, VAPOR DIFFUSION, temperature 293K	分辨率 1.63 Å R-free 0.190
4DMY Cathepsin K inhibitor 提交 2012-02-08	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 115–329（215 aa）片段：unp residues 115-329	未记录	0LC (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide × 1 SO4 SULFATE ION × 2 GOL GLYCEROL × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 5.5；293 K；PEG, pH 5.5, VAPOR DIFFUSION, temperature 293K	分辨率 1.63 Å R-free 0.190
4N79 Structure of Cathepsin K-dermatan sulfate complex 提交 2013-10-15	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 其他组合单体；蛋白 × 1 PDB 声明：monomeric	链 A 115–329（215 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；VAPOR DIFFUSION	分辨率 2.62 Å R-free 0.260
4N8W cathepsin K - chondroitin sulfate complex 提交 2013-10-18	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 其他组合单体；蛋白 × 1 PDB 声明：monomeric	链 A 115–329（215 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；pH 4.5；290 K；24% (v/v) 2-methyl-2,4-pentanediol, 100 mM sodium acetate and 100 mM calcium chloride, pH 4.5, VAPOR DIFFUSION, temperature 290K	分辨率 2.02 Å R-free 0.176
4X6H Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. 提交 2014-12-08	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 115–329（215 aa）片段：UNP residues 115-329	未记录	3XT 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide × 1 I37 4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide × 1 SO4 SULFATE ION × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；295 K；0.1 M Tri-Sodium Citrate, 2.4 M Ammonium Sulfate	分辨率 1.00 Å R-free 0.166
4X6I Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. 提交 2014-12-08	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 115–329（215 aa）片段：UNP RESIDUES 115-329	未记录	3Y1 2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide × 1 SO4 SULFATE ION × 5	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；295 K；Lithium sulfate 0.2M, Sodium acetate 0.1M, Peg 8000 30%	分辨率 1.87 Å R-free 0.237
4X6J Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. 提交 2014-12-08	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 115–329（215 aa）片段：UNP RESIDUES 115-329	未记录	GOL GLYCEROL × 1 CL CHLORIDE ION × 1 K POTASSIUM ION × 1 PGO S-1,2-PROPANEDIOL × 3 3Y2 2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；295 K；Potassium chloride 0.2M, HEPES 0.05M, 5/4 PO/OH 35%	分辨率 1.59 Å R-free 0.238
4YV8 Crystal structure of cathepsin K bound to the covalent inhibitor lichostatinal 提交 2015-03-19	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 115–329（215 aa）片段：UNP residues 115-329	未记录	SO4 SULFATE ION × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；294.15 K；24% PEG 8000, 0.2M ammonium sulfate	分辨率 2.00 Å R-free 0.205
4YVA Cathepsin K co-crystallized with actinomycetes extract 提交 2015-03-19	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 115–329（215 aa）片段：UNP residues 115-329	未记录	SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6.5；294.15 K；24% PEG 8000, 0.2M Ammonium sulfate	分辨率 1.80 Å R-free 0.210
5J94 Human cathepsin K mutant C25S in complex with the allosteric effector NSC13345 提交 2016-04-08	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 107–329（223 aa）	突变：C25S	1XF 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；0.2 M ammonium sulfate, 30% PEG 8000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K	分辨率 2.22 Å R-free 0.234
5JA7 Human cathepsin K mutant C25S in complex with the allosteric effector NSC94914 提交 2016-04-12	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 107–329（223 aa）	突变：C25S	6HM [([1,1'-biphenyl]-2-yl)methyl]propanedioic acid × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.2 M ammonium sulfate, 30% (w/v) PEG-8000	分辨率 1.61 Å R-free 0.220
5JA7 Human cathepsin K mutant C25S in complex with the allosteric effector NSC94914 提交 2016-04-12	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 107–329（223 aa）	突变：C25S	6HM [([1,1'-biphenyl]-2-yl)methyl]propanedioic acid × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.2 M ammonium sulfate, 30% (w/v) PEG-8000	分辨率 1.61 Å R-free 0.220
5JH3 Human cathepsin K mutant C25S 提交 2016-04-20	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 107–329（223 aa）	未记录	SO4 SULFATE ION × 2 ACT ACETATE ION × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 5；293 K；0.2 M ammonium sulfate, 30% (w/v) PEG-8000	分辨率 1.75 Å R-free 0.211
5TDI Crystal structure of Cathepsin K with a covalently-linked inhibitor at 1.4 Angstrom resolution. 提交 2016-09-19	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 115–329（215 aa）	突变：S49A	7AS 4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl }-L-leucinamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；0.05 M cadmium sulfate hydrate, 0.1 M HEPES pH 7.5, 1.0 M sodium acetate trihydrate	分辨率 1.40 Å R-free 0.171
5TUN Crystal structure of uninhibited human Cathepsin K at 1.62 Angstrom resolution 提交 2016-11-06	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 115–329（215 aa）片段：UNP residues 115-329	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.2；294.15 K；20% polyethylene glycol (PEG) 8000, 0.1 M phosphate/citrate pH 4.2 and 0.2 M sodium chloride	分辨率 1.62 Å R-free 0.195
5Z5O Structure of Pycnonodysostosis disease related I249T mutant of human cathepsin K 提交 2018-01-19	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 16–329（314 aa）链 B 16–88（73 aa）	突变：C139S/I249T 非标准单体：是（mmCIF未提供具体位点）	GOL GLYCEROL × 8 EDO 1,2-ETHANEDIOL × 16 SO4 SULFATE ION × 5 PEG DI(HYDROXYETHYL)ETHER × 7 CL CHLORIDE ION × 1 NA SODIUM ION × 1 MPD (4S)-2-METHYL-2,4-PENTANEDIOL × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；293 K；100mM Na-K Phosphate 6.2, 20 % MPD, 12mM (NH4)2SO4, 10% PEG 3350	分辨率 1.92 Å R-free 0.204
6ASH Crystal structure of human Cathepsin K with a non-active site inhibitor at 1.42 Angstrom resolution 提交 2017-08-24	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 115–329（215 aa）片段：UNP residues 115-329	突变：S49A	1XF 2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid × 3	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；pH 4.6；295 K；8% polyethylene glycol (PEG) 4000, 0.1 M sodium acetate	分辨率 1.42 Å R-free 0.146
6HGY CRYSTAL STRUCTURE OF CATHEPSIN K WITH N-DESMETHYL THALASSOSPIRAMIDE C 提交 2018-08-23	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 115–329（215 aa）片段：CATALYTIC DOMAIN	未记录	G4B THALASSOSPIRAMIDE C × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；277 K；0.05M MES pH 6.0, 0.1M Na-Oxalate, 0.1M CaCl2	分辨率 2.20 Å R-free 0.310
6PXF Structure of human Cathepsin K with an ectosteric inhibitor at 1.85 Angstrom resolution 提交 2019-07-25	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 115–329（215 aa）	突变：S49A	J0V 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid × 4	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION；295 K；0.04 M Potassium phosphate monobasic, 16% w/v PEG8000, 20% v/v glycerol	分辨率 1.85 Å R-free 0.188
6QBS The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K 提交 2018-12-21	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 115–329（215 aa）链 B 115–329（215 aa）	未记录	HVW (2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide × 2 CA CALCIUM ION × 1 CL CHLORIDE ION × 2	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；295.15 K；0.2 M CaCl2, 20 % PEG-3350	分辨率 1.70 Å R-free 0.210
6QL8 Cathepsin-K in complex with MIV-711 提交 2019-01-31	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 113–329（217 aa）	未记录	J5N ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide × 1 NO3 NITRATE ION × 6	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6；291 K；100mM ADA pH6.0, 500mM ammonium nitrate, 17% PEG 3350	分辨率 1.80 Å R-free 0.181
6QLM Cathepsin-K in complex with MIV-701 提交 2019-02-01	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 114–329（216 aa）	未记录	HFH ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide × 1 GOL GLYCEROL × 1 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.1；291 K；25mM ADA pH6.1, 300mM NaCl & 20% PEG 5k.mme	分辨率 1.50 Å R-free 0.142
6QLM Cathepsin-K in complex with MIV-701 提交 2019-02-01	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 114–329（216 aa）	未记录	HFH ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide × 1 MHA (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.1；291 K；25mM ADA pH6.1, 300mM NaCl & 20% PEG 5k.mme	分辨率 1.50 Å R-free 0.142
6QLW Cathepsin-K in complex with MIV-710 提交 2019-02-01	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 114–329（216 aa）	未记录	J5T ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide × 1 CL CHLORIDE ION × 3 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.1；291 K；25mM ADA pH6.1, 250mM sodium nitrate and 20% PEG 5k.mme	分辨率 2.00 Å R-free 0.225
6QLW Cathepsin-K in complex with MIV-710 提交 2019-02-01	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 114–329（216 aa）	未记录	J5T ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.1；291 K；25mM ADA pH6.1, 250mM sodium nitrate and 20% PEG 5k.mme	分辨率 2.00 Å R-free 0.225
6QLW Cathepsin-K in complex with MIV-710 提交 2019-02-01	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 114–329（216 aa）	未记录	J5T ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide × 1 CL CHLORIDE ION × 2 NA SODIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.1；291 K；25mM ADA pH6.1, 250mM sodium nitrate and 20% PEG 5k.mme	分辨率 2.00 Å R-free 0.225
6QLW Cathepsin-K in complex with MIV-710 提交 2019-02-01	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 114–329（216 aa）	未记录	J5T ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide × 1 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.1；291 K；25mM ADA pH6.1, 250mM sodium nitrate and 20% PEG 5k.mme	分辨率 2.00 Å R-free 0.225
6QLX Cathepsin-K in complex with fluoro-oxa-azabicyclo[3.3.0]octanyl containing inhibitor 提交 2019-02-01	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 114–329（216 aa）	未记录	HKH ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.1；291 K；25mM ADA pH6.1, 400mM sodium chloride and 20% PEG 5k.mme	分辨率 2.10 Å R-free 0.237
6QM0 Cathepsin-K in complex with amino-oxaazabicyclo[3.3.0]octanyl containing inhibitor 提交 2019-02-01	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 114–329（216 aa）	未记录	MHA (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID × 1 J6B ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.1；291 K；25mM ADA pH6.1, 250mM sodium nitrate and 20% PEG 5k.mme	分辨率 1.90 Å R-free 0.174
6QM0 Cathepsin-K in complex with amino-oxaazabicyclo[3.3.0]octanyl containing inhibitor 提交 2019-02-01	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 114–329（216 aa）	未记录	J6B ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.1；291 K；25mM ADA pH6.1, 250mM sodium nitrate and 20% PEG 5k.mme	分辨率 1.90 Å R-free 0.174
7NXL Structure of human cathepsin K in complex with the acrylamide inhibitor Gu3110 提交 2021-03-18	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 AAA 114–329（216 aa）	未记录	SO4 SULFATE ION × 1 UUK tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；Composition of reservoir solution was 0.1 M MES/imidazole buffer, containing: 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD 0.03 M of each NPS (a mix containing sodium nitrate, disodium hydrogen phosphate and ammonium sulfate) additives, pH 6.5. Morpheus C4 condition	分辨率 1.80 Å R-free 0.209
7NXM Structure of human cathepsin K in complex with the selective activity-based probe Gu3416 提交 2021-03-18	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 114–329（216 aa）	未记录	SO4 SULFATE ION × 1 UUW N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；Composition of reservoir solution was 0.1 M MES/imidazole buffer, containing: 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD 0.03 M of each NPS (a mix containing sodium nitrate, disodium hydrogen phosphate and ammonium sulfate) additives, pH 6.5. Morpheus C4 condition	分辨率 1.72 Å R-free 0.178
7PCK CRYSTAL STRUCTURE OF WILD TYPE HUMAN PROCATHEPSIN K 提交 1998-10-21	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 16–329（314 aa）链 C 16–329（314 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 pH 7；100 MM TRIS-HCL, 5% 2-METHYL-2,4-PENTANEDIOL, 12 MM AMMONIUM SULPHATE AND 9% PEG, pH 7.0	分辨率 3.20 Å R-free 0.253
7PCK CRYSTAL STRUCTURE OF WILD TYPE HUMAN PROCATHEPSIN K 提交 1998-10-21	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 16–329（314 aa）链 D 16–329（314 aa）	未记录	未记录非水小分子	X-RAY DIFFRACTION X-ray结晶条件 pH 7；100 MM TRIS-HCL, 5% 2-METHYL-2,4-PENTANEDIOL, 12 MM AMMONIUM SULPHATE AND 9% PEG, pH 7.0	分辨率 3.20 Å R-free 0.253
7QBL Structure of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602 提交 2021-11-19	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 115–329（215 aa）	未记录	A0U ~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；289 K；10% PEG 8000, 20% ethylene glycol, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M trisodium citrate, 0.02 M sodium potassium L-tartrate, 0.02 M sodium oxamate, 0.1 M MES/imidazole pH 6.5	分辨率 2.00 Å R-free 0.286
7QBM Structure of the activation intermediate of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602 提交 2021-11-19	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 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 114–329（216 aa）链 P 16–89（74 aa）	未记录	A0U ~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate × 1 ACT ACETATE ION × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；290 K；10% PEG 8000, 20% ethylene glycol, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M trisodium citrate, 0.02 M sodium potassium L-tartrate, 0.02 M sodium oxamate, 0.1 M MES/imidazole pH 6.5	分辨率 1.88 Å R-free 0.234
7QBN Structure of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 提交 2021-11-19	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 113–329（217 aa）	未记录	9ZG (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate × 1 CL CHLORIDE ION × 1 ACT ACETATE ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；290 K；12.5% PEG 1000, 12.5% PEG 3350, 12.5% MPD, 0.03 M sodium nitrate, 0.03 M disodium hydrogen phosphate, 0.03 M ammonium sulfate, 0.1 M MES/imidazole pH 6.5	分辨率 1.55 Å R-free 0.167
7QBO Structure of the activation intermediate of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 提交 2021-11-19	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 1 蛋白同源多聚体同源多聚体；蛋白 × 2 PDB 声明：dimeric	链 A 114–329（216 aa）链 P 16–89（74 aa）	未记录	9ZG (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate × 1 EDO 1,2-ETHANEDIOL × 3 CL CHLORIDE ION × 1 MG MAGNESIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, HANGING DROP；290 K；10% PEG 8000, 20% ethylene glycol, 0.02 M sodium L-glutamate, 0.02 M DL-alanine, 0.02 M glycine, 0.02 M DL-lysine HCl, 0.02 M DL-serine, 0.1M MES/imidazole pH 6.5	分辨率 1.90 Å R-free 0.212
8C3D Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections 提交 2022-12-23	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 115–329（215 aa）	未记录	CA CALCIUM ION × 1	X-RAY DIFFRACTION X-ray结晶条件 VAPOR DIFFUSION, SITTING DROP；293 K；30 % PEG-3350, 0.2 M CaCL2	分辨率 2.00 Å R-free 0.227
9G6A Peptide-Small Molecule Hybrids as Novel Selective Irreversible Cathepsin-K Inhibitors in Primary Osteoclasts and Human Lung Cancer Tissue 提交 2024-07-18	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 115–329（215 aa）链 B 115–329（215 aa）	未记录	A1IJC (2~{S})-4-methyl-~{N}-(2-oxidanylidenepropyl)-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide × 2 PGE TRIETHYLENE GLYCOL × 3 CA CALCIUM ION × 4	X-RAY DIFFRACTION X-ray结晶条件 EVAPORATION；pH 6；293 K；20 % PEG-3350, 0.2 M CaCl2	分辨率 1.99 Å R-free 0.206

共 69 个其他 PDB 条目、83 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	CATK_HUMAN
Isoform	—
PDB实体	1
链与序列区间	作者链 A； PDB构建体 1–215； UniProt 115–329

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	1vsn
沉积日期 deposition_date	2007-03-19
结构标题 title	Crystal structure of a potent small molecule inhibitor bound to cathepsin K
关键词 keywords	osteoporosis, structure-guided drug design, proteae, Hydrolase; HYDROLASE
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	17.58 Å
回转半径 Rg (电子) rg_electron	16.30 Å
零角强度 I(0) i0	10840800.00
分子量 molecular_weight	23496.0 kDa
排除体积 excluded_volume	28944 Å³
包络体积 envelope_volume	32857 Å³
水化壳体积 shell_volume	16661 Å³
包络直径 envelope_diameter	57.3 Å
壳层 Rg shell_rg	22.65 Å
包络 Rg envelope_rg	16.65 Å
形状 Rg shape_rg	16.27 Å
总 Rg total_rg	17.36 Å
总原子数 total_atoms	1648
残基数 n_residues	215
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	55.9 Å
Rg (实空间) rg_real	17.47 Å
Rg 误差 (实空间) rg_real_error	0.32 Å
I(0) (实空间) i0_real	1.0840e+07
I(0) 误差 (实空间) i0_real_error	1.3400e+05
Rg (倒空间) rg_reciprocal	17.48 Å
I(0) (倒空间) i0_reciprocal	10840000.0000
解质量估计 total_estimate	0.8147
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	22.4 Å
偏度 Skewness skewness	0.186
峰度 Kurtosis kurtosis	-0.363
角度范围 angular_range	— – 0.4550 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	2851000.0000
实空间数据点数 n_real_points	76
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.863; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.000

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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 (3)

实体 1 Entity 1 polymer

描述 description	Cathepsin K
分子量 formula_weight	23030.7 kDa
EC 编号 ec_number	3.4.22.38
来源方法 src_method	man
拷贝数 entity_count	1

聚合物 Polymer

聚合物类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	1917

APDSIDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKATGALLNLAPQNLVDCVSENDGCGGGYMTNAFQYVQRNRGIDSEDAYPYVGQDESCMYNPTGKAAKCRGYREIPEGNEAALKRAVAAVGPVSVAIDASLTSFQFYSAGVYYDENCSSDALNHAVLAVGYGIQAGNKHWIIKNSWGESWGNAGYILMARNKNNACGIANLASFPKM

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	Pichia pastoris

实体 2 Entity 2 non-polymer

描述 description	N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE
分子量 formula_weight	486.6 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

实体 3 Entity 3 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	269

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7. 折叠分类 (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

结构域编号 domain_id	d1vsna1
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.3 — Cysteine proteinases
超家族 Superfamily superfamily	d.3.1 — Cysteine proteinases
家族 Family family	d.3.1.1 — Papain-like

CATH v4.4 (1 domains)

结构域编号 domain_id	1vsnA00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	70 — Cathepsin B; Chain A
同源超家族 H-superfamily homologous superfamily	10 — Cysteine proteinases

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8. 引用文献 (1)

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晶胞边长 a length_a	38.420 Å
晶胞边长 b length_b	51.000 Å
晶胞边长 c length_c	104.200 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	4

空间群 space_group	P 21 21 21
空间群编号 int_tables_number	19
晶系 crystal_system	—

分辨率 resolution	2.000 Å
最低分辨率 resolution_low	8.000 Å
R 因子 r_factor	0.2120
R_work r_work	0.1710
R_free r_free	0.2090

fit	/app/data/saxs_computation/vs/1vsn/1vsn.fit
pddf	/app/data/pr_computation/vs/1vsn/1vsn.pr.out
profile	/app/data/saxs_computation/vs/1vsn/1vsn.dat