Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T11388 | Target Info | |||
| Target Name | Cathepsin K (CTSK) | ||||
| Synonyms | Cathepsin X; Cathepsin O2; Cathepsin O; CTSO2; CTSO | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CTSK | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: N-(2-Acetamido)Iminodiacetic Acid | Ligand Info | |||||
| Structure Description | Cathepsin-K in complex with amino-oxaazabicyclo[3.3.0]octanyl containing inhibitor | PDB:6QM0 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
RAPDSVDYRK
9 KGYVTPVKNQ19 GQCGSCWAFS29 SVGALEGQLK39 KKTGKLLNLS49 PQNLVDCVSE 59 NDGCGGGYMT69 NAFQYVQKNR79 GIDSEDAYPY89 VGQEESCMYN99 PTGKAAKCRG 109 YREIPEGNEK119 ALKRAVARVG129 PVSVAIDASL139 TSFQFYSKGV149 YYDESCNSDN 159 LNHAVLAVGY169 GIQKGNKHWI179 IKNSWGENWG189 NKGYILMARN199 KNNACGIANL 209 ASFPKM
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| Ligand Name: Tert-Butyl(1s)-1-Cyclohexyl-2-Oxoethylcarbamate | Ligand Info | |||||
| Structure Description | Cathepsin K complexed with t-butyl(1S)-1-cyclohexyl-2-oxoethylcarbamate | PDB:1Q6K | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [2] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
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| Ligand Name: (S)-1-benzylcyclopentyl 1-oxohexan-2-ylcarbamate | Ligand Info | |||||
| Structure Description | Cathepsin K complexed with a semicarbazone inhibitor | PDB:2AUZ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CT2 or .CT22 or .CT23 or :3CT2;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE | Ligand Info | |||||
| Structure Description | Cathepsin K complexed with a cyanamide-based inhibitor | PDB:1YK8 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [4] |
| PDB Sequence |
DSVDYRKKGY
126 VTPVKNQGQC136 GSCWAFSSVG146 ALEGQLKKKT156 GKLLNLSPQN166 LVDCVSENDG 176 CGGGYMTNAF186 QYVQKNRGID196 SEDAYPYVGQ206 EESCMYNPTG216 KAAKCRGYRE 226 IPEGNEKALK236 RAVARVGPVS246 VAIDASLTSF256 QFYSKGVYYD266 ESCNSDNLNH 276 AVLAVGYGIQ286 KGNKHWIIKN296 SWGENWGNKG306 YILMARNKNN316 ACGIANLASF 326 PKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .T2M or .T2M2 or .T2M3 or :3T2M;style chemicals stick;color identity;select .A:133 or .A:136 or .A:137 or .A:138 or .A:139 or .A:140 or .A:179 or .A:180 or .A:181 or .A:182 or .A:248 or .A:274 or .A:275 or .A:276 or .A:277 or .A:323; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (Biphenyl-2-ylmethyl)propanedioic acid | Ligand Info | |||||
| Structure Description | Human cathepsin K mutant C25S in complex with the allosteric effector NSC94914 | PDB:5JA7 | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | Yes | [5] |
| PDB Sequence |
IPEWEGRAPD
3 SVDYRKKGYV13 TPVKNQGQCG23 SSWAFSSVGA33 LEGQLKKKTG43 KLLNLSPQNL 53 VDCVSENDGC63 GGGYMTNAFQ73 YVQKNRGIDS83 EDAYPYVGQE93 ESCMYNPTGK 103 AAKCRGYREI113 PEGNEKALKR123 AVARVGPVSV133 AIDASLTSFQ143 FYSKGVYYDE 153 SCNSDNLNHA163 VLAVGYGIQK173 GNKHWIIKNS183 WGENWGNKGY193 ILMARNKNNA 203 CGIANLASFP213 KM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6HM or .6HM2 or .6HM3 or :36HM;style chemicals stick;color identity;select .A:-1 or .A:0 or .A:1 or .A:3 or .A:118 or .A:119 or .A:122 or .A:123 or .A:176 or .A:198 or .A:199; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: benzyl N-[(2S)-1-[[aminomethyl(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate | Ligand Info | |||||
| Structure Description | Structure of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | PDB:7QBN | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [6] |
| PDB Sequence |
GRAPDSVDYR
8 KKGYVTPVKN18 QGQCGSCWAF28 SSVGALEGQL38 KKKTGKLLNL48 SPQNLVDCVS 58 ENDGCGGGYM68 TNAFQYVQKN78 RGIDSEDAYP88 YVGQEESCMY98 NPTGKAAKCR 108 GYREIPEGNE118 KALKRAVARV128 GPVSVAIDAS138 LTSFQFYSKG148 VYYDESCNSD 158 NLNHAVLAVG168 YGIQKGNKHW178 IIKNSWGENW188 GNKGYILMAR198 NKNNACGIAN 208 LASFPKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9ZG or .9ZG2 or .9ZG3 or :39ZG;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[(2S)-1-[(3R,3aR,6R,6aR)-6-ethynyl-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide | Ligand Info | |||||
| Structure Description | Cathepsin-K in complex with MIV-711 | PDB:6QL8 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [7] |
| PDB Sequence |
GRAPDSVDYR
8 KKGYVTPVKN18 QGQCGSCWAF28 SSVGALEGQL38 KKKTGKLLNL48 SPQNLVDCVS 58 ENDGCGGGYM68 TNAFQYVQKN78 RGIDSEDAYP88 YVGQEESCMY98 NPTGKAAKCR 108 GYREIPEGNE118 KALKRAVARV128 GPVSVAIDAS138 LTSFQFYSKG148 VYYDESCNSD 158 NLNHAVLAVG168 YGIQKGNKHW178 IIKNSWGENW188 GNKGYILMAR198 NKNNACGIAN 208 LASFPKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J5N or .J5N2 or .J5N3 or :3J5N;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:58 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.106
CYS22
4.347
GLY23
3.203
SER24
3.430
CYS25
1.879
TRP26
3.310
SER58
3.701
GLU59
3.378
ASN60
3.533
ASP61
3.542
GLY64
3.635
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| Ligand Name: 1-{7-Cyclohexyl-6-[4-(4-Methylpiperazin-1-Yl)benzyl]-7h-Pyrrolo[2,3-D]pyrimidin-2-Yl}methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of a pyrrolopyrimidine inhibitor in complex with human Cathepsin K | PDB:2R6N | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [8] |
| PDB Sequence |
RAPDSVDYRK
9 KGYVTPVKNQ19 GQCGSCWAFS29 SVGALEGQLK39 KKTGKLLNLS49 PQNLVDCVSE 59 NDGCGGGYMT69 NAFQYVQKNR79A GIDSEDAYPY89 VGQEESCMYN99 PTGKAAKCRG 109 YREIPEGNEK119 ALKRAVARVG129 PVSVAIDASL139 TSFQFYSKGV149 YYDESCNSDN 159A LNHAVLAVGY169 GIQKGNKHWI179 IKNSWGENWG189 NKGYILMARN199 KNNACGIANL 209 ASFPKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CKE or .CKE2 or .CKE3 or :3CKE;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Nvp-abj688 | Ligand Info | |||||
| Structure Description | Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABJ688 | PDB:1U9X | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [9] |
| PDB Sequence |
RAPDSVDYRK
9 KGYVTPVKNQ19 GQCGSCWAFS29 SVGALEGQLK39 KKTGKLLNLS49 PQNLVDCVSE 59 NDGCGGGYMT69 NAFQYVQKNR79 GIDSEDAYPY89 VGQEESCMYN99 PTGKAAKCRG 109 YREIPEGNEK119 ALKRAVARVG129 PVSVAIDASL139 TSFQFYSKGV149 YYDESCNSDN 159 LNHAVLAVGY169 GIQKGNKHWI179 IKNSWGENWG189 NKGYILMARN199 KNNACGIANL 209 ASFPKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IHJ or .IHJ2 or .IHJ3 or :3IHJ;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-(Cyclohexylamino)-9-[2-(4-methylpiperazin-1-YL)-ethyl]-9H-purine-2-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABE854 | PDB:1U9V | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [9] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IHE or .IHE2 or .IHE3 or :3IHE;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 9-Cyclopentyl-6-[2-(3-imidazol-1-YL-propoxy)-phenylamino]-9H-purine-2-carbonitrile | Ligand Info | |||||
| Structure Description | Crystal Structure of the Cysteine Protease Human Cathepsin K in Complex with the Covalent Inhibitor NVP-ABI491 | PDB:1U9W | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [9] |
| PDB Sequence |
RAPDSVDYRK
9 KGYVTPVKNQ19 GQCGSCWAFS29 SVGALEGQLK39 KKTGKLLNLS49 PQNLVDCVSE 59 NDGCGGGYMT69 NAFQYVQKNR79 GIDSEDAYPY89 VGQEESCMYN99 PTGKAAKCRG 109 YREIPEGNEK119 ALKRAVARVG129 PVSVAIDASL139 TSFQFYSKGV149 YYDESCNSDN 159 LNHAVLAVGY169 GIQKGNKHWI179 IKNSWGENWG189 NKGYILMARN199 KNNACGIANL 209 ASFPKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IHI or .IHI2 or .IHI3 or :3IHI;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(2S)-1-[(3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide | Ligand Info | |||||
| Structure Description | Cathepsin-K in complex with MIV-701 | PDB:6QLM | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [10] |
| PDB Sequence |
RAPDSVDYRK
9 KGYVTPVKNQ19 GQCGSCWAFS29 SVGALEGQLK39 KKTGKLLNLS49 PQNLVDCVSE 59 NDGCGGGYMT69 NAFQYVQKNR79 GIDSEDAYPY89 VGQEESCMYN99 PTGKAAKCRG 109 YREIPEGNEK119 ALKRAVARVG129 PVSVAIDASL139 TSFQFYSKGV149 YYDESCNSDN 159 LNHAVLAVGY169 GIQKGNKHWI179 IKNSWGENWG189 NKGYILMARN199 KNNACGIANL 209 ASFPKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HFH or .HFH2 or .HFH3 or :3HFH;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:58 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S)-N-[4-(dibenzylamino)-4-oxobutyl]-2-[5-(dimethylamino)pentanoylamino]-4-methylpentanamide | Ligand Info | |||||
| Structure Description | Structure of human cathepsin K in complex with the selective activity-based probe Gu3416 | PDB:7NXM | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [11] |
| PDB Sequence |
RAPDSVDYRK
9 KGYVTPVKNQ19 GQCGSCWAFS29 SVGALEGQLK39 KKTGKLLNLS49 PQNLVDCVSE 59 NDGCGGGYMT69 NAFQYVQKNR79 GIDSEDAYPY89 VGQEESCMYN99 PTGKAAKCRG 109 YREIPEGNEK119 ALKRAVARVG129 PVSVAIDASL139 TSFQFYSKGV149 YYDESCNSDN 159 LNHAVLAVGY169 GIQKGNKHWI179 IKNSWGENWG189 NKGYILMARN199 KNNACGIANL 209 ASFPKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UUW or .UUW2 or .UUW3 or :3UUW;style chemicals stick;color identity;select .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:133 or .A:134 or .A:135 or .A:137 or .A:138 or .A:139 or .A:142 or .A:143 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
2.346
GLY20
2.849
GLN21
2.766
CYS22
2.648
GLY23
2.519
SER24
3.484
CYS25
1.778
TRP26
2.379
ASP61
4.843
CYS63
4.039
GLY64
4.268
GLY65
2.286
GLY66
2.111
TYR67
2.753
MET68
3.022
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| Ligand Name: N-[(2S)-1-[(3R,3aR,6R,6aR)-6-amino-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-fluoro-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide | Ligand Info | |||||
| Structure Description | Cathepsin-K in complex with amino-oxaazabicyclo[3.3.0]octanyl containing inhibitor | PDB:6QM0 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
RAPDSVDYRK
9 KGYVTPVKNQ19 GQCGSCWAFS29 SVGALEGQLK39 KKTGKLLNLS49 PQNLVDCVSE 59 NDGCGGGYMT69 NAFQYVQKNR79 GIDSEDAYPY89 VGQEESCMYN99 PTGKAAKCRG 109 YREIPEGNEK119 ALKRAVARVG129 PVSVAIDASL139 TSFQFYSKGV149 YYDESCNSDN 159 LNHAVLAVGY169 GIQKGNKHWI179 IKNSWGENWG189 NKGYILMARN199 KNNACGIANL 209 ASFPKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J6B or .J6B2 or .J6B3 or :3J6B;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(2S)-1-[(3R,3aR,6R,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide | Ligand Info | |||||
| Structure Description | Cathepsin-K in complex with MIV-710 | PDB:6QLW | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| PDB Sequence |
RAPDSVDYRK
9 KGYVTPVKNQ19 GQCGSCWAFS29 SVGALEGQLK39 KKTGKLLNLS49 PQNLVDCVSE 59 NDGCGGGYMT69 NAFQYVQKNR79 GIDSEDAYPY89 VGQEESCMYN99 PTGKAAKCRG 109 YREIPEGNEK119 ALKRAVARVG129 PVSVAIDASL139 TSFQFYSKGV149 YYDESCNSDN 159 LNHAVLAVGY169 GIQKGNKHWI179 IKNSWGENWG189 NKGYILMARN199 KNNACGIANL 209 ASFPKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J5T or .J5T2 or .J5T3 or :3J5T;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[(2S)-1-[(3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide | Ligand Info | |||||
| Structure Description | Cathepsin-K in complex with fluoro-oxa-azabicyclo[3.3.0]octanyl containing inhibitor | PDB:6QLX | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [13] |
| PDB Sequence |
RAPDSVDYRK
9 KGYVTPVKNQ19 GQCGSCWAFS29 SVGALEGQLK39 KKTGKLLNLS49 PQNLVDCVSE 59 NDGCGGGYMT69 NAFQYVQKNR79 GIDSEDAYPY89 VGQEESCMYN99 PTGKAAKCRG 109 YREIPEGNEK119 ALKRAVARVG129 PVSVAIDASL139 TSFQFYSKGV149 YYDESCNSDN 159 LNHAVLAVGY169 GIQKGNKHWI179 IKNSWGENWG189 NKGYILMARN199 KNNACGIANL 209 ASFPKM
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HKH or .HKH2 or .HKH3 or :3HKH;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-Amino-N-{1-[(Cyanomethyl)carbamoyl]cyclohexyl}-3-Fluorobenzamide | Ligand Info | |||||
| Structure Description | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | PDB:4X6H | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [14] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I37 or .I372 or .I373 or :3I37;style chemicals stick;color identity;select .A:23 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[(2-Carbamoylsulfanylacetyl)amino]benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin K with a non-active site inhibitor at 1.42 Angstrom resolution | PDB:6ASH | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | Yes | [15] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLAP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1XF or .1XF2 or .1XF3 or :31XF;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:55 or .A:56 or .A:57 or .A:58 or .A:59 or .A:74 or .A:77 or .A:78 or .A:96 or .A:112 or .A:113 or .A:114 or .A:117 or .A:119 or .A:120 or .A:123 or .A:124 or .A:127 or .A:128 or .A:143 or .A:183 or .A:184 or .A:185 or .A:188 or .A:212; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN18
3.386
GLN19
4.017
GLY20
3.297
GLN21
4.870
ASP55
4.700
CYS56
3.148
VAL57
4.364
SER58
2.569
GLU59
4.777
TYR74
3.583
LYS77
3.878
ASN78
3.457
CYS96
3.628
GLU112
4.417
ILE113
3.854
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-(3-Piperidin-1-Ylpropyl)-6-[3-(Trifluoromethyl)phenyl]pyrimidine-2-Carbonitrile | Ligand Info | |||||
| Structure Description | Cathepsin K in complex with a non-selective 2-cyano-pyrimidine inhibitor | PDB:3KWZ | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [16] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KWZ or .KWZ2 or .KWZ3 or :3KWZ;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:135 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Cycloheptyl-6-(3-Piperidin-1-Ylpropyl)pyrimidine-2-Carbonitrile | Ligand Info | |||||
| Structure Description | Cathepsin K in complex with a selective 2-cyano-pyrimidine inhibitor | PDB:3KX1 | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [16] |
| PDB Sequence |
DSVDYRKKGY
12 VTPVKNQGQC22 GSCWAFSSVG32 ALEGQLKKKT42 GKLLNLSPQN52 LVDCVSENDG 62 CGGGYMTNAF72 QYVQKNRGID82 SEDAYPYVGQ92 EESCMYNPTG102 KAAKCRGYRE 112 IPEGNEKALK122 RAVARVGPVS132 VAIDASLTSF142 QFYSKGVYYD152 ESCNSDNLNH 162 AVLAVGYGIQ172 KGNKHWIIKN182 SWGENWGNKG192 YILMARNKNN202 ACGIANLASF 212 PKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KX1 or .KX12 or .KX13 or :3KX1;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1r,2r)-N-(1-Cyanocyclopropyl)-2-[(8-Fluoro-1,3,4,5-Tetrahydro-2h-Pyrido[4,3-B]indol-2-Yl)carbonyl]cyclohexanecarboxamide | Ligand Info | |||||
| Structure Description | Cathepsin K inhibitor | PDB:4DMY | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [17] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0LC or .0LC2 or .0LC3 or :30LC;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.040
CYS22
4.434
GLY23
3.239
SER24
3.546
CYS25
1.769
TRP26
3.653
GLU59
3.332
ASN60
3.108
ASP61
3.665
CYS63
4.751
GLY64
3.298
|
|||||
| Ligand Name: N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide | Ligand Info | |||||
| Structure Description | Cathepsin K covalently bound to a 2-cyano pyrimidine inhibitor with a benzyl P3 group. | PDB:3O1G | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [18] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O75 or .O752 or .O753 or :3O75;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:135 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.037
CYS22
4.611
GLY23
3.310
SER24
3.592
CYS25
1.753
TRP26
4.472
GLU59
3.431
ASN60
3.690
ASP61
3.677
CYS63
3.480
GLY64
3.463
GLY65
3.544
|
|||||
| Ligand Name: (1r,2r)-N-(1-Cyanocyclopropyl)-2-{[4-(4-Fluorophenyl)piperazin-1-Yl]carbonyl}cyclohexanecarboxamide | Ligand Info | |||||
| Structure Description | Cathepsin K inhibitor | PDB:4DMX | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [17] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0LB or .0LB2 or .0LB3 or :30LB;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide | Ligand Info | |||||
| Structure Description | The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K | PDB:6QBS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [19] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HVW or .HVW2 or .HVW3 or :3HVW;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:58 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:133 or .A:134 or .A:135 or .A:160 or .A:161 or .A:162 or .A:163 or .A:183 or .A:184 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.149
CYS22
4.694
GLY23
2.912
SER24
4.161
CYS25
1.798
TRP26
3.298
SER58
4.104
GLU59
2.140
ASN60
3.424
ASP61
3.539
GLY64
2.997
GLY65
3.160
GLY66
2.120
|
|||||
| Ligand Name: [1-(4-Fluorobenzyl)cyclobutyl]methyl (1S)-1-[oxo(1H-pyrazol-5-ylamino)acetyl]pentylcarbamate | Ligand Info | |||||
| Structure Description | Cathepsin K complexed with a ketoamide inhibitor | PDB:1TU6 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [20] |
| PDB Sequence |
APDSVDYRKK
124 GYVTPVKNQG134 QCGSCWAFSS144 VGALEGQLKK154 KTGKLLNLSP164 QNLVDCVSEN 174 DGCGGGYMTN184 AFQYVQKNRG194 IDSEDAYPYV204 GQEESCMYNP214 TGKAAKCRGY 224 REIPEGNEKA234 LKRAVARVGP244 VSVAIDASLT254 SFQFYSKGVY264 YDESCNSDNL 274 NHAVLAVGYG284 IQKGNKHWII294 KNSWGENWGN304 KGYILMARNK314 NNACGIANLA 324 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FSP or .FSP2 or .FSP3 or :3FSP;style chemicals stick;color identity;select .A:133 or .A:134 or .A:136 or .A:137 or .A:138 or .A:139 or .A:140 or .A:175 or .A:177 or .A:178 or .A:179 or .A:180 or .A:181 or .A:182 or .A:248 or .A:274 or .A:275 or .A:276 or .A:277 or .A:298 or .A:323; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN133
2.796
GLY134
3.734
CYS136
3.759
GLY137
3.150
SER138
3.262
CYS139
2.027
TRP140
3.530
ASP175
2.967
CYS177
3.949
GLY178
3.617
GLY179
3.301
|
|||||
| Ligand Name: 4-(Cyclohexylamino)-6-piperazin-1-yl-1,3,5-triazine-2-carbonitrile | Ligand Info | |||||
| Structure Description | X-ray structure of Cathepsin K covalently bound to a triazine ligand | PDB:3KW9 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [16] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ORG or .ORG2 or .ORG3 or :3ORG;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: amino{[4-({N-[(2S)-3-carboxy-2-hydroxypropanoyl]-L-leucyl}amino)butyl]amino}methaniminium | Ligand Info | |||||
| Structure Description | Crystal structure of the cathepsin K : chondroitin sulfate complex. | PDB:3C9E | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [21] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E64 or .E642 or .E643 or :3E64;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.805
CYS22
4.047
GLY23
3.185
SER24
3.366
CYS25
1.815
TRP26
3.035
GLU59
2.924
ASN60
3.536
ASP61
3.848
GLY64
4.518
GLY65
3.248
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{(1r)-3-Phenyl-1-[2-(Phenylsulfonyl)ethyl]propyl}-N~2~-(Piperazin-1-Ylcarbonyl)-L-Leucinamide | Ligand Info | |||||
| Structure Description | Crystal structure of Cathepsin K complexed with a potent vinyl sulfone inhibitor | PDB:1MEM | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [22] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG79 IDSEDAYPYV89 GQEESCMYNP99 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP129 VSVAIDASLT139 SFQFYSKGVY149 YDESCNSDNL 157 NHAVLAVGYG167 IQKGNKHWII173 KNSWGENWGN183 KGYILMARNK193 NNACGIANLA 206 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0D6 or .0D62 or .0D63 or :30D6;style chemicals stick;color identity;select .A:19 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:133 or .A:136 or .A:137 or .A:157 or .A:158 or .A:159 or .A:160 or .A:177 or .A:205; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.898
GLY23
3.156
SER24
4.869
CYS25
1.827
TRP26
3.277
ASP61
3.253
CYS63
3.539
GLY64
3.405
GLY65
3.050
GLY66
2.090
TYR67
3.599
|
|||||
| Ligand Name: Trifluoroacetic Acid | Ligand Info | |||||
| Structure Description | X-ray structure of Cathepsin K covalently bound to a triazine ligand | PDB:3KW9 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [16] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TFA or .TFA2 or .TFA3 or :3TFA;style chemicals stick;color identity;select .A:19 or .A:20 or .A:22 or .A:23 or .A:161 or .A:162 or .A:184; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Tanshinone iia sulfonic acid | Ligand Info | |||||
| Structure Description | Structure of human Cathepsin K with an ectosteric inhibitor at 1.85 Angstrom resolution | PDB:6PXF | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [23] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLAP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J0V or .J0V2 or .J0V3 or :3J0V;style chemicals stick;color identity;select .A:6 or .A:8 or .A:18 or .A:19 or .A:20 or .A:76 or .A:77 or .A:78 or .A:79 or .A:89 or .A:90 or .A:91 or .A:103 or .A:106 or .A:107 or .A:108 or .A:109 or .A:179 or .A:184 or .A:187 or .A:190 or .A:191 or .A:193 or .A:195; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP6
4.780
ARG8
2.742
ASN18
2.869
GLN19
4.819
GLY20
3.698
GLN76
2.931
LYS77
2.709
ASN78
3.953
ARG79
2.991
TYR89
3.277
VAL90
3.786
GLY91
4.225
|
|||||
| Ligand Name: 2-Amino-4-Bromo-N-{1-[(Cyanomethyl)carbamoyl]cyclohexyl}benzamide | Ligand Info | |||||
| Structure Description | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | PDB:4X6I | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | No | [14] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3Y1 or .3Y12 or .3Y13 or :33Y1;style chemicals stick;color identity;select .A:23 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: (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 | Ligand Info | |||||
| Structure Description | Cathepsin K complexed with a pyrrolidine ketoamide-based inhibitor | PDB:2BDL | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [24] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4PR or .4PR2 or .4PR3 or :34PR;style chemicals stick;color identity;select .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.772
GLY20
4.058
GLN21
4.187
CYS22
3.591
GLY23
3.081
SER24
3.109
CYS25
1.647
TRP26
3.299
CYS63
4.128
GLY64
3.725
GLY65
3.203
|
|||||
| Ligand Name: (S)-(1,2-Dicarboxyethylthio)gold | Ligand Info | |||||
| Structure Description | Crystal structure of Human Cathepsin K in complex with myocrisin | PDB:2ATO | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [25] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MYQ or .MYQ2 or .MYQ3 or :3MYQ;style chemicals stick;color identity;select .A:19 or .A:23 or .A:24 or .A:25 or .A:137 or .A:161 or .A:162 or .A:163 or .A:184; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-(2-Aminoethyl)-N~2~-{(1s)-1-[4'-(Aminosulfonyl)biphenyl-4-Yl]-2,2,2-Trifluoroethyl}-L-Leucinamide | Ligand Info | |||||
| Structure Description | Crystal structure of a potent small molecule inhibitor bound to cathepsin K | PDB:1VSN | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [26] |
| PDB Sequence |
APDSIDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 ATGALLNLAP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQRNRG79 IDSEDAYPYV89 GQDESCMYNP99 TGKAAKCRGY 110 REIPEGNEAA120 LKRAVAAVGP129 VSVAIDASLT139 SFQFYSAGVY149 YDENCSSDAL 157 NHAVLAVGYG167 IQAGNKHWII173 KNSWGESWGN183 AGYILMARNK193 NNACGIANLA 206 SFPKM
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NFT or .NFT2 or .NFT3 or :3NFT;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:58 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:133 or .A:157 or .A:158 or .A:159 or .A:160 or .A:205; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3,5-Dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile | Ligand Info | |||||
| Structure Description | Structure of CatK covalently bound to a dioxo-triazine inhibitor | PDB:3KWB | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [27] |
| PDB Sequence |
APDSVDYRKK
1010 GYVTPVKNQG1020 QCGSCWAFSS1030 VGALEGQLKK1040 KTGKLLNLSP1050 QNLVDCVSEN 1060 DGCGGGYMTN1070 AFQYVQKNRG1080 IDSEDAYPYV1090 GQEESCMYNP1100 TGKAAKCRGY 1110 REIPEGNEKA1120 LKRAVARVGP1130 VSVAIDASLT1140 SFQFYSKGVY1150 YDESCNSDNL 1160 NHAVLAVGYG1170 IQKGNKHWII1180 KNSWGENWGN1190 KGYILMARNK1200 NNACGIANLA 1210 SFPKM
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ORH or .ORH2 or .ORH3 or :3ORH;style chemicals stick;color identity;select .X:1019 or .X:1022 or .X:1023 or .X:1024 or .X:1025 or .X:1026 or .X:1066 or .X:1067 or .X:1068 or .X:1134 or .X:1137 or .X:1138 or .X:1143 or .X:1160 or .X:1161 or .X:1162 or .X:1163 or .X:1184 or .X:1209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN1019
3.169
CYS1022
4.740
GLY1023
3.471
SER1024
3.877
CYS1025
1.841
TRP1026
4.449
GLY1066
3.503
TYR1067
3.277
MET1068
4.205
ALA1134
3.210
|
|||||
| Ligand Name: (Z)-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[(3S,6S,11R)-3-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]dec-3-enamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF CATHEPSIN K WITH N-DESMETHYL THALASSOSPIRAMIDE C | PDB:6HGY | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [28] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G4B or .G4B2 or .G4B3 or :3G4B;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:137 or .A:138 or .A:143 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
2.868
CYS22
4.670
GLY23
3.509
SER24
4.750
CYS25
1.760
TRP26
3.708
ASP61
4.042
CYS63
4.516
GLY64
3.370
GLY65
3.379
GLY66
2.995
TYR67
3.188
|
|||||
| Ligand Name: 1,5-Bis(n-benzyloxycarbonyl-l-leucinyl)carbohydrazide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC BISCARBOHYDRAZIDE INHIBITOR | PDB:1AYU | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [29] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .INA or .INA2 or .INA3 or :3INA;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:183 or .A:184 or .A:188 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN18
3.467
GLN19
2.700
GLY20
2.532
GLN21
3.260
CYS22
3.220
GLY23
3.122
SER24
3.649
CYS25
1.799
TRP26
3.044
GLU59
3.179
ASN60
3.736
ASP61
3.004
GLY64
3.833
GLY65
3.072
|
|||||
| Ligand Name: (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 | Ligand Info | |||||
| Structure Description | Cathepsin K complexed with a constrained ketoamide inhibitor | PDB:1YT7 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [30] |
| PDB Sequence |
PDSVDYRKKG
11 YVTPVKNQGQ21 CGSCWAFSSV31 GALEGQLKKK41 TGKLLNLSPQ51 NLVDCVSEND 61 GCGGGYMTNA71 FQYVQKNRGI81 DSEDAYPYVG91 QEESCMYNPT101 GKAAKCRGYR 111 EIPEGNEKAL121 KRAVARVGPV131 SVAIDASLTS141 FQFYSKGVYY151 DESCNSDNLN 161 HAVLAVGYGI171 QKGNKHWIIK181 NSWGENWGNK191 GYILMARNKN201 NACGIANLAS 211 FPKM
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3FC or .3FC2 or .3FC3 or :33FC;style chemicals stick;color identity;select .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
2.730
GLY20
3.067
GLN21
2.841
CYS22
3.829
GLY23
3.320
SER24
3.332
CYS25
2.014
TRP26
3.575
GLU59
3.859
ASN60
3.717
ASP61
3.313
CYS63
4.707
|
|||||
| Ligand Name: 1-[2-(3-Biphenyl)-4-methylvaleryl)]amino-3-(2-pyridylsulfonyl)amino-2-propanone | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PEPTIDOMIMETIC INHIBITOR | PDB:1BGO | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [31] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I10 or .I102 or .I103 or :3I10;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:137 or .A:138 or .A:143 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.103
CYS22
3.803
GLY23
2.992
SER24
3.522
CYS25
1.896
TRP26
3.205
GLU59
3.641
ASN60
3.746
ASP61
3.612
GLY64
3.620
GLY65
3.153
GLY66
2.900
TYR67
3.657
|
|||||
| Ligand Name: 4-[[n-[(Phenylmethoxy)carbonyl]-/nl/n-leucyl]amino]-1[(2s)-2-[[[4-(pyridinylmethoxy)carbonyl]amino]-4-methylpent/nyl]-3-pyrrolidinone/n | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR | PDB:1AU4 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [32] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .INP or .INP2 or .INP3 or :3INP;style chemicals stick;color identity;select .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:137 or .A:138 or .A:143 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.078
GLY20
3.809
GLN21
3.070
CYS22
4.326
GLY23
3.164
SER24
3.363
CYS25
1.807
TRP26
3.311
GLU59
3.543
ASN60
4.134
ASP61
3.028
GLY64
4.108
GLY65
3.167
GLY66
3.406
|
|||||
| Ligand Name: n-[2-[1-(n-Benzyloxycarbonylamino)-3-methylbutyl]thiazol-4-ylcarbonyl]-n'-(benzyloxycarbonyl-l-leucinyl)hydrazide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT THIAZOLHYDRAZIDE INHIBITOR | PDB:1AYV | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [29] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IN6 or .IN62 or .IN63 or :3IN6;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:143 or .A:160 or .A:161 or .A:162 or .A:163 or .A:183 or .A:184 or .A:188 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN18
3.864
GLN19
3.269
GLY20
2.667
GLN21
2.917
CYS22
3.890
GLY23
2.724
SER24
3.216
CYS25
1.806
TRP26
3.289
ASP61
3.284
GLY64
2.914
GLY65
2.895
GLY66
2.864
|
|||||
| Ligand Name: (1R)-2-Methyl-1-(phenylmethyl)propyl[(1S)-1-formylpentyl]carbamate | Ligand Info | |||||
| Structure Description | Cathepsin K complexed with a semicarbazone inhibitor | PDB:2AUX | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| PDB Sequence |
DSVDYRKKGY
12 VTPVKNQGQC22 GSCWAFSSVG32 ALEGQLKKKT42 GKLLNLSPQN52 LVDCVSENDG 62 CGGGYMTNAF72 QYVQKNRGID82 SEDAYPYVGQ92 EESCMYNPTG102 KAAKCRGYRE 112 IPEGNEKALK122 RAVARVGPVS132 VAIDASLTSF142 QFYSKGVYYD152 ESCNSDNLNH 162 AVLAVGYGIQ172 KGNKHWIIKN182 SWGENWGNKG192 YILMARNKNN202 ACGIANLASF 212 PKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CT1 or .CT12 or .CT13 or :3CT1;style chemicals stick;color identity;select .A:19 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-(n-Benzyloxycarbonyl-l-leucinyl)-5-(3-benzyloxy benzoyl)carbohydrazide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT BENZYLOXYBENZOYLCARBOHYDRAZIDE INHIBITOR | PDB:1AYW | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [29] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IN3 or .IN32 or .IN33 or :3IN3;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:133 or .A:134 or .A:137 or .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:163 or .A:183 or .A:184 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN18
2.990
GLN19
3.371
GLY20
2.765
GLN21
4.627
CYS22
4.445
GLY23
3.588
SER24
4.307
CYS25
1.794
TRP26
4.317
GLY64
4.804
GLY65
3.411
GLY66
2.741
TYR67
3.241
|
|||||
| Ligand Name: Benzofuran-2-carboxylic acid {(S)-3-methyl-1-[3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-ylcarbamoyl]butyl}amide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT AZEPANONE INHIBITOR | PDB:1NLJ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [33] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2CA or .2CA2 or .2CA3 or :32CA;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:137 or .A:138 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.826
CYS22
4.241
GLY23
3.140
SER24
3.239
CYS25
1.791
TRP26
3.305
GLU59
3.693
ASN60
3.906
ASP61
3.664
GLY64
3.930
GLY65
3.118
GLY66
2.872
|
|||||
| Ligand Name: 1-[n[(Phenylmethoxy)carbonyl]-l-leucyl-4-[[n/n-[(phenylmethoxy)carbonyl]-/nl-leucyl]amino]-3-pyrrolidinone/n | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PYRROLIDINONE INHIBITOR | PDB:1AU3 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [32] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PCM or .PCM2 or .PCM3 or :3PCM;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:137 or .A:138 or .A:143 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN18
4.581
GLN19
3.003
GLY20
3.689
GLN21
4.111
CYS22
4.360
GLY23
3.257
SER24
3.328
CYS25
1.762
TRP26
2.937
GLU59
3.356
ASN60
4.065
ASP61
2.979
GLY64
3.715
GLY65
3.211
|
|||||
| Ligand Name: N2-[(Benzyloxy)carbonyl]-N1-[(3S)-1-cyanopyrrolidin-3-YL]-L-leucinamide | Ligand Info | |||||
| Structure Description | Cathepsin K complexed with a cyanopyrrolidine inhibitor | PDB:1YK7 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [34] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NBL or .NBL2 or .NBL3 or :3NBL;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:70 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1,3-Bis[[n-[(phenylmethoxy)carbonyl]-l-leucyl]amino]-2-propanone | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT SYMMETRIC DIACYLAMINOMETHYL KETONE INHIBITOR | PDB:1AU0 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [35] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SDK or .SDK2 or .SDK3 or :3SDK;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:137 or .A:143 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN18
3.023
GLN19
3.089
GLY20
2.849
GLN21
4.664
CYS22
4.311
GLY23
3.093
SER24
3.373
CYS25
1.768
TRP26
3.732
GLY64
3.734
GLY65
2.703
GLY66
2.806
|
|||||
| Ligand Name: 1-[[(4-Phenoxyphenyl)sulfonyl]amino]-3-[[n/n-(4-pyridinylcarbonyl)-l-leucyl]amino]-2-propanol | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PROPANONE INHIBITOR | PDB:1AU2 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [36] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .POS or .POS2 or .POS3 or :3POS;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:137 or .A:160 or .A:161 or .A:162 or .A:163 or .A:183 or .A:184 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN18
3.149
GLN19
2.975
GLY20
2.617
GLN21
4.794
CYS22
4.421
GLY23
3.098
SER24
4.039
CYS25
1.839
TRP26
4.125
GLY65
3.433
GLY66
2.810
|
|||||
| Ligand Name: 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 | Ligand Info | |||||
| Structure Description | Crystal Structure Of The Cysteine Protease Human Cathepsin K In Complex With A Covalent Azepanone Inhibitor | PDB:1NL6 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [33] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .750 or .7502 or .7503 or :3750;style chemicals stick;color identity;select .A:19 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:58 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:143 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:188 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.036
GLY20
3.117
GLN21
4.988
CYS22
3.672
GLY23
3.095
SER24
3.536
CYS25
1.790
TRP26
3.536
SER58
2.865
GLU59
2.745
ASN60
4.287
ASP61
3.755
CYS63
4.893
GLY64
3.749
|
|||||
| Ligand Name: N2-({[(4-Bromophenyl)methyl]oxy}carbonyl)-N1-[(1S)-1-formylpentyl]-L-leucinamide | Ligand Info | |||||
| Structure Description | Cathepsin K complexed with carbamate derivatized norleucine aldehyde | PDB:1SNK | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [37] |
| PDB Sequence |
PDSVDYRKKG
11 YVTPVKNQGQ21 CGSCWAFSSV31 GALEGQLKKK41 TGKLLNLSPQ51 NLVDCVSEND 61 GCGGGYMTNA71 FQYVQKNRGI81 DSEDAYPYVG91 QEESCMYNPT101 GKAAKCRGYR 111 EIPEGNEKAL121 KRAVARVGPV131 SVAIDASLTS141 FQFYSKGVYY151 DESCNSDNLN 161 HAVLAVGYGI171 QKGNKHWIIK181 NSWGENWGNK191 GYILMARNKN201 NACGIANLAS 211 FPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MYE or .MYE2 or .MYE3 or :3MYE;style chemicals stick;color identity;select .A:19 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-[(1s)-3-Amino-1-Ethyl-2,3-Dioxopropyl]-2-Chloro-4-(Pyridin-2-Ylmethoxy)-3-(Trifluoromethyl)benzamide | Ligand Info | |||||
| Structure Description | Cathepsin K in complex with a covalent inhibitor with a ketoamide warhead | PDB:3OVZ | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [38] |
| PDB Sequence |
DSVDYRKKGY
12 VTPVKNQGQC22 GSCWAFSSVG32 ALEGQLKKKT42 GKLLNLSPQN52 LVDCVSENDG 62 CGGGYMTNAF72 QYVQKNRGID82 SEDAYPYVGQ92 EESCMYNPTG102 KAAKCRGYRE 112 IPEGNEKALK122 RAVARVGPVS132 VAIDASLTSF142 QFYSKGVYYD152 ESCNSDNLNH 162 AVLAVGYGIQ172 KGNKHWIIKN182 SWGENWGNKG192 YILMARNKNN202 ACGIANLASF 212 PKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O96 or .O962 or .O963 or :3O96;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:135 or .A:160 or .A:161 or .A:162 or .A:163 or .A:184 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate | Ligand Info | |||||
| Structure Description | Structure of the activation intermediate of cathepsin K in complex with the 3-cyano-3-aza-beta-amino acid inhibitor Gu2602 | PDB:7QBM | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [6] |
| PDB Sequence |
> Chain A
RAPDSVDYRK 9 KGYVTPVKNQ19 GQCGSCWAFS29 SVGALEGQLK39 KKTGKLLNLS49 PQNLVDCVSE 59 NDGCGGGYMT69 NAFQYVQKNR79 GIDSEDAYPY89 VGQEESCMYN99 PTGKAAKCRG 109 YREIPEGNEK119 ALKRAVARVG129 PVSVAIDASL139 TSFQFYSKGV149 YYDESCNSDN 159 LNHAVLAVGY169 GIQKGNKHWI179 IKNSWGENWG189 NKGYILMARN199 KNNACGIANL 209 ASFPKM> Chain P DTHWELWKKT 17 HRKQYNNKVD27 EISRRLIWEK37 NLKYISIHNL47 EASLGVHTYE57 LAMNHLGDMT 67 SEEVVQK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .A0U or .A0U2 or .A0U3 or :3A0U;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .P:72 or .P:73; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19[A]
3.044
CYS22[A]
4.481
GLY23[A]
3.165
SER24[A]
3.493
CYS25[A]
1.864
TRP26[A]
3.922
CYS63[A]
4.970
GLY64[A]
3.342
GLY65[A]
3.473
GLY66[A]
3.357
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide | Ligand Info | |||||
| Structure Description | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | PDB:4X6H | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [14] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3XT or .3XT2 or .3XT3 or :33XT;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 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 | Ligand Info | |||||
| Structure Description | Crystal structure of Cathepsin K with a covalently-linked inhibitor at 1.4 Angstrom resolution. | PDB:5TDI | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [39] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLAP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7AS or .7AS2 or .7AS3 or :37AS;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:58 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:133 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.040
CYS22
4.502
GLY23
3.302
SER24
3.518
CYS25
1.783
TRP26
3.486
SER58
4.280
GLU59
3.157
ASN60
3.540
ASP61
3.523
GLY64
3.595
|
|||||
| Ligand Name: 2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide | Ligand Info | |||||
| Structure Description | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. | PDB:4X6J | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [14] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3Y2 or .3Y22 or .3Y23 or :33Y2;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide | Ligand Info | |||||
| Structure Description | Cathepsin K covalently bound to a cyano-pyrimidine inhibitor with improved selectivity over hERG | PDB:3O0U | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [18] |
| PDB Sequence |
APDSVDYRKK
10 GYVTPVKNQG20 QCGSCWAFSS30 VGALEGQLKK40 KTGKLLNLSP50 QNLVDCVSEN 60 DGCGGGYMTN70 AFQYVQKNRG80 IDSEDAYPYV90 GQEESCMYNP100 TGKAAKCRGY 110 REIPEGNEKA120 LKRAVARVGP130 VSVAIDASLT140 SFQFYSKGVY150 YDESCNSDNL 160 NHAVLAVGYG170 IQKGNKHWII180 KNSWGENWGN190 KGYILMARNK200 NNACGIANLA 210 SFPKM
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O47 or .O472 or .O473 or :3O47;style chemicals stick;color identity;select .A:19 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:134 or .A:160 or .A:161 or .A:162 or .A:163 or .A:209; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K. | ||||
| REF 2 | Exploration of the P1 SAR of aldehyde cathepsin K inhibitors. Bioorg Med Chem Lett. 2004 Jan 5;14(1):275-8. | ||||
| REF 3 | Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors Bioorg Med Chem Lett. 2006 Feb 15;16(4):978-83. | ||||
| REF 4 | Acyclic cyanamide-based inhibitors of cathepsin K. Bioorg Med Chem Lett. 2005 Jun 15;15(12):3039-43. | ||||
| REF 5 | An allosteric site enables fine-tuning of cathepsin K by diverse effectors. FEBS Lett. 2016 Dec;590(24):4507-4518. | ||||
| REF 6 | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes. J Enzyme Inhib Med Chem. 2022 Dec;37(1):515-526. | ||||
| REF 7 | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K. | ||||
| REF 8 | Novel scaffold for cathepsin K inhibitors. Bioorg Med Chem Lett. 2007 Nov 15;17(22):6096-100. | ||||
| REF 9 | Novel purine nitrile derived inhibitors of the cysteine protease cathepsin K. J Med Chem. 2004 Nov 18;47(24):5833-6. | ||||
| REF 10 | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K. | ||||
| REF 11 | An Activity-Based Probe for Cathepsin K Imaging with Excellent Potency and Selectivity. J Med Chem. 2021 Sep 23;64(18):13793-13806. | ||||
| REF 12 | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K. | ||||
| REF 13 | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K. | ||||
| REF 14 | Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors. J Med Chem. 2015 Sep 10;58(17):6928-37. | ||||
| REF 15 | Crystal structure of human Cathepsin K with a non-active site inhibitor at 1.42 Angstrom resolution. | ||||
| REF 16 | Design and optimization of a series of novel 2-cyano-pyrimidines as cathepsin K inhibitors. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1524-7. | ||||
| REF 17 | (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis. J Med Chem. 2012 Jul 26;55(14):6363-74. | ||||
| REF 18 | Optimisation of 2-cyano-pyrimidine inhibitors of cathepsin K: improving selectivity over hERG. Bioorg Med Chem Lett. 2010 Nov 1;20(21):6237-41. | ||||
| REF 19 | The Alkyne Moiety as a Latent Electrophile in Irreversible Covalent Small Molecule Inhibitors of Cathepsin K. J Am Chem Soc. 2019 Feb 27;141(8):3507-3514. | ||||
| REF 20 | Potent and selective P2-P3 ketoamide inhibitors of cathepsin K with good pharmacokinetic properties via favorable P1', P1, and/or P3 substitutions. Bioorg Med Chem Lett. 2004 Oct 4;14(19):4897-902. | ||||
| REF 21 | The crystal and molecular structures of a cathepsin K:chondroitin sulfate complex. J Mol Biol. 2008 Oct 31;383(1):78-91. | ||||
| REF 22 | Crystal structure of human cathepsin K complexed with a potent inhibitor. Nat Struct Biol. 1997 Feb;4(2):105-9. | ||||
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