Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T68290 | Target Info | |||
| Target Name | Cathepsin S (CTSS) | ||||
| Synonyms | Cysteine protease cathepsin S | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CTSS | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL | Ligand Info | |||||
| Structure Description | The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method | PDB:2OP3 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
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| Ligand Name: N-[(8r)-8-(Benzoylamino)-5,6,7,8-Tetrahydronaphthalen-2-Yl]-4-Methylpiperazine-1-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor | PDB:4P6E | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [2] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGACWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEIE
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| Ligand Name: N-((3R,4S)-3,4-Dihydro-3-(((methylamino)carbonyl)oxy)-6-(4-(3-oxetanyl)-1-piperazinyl)-2H-1-benzopyran-4-yl)-4-fluorobenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor. | PDB:4P6G | ||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [2] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGACWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEIE
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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 .2FZ or .2FZ2 or .2FZ3 or :32FZ;style chemicals stick;color identity;select .A:23 or .A:25 or .A:26 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:136 or .A:137 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; 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-[4-(Aminomethyl)-1,1-dioxidotetrahydro-2H-thiopyran-4-YL]-3-(1-methylcyclopentyl)-N~2~-[(1E)-N-(phenylsulfonyl)ethanimidoyl]-L-alaninamide | Ligand Info | |||||
| Structure Description | Human Cathepsin S with Inhibitor CRA-26871 | PDB:2FRQ | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [3] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGACWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 57B KYGNKGCNGG66 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD135 ARHPSFFLYR149 SGVYYEPSCT 155D QNVNHGVLVV170 GYGDLNGKEY174F WLVKNSWGHN190 FGEEGYIRMA200 RNKGNHCGIA 203G SFPSYPEI
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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 .C71 or .C712 or .C713 or :3C71;style chemicals stick;color identity;select .A:19 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:132 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: N-(1-Cyanocyclopropyl)-3-({[(2S)-5-oxopyrrolidin-2-YL]methyl}sulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide | Ligand Info | |||||
| Structure Description | Cathepsin S with nitrile inhibitor | PDB:2FQ9 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [4] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGACWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 2057 KYGNKGCNGG66 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD135 ARHPSFFLYR149 SGVYYEPSCT 4155 QNVNHGVLVV170 GYGDLNGKEY6174 WLVKNSWGHN190 FGEEGYIRMA200 RNKGNHCGIA 7203 SFPSYPEI
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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 .CRJ or .CRJ2 or .CRJ3 or :3CRJ;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:132 or .A:133 or .A:134 or .A:157 or .A:158 or .A:159 or .A:160 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.298
CYS22
4.949
GLY23
3.435
ALA24
3.766
CYS25
1.807
TRP26
3.202
GLY59
3.451
ASN60
4.182
LYS61
3.126
ASN64
3.323
GLY65
3.162
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| Ligand Name: N-[1-(Aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide | Ligand Info | |||||
| Structure Description | Human Cathepsin S with Inhibitor CRA-29728 | PDB:2FT2 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [5] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 57C YGNKGCNGGF67 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA136 RHPSFFLYRS150 GVYYEPSCTQ 155E NVNHGVLVVG171 YGDLNGKEYW174G LVKNSWGHNF191 GEEGYIRMAR201 NKGNHCGIAS 204 FPSYPEI
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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 .C28 or .C282 or .C283 or :3C28;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:132 or .A:133 or .A:134 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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GLN19
3.314
CYS22
4.908
GLY23
3.419
ALA24
3.796
CYS25
1.809
TRP26
3.487
GLY59
2.935
ASN60
4.199
LYS61
3.391
ASN64
3.471
GLY65
3.255
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| Ligand Name: N-[1-(Aminomethyl)cyclopropyl]-3-(benzylsulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]-L-alaninamide | Ligand Info | |||||
| Structure Description | Human Cathepsin S with CRA-27934, a Nitrile Inhibitor | PDB:2FRA | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [6] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 3057 YGNKGCNGGF67 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA136 RHPSFFLYRS150 GVYYEPSCTQ 5155 NVNHGVLVVG171 YGDLNGKEYW7174 LVKNSWGHNF191 GEEGYIRMAR201 NKGNHCGIAS 204 FPSYPEI
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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 .CRV or .CRV2 or .CRV3 or :3CRV;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:132 or .A:133 or .A:157 or .A:158 or .A:159 or .A:160 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.149
CYS22
4.734
GLY23
3.289
ALA24
3.550
CYS25
1.843
TRP26
3.351
GLY59
2.501
ASN60
3.655
LYS61
3.535
ASN64
3.536
GLY65
3.130
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| Ligand Name: N-{(1R)-2-[(4-Cyano-1,1-dioxidotetrahydro-2H-thiopyran-4-YL)amino]-2-oxo-1-[(trimethylsilyl)methyl]ethyl}morpholine-4-carboxamide | Ligand Info | |||||
| Structure Description | Human Cathepsin S with Inhibitor CRA-27566 | PDB:2FUD | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [7] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGACWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 2057 KYGNKGCNGG66 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD135 ARHPSFFLYR149 SGVYYEPSCT 4155 QNVNHGVLVV170 GYGDLNGKEY6174 WLVKNSWGHN190 FGEEGYIRMA200 RNKGNHCGIA 7203 SFPSYPEI
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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 .CRL or .CRL2 or .CRL3 or :3CRL;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:132 or .A:133 or .A:157 or .A:158 or .A:159 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1R)-2-[(Cyanomethyl)amino]-1-({[2-(difluoromethoxy)benzyl]sulfonyl}methyl)-2-oxoethyl morpholine-4-carboxylate | Ligand Info | |||||
| Structure Description | Human Cathepsin S with inhibitor CRA-16981 | PDB:2G7Y | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [8] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 57C YGNKGCNGGF67 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA136 RHPSFFLYRS150 GVYYEPSCTQ 155E NVNHGVLVVG171 YGDLNGKEYW174G LVKNSWGHNF191 GEEGYIRMAR201 NKGNHCGIAS 204 FPSYPEI
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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 .MO9 or .MO92 or .MO93 or :3MO9;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:132 or .A:133 or .A:157 or .A:158 or .A:159 or .A:160 or .A:205; 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-benzyl-1-{3-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QC8 | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [9] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219 G
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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 .BFV or .BFV2 or .BFV3 or :3BFV;style chemicals stick;color identity;select .A:23 or .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:136 or .A:137 or .A:141 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY23
3.695
SER25
3.789
TRP26
4.347
TYR61
4.819
GLY62
3.760
ASN63
4.746
LYS64
3.444
ASN67
3.071
GLY68
3.393
GLY69
3.406
PHE70
3.621
MET71
3.410
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| Ligand Name: N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QBV | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [10] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219
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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 .N2D or .N2D2 or .N2D3 or :3N2D;style chemicals stick;color identity;select .A:26 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:115 or .A:137 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP26
4.483
GLU59
4.764
LYS60
3.566
TYR61
3.837
GLY62
3.274
ASN63
4.499
LYS64
4.094
ASN67
3.612
GLY68
3.621
GLY69
2.896
PHE70
3.479
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| Ligand Name: tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QCC | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [11] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219 G
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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 .BGY or .BGY2 or .BGY3 or :3BGY;style chemicals stick;color identity;select .A:26 or .A:61 or .A:69 or .A:70 or .A:71 or .A:73 or .A:136 or .A:137 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(dimethylamino)-1-[4-(2-oxo-2-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperidin-1-yl]ethan-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QC0 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [12] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219
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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 .BQJ or .BQJ2 or .BQJ3 or :3BQJ;style chemicals stick;color identity;select .A:25 or .A:26 or .A:60 or .A:61 or .A:62 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:115 or .A:136 or .A:137 or .A:138 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER25
4.451
TRP26
3.665
LYS60
3.749
TYR61
4.072
GLY62
3.497
LYS64
3.964
ASN67
4.085
GLY68
4.009
GLY69
3.510
PHE70
3.532
MET71
3.084
THR72
2.690
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| Ligand Name: 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QC7 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [13] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219
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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 .BQS or .BQS2 or .BQS3 or :3BQS;style chemicals stick;color identity;select .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:62 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:115 or .A:136 or .A:137 or .A:138 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER25
4.597
TRP26
3.790
GLU59
4.738
LYS60
3.706
TYR61
3.703
GLY62
3.422
LYS64
3.704
ASN67
3.994
GLY68
4.022
GLY69
3.389
PHE70
3.557
MET71
3.295
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|||||
| Ligand Name: {(3S)-7-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}(piperidin-1-yl)methanone | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QCD | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [14] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219 GGG
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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 .BHJ or .BHJ2 or .BHJ3 or :3BHJ;style chemicals stick;color identity;select .A:22 or .A:23 or .A:25 or .A:26 or .A:61 or .A:62 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:136 or .A:137 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
CYS22
4.668
GLY23
3.864
SER25
3.776
TRP26
4.283
TYR61
4.434
GLY62
4.525
CYS66
3.893
ASN67
3.048
GLY68
3.464
GLY69
3.507
PHE70
3.493
MET71
3.495
|
|||||
| Ligand Name: (S)-1-(3-(3-(2-(4-fluoropiperidin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-1-(2-hydroxy-3-(piperidin-1-yl)propyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)-2-hydroxyethanone | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QC3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [15] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B9Y or .B9Y2 or .B9Y3 or :3B9Y;style chemicals stick;color identity;select .A:25 or .A:26 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:118 or .A:136 or .A:137 or .A:138 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.891
TRP26
3.574
GLY62
3.645
ASN63
4.768
LYS64
3.414
ASN67
3.648
GLY68
3.414
GLY69
3.348
PHE70
3.491
MET71
3.165
THR72
4.384
THR73
3.920
|
|||||
| Ligand Name: 2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QC4 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [16] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BC7 or .BC72 or .BC73 or :3BC7;style chemicals stick;color identity;select .A:25 or .A:26 or .A:60 or .A:61 or .A:62 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:73 or .A:136 or .A:137 or .A:138 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.801
TRP26
3.671
LYS60
4.891
TYR61
3.794
GLY62
3.768
LYS64
3.517
ASN67
3.385
GLY68
3.730
GLY69
3.234
PHE70
3.584
MET71
3.117
THR73
4.411
|
|||||
| Ligand Name: 5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QCJ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [17] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BJY or .BJY2 or .BJY3 or :3BJY;style chemicals stick;color identity;select .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:62 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:136 or .A:137 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.551
TRP26
3.770
GLU59
4.365
LYS60
3.102
TYR61
3.739
GLY62
3.177
GLY69
3.272
PHE70
3.329
MET71
3.567
THR72
4.755
THR73
3.486
|
|||||
| Ligand Name: N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QC9 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [18] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BG7 or .BG72 or .BG73 or :3BG7;style chemicals stick;color identity;select .A:26 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:136 or .A:137 or .A:138 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QC1 | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [19] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B9S or .B9S2 or .B9S3 or :3B9S;style chemicals stick;color identity;select .A:25 or .A:26 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:118 or .A:136 or .A:137 or .A:138 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.830
TRP26
3.457
GLY62
3.321
ASN63
4.209
LYS64
3.147
ASN67
3.337
GLY68
3.437
GLY69
2.931
PHE70
3.422
MET71
2.791
THR72
4.607
THR73
4.067
|
|||||
| Ligand Name: (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QBX | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [20] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEIL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B8V or .B8V2 or .B8V3 or :3B8V;style chemicals stick;color identity;select .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:62 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:136 or .A:137 or .A:138 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.678
TRP26
3.863
GLU59
4.962
LYS60
3.560
TYR61
3.971
GLY62
3.752
LYS64
3.807
ASN67
3.499
GLY68
3.813
GLY69
3.129
PHE70
3.274
MET71
3.033
|
|||||
| Ligand Name: (4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QC6 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [21] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219 G
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BCJ or .BCJ2 or .BCJ3 or :3BCJ;style chemicals stick;color identity;select .A:25 or .A:26 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:136 or .A:137 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.891
TRP26
3.527
GLY62
3.520
ASN63
4.821
LYS64
3.726
ASN67
3.889
GLY68
4.090
GLY69
3.212
PHE70
3.272
MET71
3.179
THR72
4.205
|
|||||
| Ligand Name: N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QCF | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [22] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGASWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEILQG220
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BJD or .BJD2 or .BJD3 or :3BJD;style chemicals stick;color identity;select .A:25 or .A:26 or .A:61 or .A:62 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:137 or .A:140 or .A:141 or .A:146 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:186 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.630
TRP26
4.981
TYR61
4.529
GLY62
4.789
GLY69
4.253
PHE70
3.613
MET71
3.820
THR72
4.489
THR73
3.815
GLY137
4.357
ALA140
3.525
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QCI | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | Yes | [23] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219 GGG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BJV or .BJV2 or .BJV3 or :3BJV;style chemicals stick;color identity;select .A:25 or .A:26 or .A:61 or .A:62 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:137 or .A:140 or .A:141 or .A:146 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:186 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.787
TRP26
4.884
TYR61
4.775
GLY62
4.932
GLY69
4.423
PHE70
3.677
MET71
3.738
THR72
4.364
THR73
3.713
GLY137
4.330
ALA140
3.567
|
|||||
| Ligand Name: 2-(3-{4-Chloro-3-[(4-chloro-3-{[(phenylmethyl)amino]methyl}phenyl)ethynyl]phenyl}-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QCH | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [24] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219 GGG
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BJS or .BJS2 or .BJS3 or :3BJS;style chemicals stick;color identity;select .A:25 or .A:61 or .A:62 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:136 or .A:137 or .A:140 or .A:141 or .A:146 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:186 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.928
TYR61
4.585
GLY62
4.750
GLY69
4.751
PHE70
3.514
MET71
3.915
THR72
4.570
THR73
3.634
VAL136
4.915
GLY137
4.041
ALA140
3.484
|
|||||
| Ligand Name: tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QCB | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [25] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BHV or .BHV2 or .BHV3 or :3BHV;style chemicals stick;color identity;select .A:26 or .A:61 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:73 or .A:136 or .A:137 or .A:138 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP26
3.909
TYR61
4.338
GLY62
3.819
ASN63
4.886
LYS64
4.229
ASN67
3.732
GLY68
3.655
GLY69
3.006
PHE70
3.353
MET71
3.122
THR73
3.774
|
|||||
| Ligand Name: N-[2-chloro-5-(1-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyrimidin-5-yl)benzyl]-4-fluorobenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QBY | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [10] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEIL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N2A or .N2A2 or .N2A3 or :3N2A;style chemicals stick;color identity;select .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:115 or .A:137 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.755
TRP26
4.602
GLU59
4.559
LYS60
3.427
TYR61
4.149
GLY62
3.086
ASN63
3.781
LYS64
3.312
ASN67
3.377
GLY68
3.501
GLY69
3.093
|
|||||
| Ligand Name: 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QC2 | ||||
| Method | X-ray diffraction | Resolution | 2.26 Å | Mutation | Yes | [26] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGASWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEILQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BQP or .BQP2 or .BQP3 or :3BQP;style chemicals stick;color identity;select .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:115 or .A:136 or .A:137 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.605
TRP26
3.616
GLU59
4.688
LYS60
3.356
TYR61
3.406
GLY62
3.346
ASN63
4.290
LYS64
3.222
ASN67
4.148
GLY68
3.362
GLY69
3.358
PHE70
3.357
|
|||||
| Ligand Name: 1-{4-[(2-Chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1h-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-n-[(4-chlorophenyl)methyl]methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QCA | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | Yes | [27] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEIL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BGJ or .BGJ2 or .BGJ3 or :3BGJ;style chemicals stick;color identity;select .A:21 or .A:22 or .A:23 or .A:25 or .A:26 or .A:60 or .A:61 or .A:62 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:73 or .A:136 or .A:137 or .A:141 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER21
3.702
CYS22
3.709
GLY23
3.344
SER25
3.826
TRP26
4.474
LYS60
4.923
TYR61
3.854
GLY62
3.664
CYS66
2.989
ASN67
3.282
GLY68
3.622
GLY69
3.474
PHE70
3.468
|
|||||
| Ligand Name: 1-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QC5 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [28] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGASWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEILQ219
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BAJ or .BAJ2 or .BAJ3 or :3BAJ;style chemicals stick;color identity;select .A:25 or .A:26 or .A:61 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:136 or .A:137 or .A:138 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.547
TRP26
3.386
TYR61
4.141
GLY62
3.376
ASN63
4.058
LYS64
3.020
ASN67
3.432
GLY68
3.439
GLY69
3.125
PHE70
3.344
MET71
2.821
THR72
4.438
|
|||||
| Ligand Name: N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QCG | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [29] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGASWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEILQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BJJ or .BJJ2 or .BJJ3 or :3BJJ;style chemicals stick;color identity;select .A:25 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:118 or .A:136 or .A:137 or .A:140 or .A:141 or .A:146 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:186 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QBU | ||||
| Method | X-ray diffraction | Resolution | 2.78 Å | Mutation | Yes | [30] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGASWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEILQ
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B8J or .B8J2 or .B8J3 or :3B8J;style chemicals stick;color identity;select .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:62 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:118 or .A:136 or .A:137 or .A:138 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:166 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.468
TRP26
3.409
GLU59
4.014
LYS60
3.608
TYR61
4.160
GLY62
3.565
GLY69
3.256
PHE70
3.677
MET71
3.467
THR72
4.812
THR73
3.858
TYR118
3.198
|
|||||
| Ligand Name: N-(2-chloro-5-(4-(3-(4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propyl)-3-oxo-3,4-dihydropyrazin-2-yl)benzyl)-4-fluorobenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QBZ | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [31] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGASWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B8Y or .B8Y2 or .B8Y3 or :3B8Y;style chemicals stick;color identity;select .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:137 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-(2-chloro-5-(2-(3-(4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propyl)-3-oxo-2,3-dihydropyridazin-4-yl)benzyl)-4-fluorobenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human Cathepsin-S with bound ligand | PDB:5QBW | ||||
| Method | X-ray diffraction | Resolution | 3.01 Å | Mutation | Yes | [32] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGASWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEIL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B8S or .B8S2 or .B8S3 or :3B8S;style chemicals stick;color identity;select .A:25 or .A:26 or .A:59 or .A:60 or .A:61 or .A:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:115 or .A:137 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER25
4.656
TRP26
4.587
GLU59
4.150
LYS60
3.999
TYR61
4.520
GLY62
3.337
ASN63
4.125
LYS64
3.303
ASN67
3.169
GLY68
3.680
GLY69
3.036
|
|||||
| Ligand Name: Morpholine-4-carboxylic acid [1S-(2-benzyloxy-1R-cyano-ethylcarbamoyl)-3-methyl-butyl]amide | Ligand Info | |||||
| Structure Description | Dipeptide Nitrile Inhibitor Bound to Cathepsin S. | PDB:1MS6 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [33] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BLN or .BLN2 or .BLN3 or :3BLN;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:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:137 or .A:140 or .A:141 or .A:146 or .A:162 or .A:163 or .A:164 or .A:165 or .A:186; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.052
CYS22
4.658
GLY23
3.232
ALA24
3.661
CYS25
1.902
TRP26
3.239
GLY62
3.648
ASN63
4.741
LYS64
3.600
ASN67
3.680
GLY68
3.153
GLY69
2.908
|
|||||
| Ligand Name: N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | Ligand Info | |||||
| Structure Description | Cathepsin S complexed with Compound 15 | PDB:2R9M | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [34] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y11 or .Y112 or .Y113 or :3Y11;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:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:137 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | Ligand Info | |||||
| Structure Description | Cathepsin S complexed with Compound 8 | PDB:2R9O | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [35] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y15 or .Y152 or .Y153 or :3Y15;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:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:137 or .A:140 or .A:141 or .A:146 or .A:162 or .A:163 or .A:164 or .A:165 or .A:186 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
2.939
CYS22
4.532
GLY23
3.160
ALA24
3.440
CYS25
1.905
TRP26
3.178
GLY62
3.591
ASN63
4.677
LYS64
3.516
ASN67
3.462
GLY68
3.257
GLY69
2.928
|
|||||
| Ligand Name: N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide | Ligand Info | |||||
| Structure Description | Cathepsin S complexed with Compound 26 | PDB:2R9N | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [36] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Y14 or .Y142 or .Y143 or :3Y14;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:62 or .A:63 or .A:64 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:137 or .A:140 or .A:141 or .A:146 or .A:162 or .A:163 or .A:164 or .A:165 or .A:186 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.029
CYS22
4.636
GLY23
3.249
ALA24
3.614
CYS25
1.927
TRP26
3.376
GLY62
3.767
ASN63
4.848
LYS64
3.546
ASN67
3.363
GLY68
3.272
GLY69
3.040
|
|||||
| Ligand Name: 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol | Ligand Info | |||||
| Structure Description | Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements | PDB:3IEJ | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | Yes | [37] |
| PDB Sequence |
AALPDSVDWR
8 EKGCVTEVKY18 QGSCGASWAF28 SAVGALEAQL38 KLKTGKLVSL48 SAQNLVDCST 58 EKYGNKGCNG68 GFMTTAFQYI78 IDNKGIDSDA88 SYPYKAMDQK98 CQYDSKYRAA 108 TCSKYTELPY118 GREDVLKEAV128 ANKGPVSVGV138 DARHPSFFLY148 RSGVYYEPSC 158 TQNVNHGVLV168 VGYGDLNGKE178 YWLVKNSWGH188 NFGEEGYIRM198 ARNKGNHCGI 208 ASFPSYPEIL218 Q
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .599 or .5992 or .5993 or :3599;style chemicals stick;color identity;select .A:23 or .A:25 or .A:26 or .A:61 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:118 or .A:136 or .A:137 or .A:160 or .A:161 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY23
3.660
SER25
3.774
TRP26
3.910
TYR61
4.603
CYS66
3.922
ASN67
3.634
GLY68
3.398
GLY69
3.854
PHE70
3.392
MET71
3.438
THR72
4.993
|
|||||
| Ligand Name: 2,5,8,11,14,17-Hexaoxanonadecan-19-ol | Ligand Info | |||||
| Structure Description | Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor. | PDB:2H7J | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [38] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGACWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P15 or .P152 or .P153 or :3P15;style chemicals stick;color identity;select .A:70 or .A:162 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(2S)-3-methyl-2-[1-[(E)-2-oxohept-5-en-3-yl]triazol-4-yl]butan-2-yl]benzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor. | PDB:2H7J | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [38] |
| PDB Sequence |
ILPDSVDWRE
9 KGCVTEVKYQ19 GSCGACWAFS29 AVGALEAQLK39 LKTGKLVSLS49 AQNLVDCSTE 59 KYGNKGCNGG69 FMTTAFQYII79 DNKGIDSDAS89 YPYKAMDQKC99 QYDSKYRAAT 109 CSKYTELPYG119 REDVLKEAVA129 NKGPVSVGVD139 ARHPSFFLYR149 SGVYYEPSCT 159 QNVNHGVLVV169 GYGDLNGKEY179 WLVKNSWGHN189 FGEEGYIRMA199 RNKGNHCGIA 209 SFPSYPEI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H7J or .H7J2 or .H7J3 or :3H7J;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:62 or .A:63 or .A:64 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:137 or .A:162 or .A:163 or .A:164 or .A:165; color #00ffc7; 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: Heptacosaethylene glycol monomethyl ether | Ligand Info | |||||
| Structure Description | The structure of cathepsin S with a novel 2-arylphenoxyacetaldehyde inhibitor derived by the Substrate Activity Screening (SAS) method | PDB:2OP3 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
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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 .PEU or .PEU2 or .PEU3 or :3PEU;style chemicals stick;color identity;select .A:62 or .A:68 or .A:69 or .A:70 or .A:162 or .A:211; 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-[(1R)-1-[(Benzylsulfonyl)methyl]-2-{[(1S)-1-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}ethyl]amino}-2-oxoethyl]morpholine-4-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Cathepsin S in complex with a Zinc mediated non-covalent arylaminoethyl amide | PDB:2HH5 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [39] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
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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 .GNQ or .GNQ2 or .GNQ3 or :3GNQ;style chemicals stick;color identity;select .B:23 or .B:25 or .B:26 or .B:62 or .B:63 or .B:64 or .B:66 or .B:67 or .B:68 or .B:69 or .B:70 or .B:71 or .B:136 or .B:137 or .B:140 or .B:141 or .B:142 or .B:143 or .B:145 or .B:146 or .B:162 or .B:163 or .B:164 or .B:165 or .B:186 or .B:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY23
3.805
CYS25
3.568
TRP26
3.374
GLY62
3.426
ASN63
4.658
LYS64
2.947
CYS66
4.889
ASN67
3.560
GLY68
3.024
GLY69
2.863
PHE70
3.474
MET71
3.836
VAL136
4.918
|
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| Ligand Name: N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide | Ligand Info | |||||
| Structure Description | Cathepsin S in complex with non-covalent 2-(Benzoxazol-2-ylamino)-acetamide | PDB:2F1G | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [40] |
| PDB Sequence |
NRILPDSVDW
7 REKGCVTEVK17 YQGSCGACWA27 FSAVGALEAQ37 LKLKTGKLVS47 LSAQNLVDCS 57 TEKYGNKGCN67 GGFMTTAFQY77 IIDNKGIDSD87 ASYPYKAMDQ97 KCQYDSKYRA 107 ATCSKYTELP117 YGREDVLKEA127 VANKGPVSVG137 VDARHPSFFL147 YRSGVYYEPS 157 CTQNVNHGVL167 VVGYGDLNGK177 EYWLVKNSWG187 HNFGEEGYIR197 MARNKGNHCG 207 IASFPSYPEI217
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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 .GNF or .GNF2 or .GNF3 or :3GNF;style chemicals stick;color identity;select .A:19 or .A:23 or .A:24 or .A:25 or .A:26 or .A:62 or .A:63 or .A:64 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:136 or .A:137 or .A:162 or .A:163 or .A:164 or .A:165 or .A:186 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.000
GLY23
3.509
ALA24
4.895
CYS25
3.692
TRP26
3.565
GLY62
3.257
ASN63
4.763
LYS64
2.844
CYS66
4.908
ASN67
3.898
GLY68
3.280
|
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| Ligand Name: 2-Chloro-N-[(1s)-1-Formylpropyl]-3-(Trifluoromethyl)benzamide | Ligand Info | |||||
| Structure Description | Cathepsin S in complex with a covalent inhibitor with an aldehyde warhead | PDB:3OVX | ||||
| Method | X-ray diffraction | Resolution | 1.49 Å | Mutation | No | [41] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
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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 .O64 or .O642 or .O643 or :3O64;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:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:136 or .A:137 or .A:138 or .A:162 or .A:163 or .A:164 or .A:165; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine | Ligand Info | |||||
| Structure Description | 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important | PDB:3N3G | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [42] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
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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 .935 or .9352 or .9353 or :3935;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:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:136 or .A:137 or .A:138 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-{4-[3-(4-Methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile | Ligand Info | |||||
| Structure Description | 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important | PDB:3N3G | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [42] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
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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 .93N or .93N2 or .93N3 or :393N;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:146 or .A:147 or .A:148 or .A:149 or .A:185 or .A:186 or .A:187 or .A:189 or .A:190; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Morpholine-4-carboxylic acid [1-(2-benzylsulfanyl-1-formyl-ethylcarbamoyl)-2-phenyl-ethyl]-amide | Ligand Info | |||||
| Structure Description | Crystal structures of Cathepsin S inhibitor complexes | PDB:1NQC | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [43] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVTLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
|
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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 .C4P or .C4P2 or .C4P3 or :3C4P;style chemicals stick;color identity;select .A:19 or .A:21 or .A:22 or .A:23 or .A:24 or .A:25 or .A:26 or .A:62 or .A:63 or .A:64 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:137 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
2.978
SER21
3.590
CYS22
4.211
GLY23
3.374
ALA24
3.724
CYS25
1.654
TRP26
3.194
GLY62
3.667
ASN63
4.789
LYS64
3.486
CYS66
3.343
|
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| Ligand Name: (E)-1-(1-Methyl-6-{4-[3-(4-Methylpiperazin-1-Yl)propoxy]-3-(Trifluoromethyl)phenyl}-1h-Imidazo[4,5-C]pyridin-4-Yl)methanimine | Ligand Info | |||||
| Structure Description | 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors | PDB:3N4C | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [44] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
|
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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 .EF3 or .EF32 or .EF33 or :3EF3;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:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:72 or .A:136 or .A:137 or .A:138 or .A:162 or .A:163 or .A:164 or .A:165 or .A:211; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
3.286
CYS22
4.972
GLY23
3.290
ALA24
3.776
CYS25
1.769
TRP26
4.203
CYS66
4.379
ASN67
3.561
GLY68
3.800
GLY69
3.452
PHE70
3.594
|
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| Ligand Name: N~2~-(Morpholin-4-Ylcarbonyl)-N-[(3s)-1-Phenyl-5-(Phenylsulfonyl)pentan-3-Yl]-L-Leucinamide | Ligand Info | |||||
| Structure Description | Crystal structures of Cathepsin S inhibitor complexes | PDB:1NPZ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [43] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVTLSA50 QNLVDCSTEK 60 YGNKGCNGGF70 MTTAFQYIID80 NKGIDSDASY90 PYKAMDQKCQ100 YDSKYRAATC 110 SKYTELPYGR120 EDVLKEAVAN130 KGPVSVGVDA140 RHPSFFLYRS150 GVYYEPSCTQ 160 NVNHGVLVVG170 YGDLNGKEYW180 LVKNSWGHNF190 GEEGYIRMAR200 NKGNHCGIAS 210 FPSYPEI
|
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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 .C1P or .C1P2 or .C1P3 or :3C1P;style chemicals stick;color identity;select .A:19 or .A:23 or .A:24 or .A:25 or .A:26 or .A:62 or .A:64 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:71 or .A:136 or .A:137 or .A:140 or .A:141 or .A:162 or .A:163 or .A:164 or .A:165 or .A:186 or .A:211; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN19
2.825
GLY23
3.319
ALA24
4.815
CYS25
1.782
TRP26
3.155
GLY62
3.811
LYS64
4.149
CYS66
3.733
ASN67
3.484
GLY68
3.140
GLY69
2.887
PHE70
3.464
|
|||||
| Ligand Name: N-[(2R)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpentan-3-yl]amino]-3-[(3,5-dimethyl-2,5-dihydro-1,2-oxazol-4-yl)methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide | Ligand Info | |||||
| Structure Description | Mutant Human Cathepsin S with irreversible inhibitor CRA-14013 | PDB:2FYE | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [45] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTKK 57C YGNKGCNGGF67 MTTAFQYIID77 NKGIDSDASY86 PYKAMDQKCQ96 YDSAYRAATC 107 RKYTELPYGR117 EDVLKEAVAN127 KGPVSVGVDA136 RHPSFFLYRS146 GVYYEPSCTQ 155 NVNHGVLVVG165 YGDLNGKEYW171 LVKNSWGHNF181 GEKGYIRMAR191 NKGNHCGIAS 204 FPSYPEI
|
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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 .BCQ or .BCQ2 or .BCQ3 or :3BCQ;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:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:132 or .A:133 or .A:136 or .A:137 or .A:142 or .A:157 or .A:158 or .A:159 or .A:160 or .A:177 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN19
3.266
GLY23
3.269
ALA24
4.936
CYS25
1.795
TRP26
3.400
GLY59
3.846
LYS61
3.741
CYS63
3.600
ASN64
3.744
GLY65
3.015
GLY66
2.914
PHE67
3.519
|
|||||
| Ligand Name: N-[(1S)-1-[({(1S)-3-Phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}amino)carbonyl]-3-(phenylsulfonyl)propyl]morpholine-4-carboxamide | Ligand Info | |||||
| Structure Description | Human cathepsin S mutant with vinyl sulfone inhibitor CRA-14009 | PDB:2G6D | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [46] |
| PDB Sequence |
LPDSVDWREK
10 GCVTEVKYQG20 SCGACWAFSA30 VGALEAQLKL40 KTGKLVSLSA50 QNLVDCSTEK 57C YGNKGCNGGF67 MTTAFQYIID77 NKGIDSDASY86 PYKAMDQKCQ96 YDSKYRAATC 107 RKYTELPYGR117 EDVLKEAVAN127 KGPVSVGVDA136 RHPSFFLYRS146 GVYYEPSCTQ 155 NVNHGVLVVG165 YGDLNGKEYW171 LVKNSWGHNF181 GEKGYIRMAR191 NKGNHCGIAS 204 FPSYPEI
|
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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 .MQQ or .MQQ2 or .MQQ3 or :3MQQ;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:61 or .A:63 or .A:64 or .A:65 or .A:66 or .A:67 or .A:68 or .A:132 or .A:133 or .A:134 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
3.211
GLY23
3.319
ALA24
4.903
CYS25
1.789
TRP26
3.290
GLY59
3.807
LYS61
4.367
CYS63
3.685
ASN64
3.668
GLY65
3.012
GLY66
2.820
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Characterization and optimization of selective, nonpeptidic inhibitors of cathepsin S with an unprecedented binding mode. J Med Chem. 2007 May 31;50(11):2693-9. | ||||
| REF 2 | Discovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm. ACS Med Chem Lett. 2014 Aug 27;5(10):1138-42. | ||||
| REF 3 | Human Cathepsin S with Inhibitor CRA-26871 | ||||
| REF 4 | Cathepsin S with nitrile inhibitor | ||||
| REF 5 | Human Cathepsin S with Inhibitor CRA-29728 | ||||
| REF 6 | Human Cathepsin S with CRA-27934, a Nitrile Inhibitor | ||||
| REF 7 | Human Cathepsin S with Inhibitor CRA-27566 | ||||
| REF 8 | Human Cathepsin S with inhibitor CRA-16981 | ||||
| REF 9 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 10 | Diazinones as P2 replacements for pyrazole-based cathepsin S inhibitors. Bioorg Med Chem Lett. 2010 Jul 15;20(14):4060-4. | ||||
| REF 11 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 12 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 13 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 14 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 15 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 16 | Thioether acetamides as P3 binding elements for tetrahydropyrido-pyrazole cathepsin S inhibitors. Bioorg Med Chem Lett. 2010 Apr 1;20(7):2379-82. | ||||
| REF 17 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 18 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 19 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 20 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 21 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 22 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 23 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 24 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 25 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 26 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 27 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 28 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 29 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 30 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 31 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 32 | Crystal structure of human Cathepsin-S with bound ligand | ||||
| REF 33 | Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors. J Med Chem. 2002 Dec 5;45(25):5471-82. | ||||
| REF 34 | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation | ||||
| REF 35 | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation | ||||
| REF 36 | Design and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation | ||||
| REF 37 | Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements. Bioorg Med Chem Lett. 2009 Nov 1;19(21):6131-4. | ||||
| REF 38 | Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method. J Med Chem. 2006 Oct 19;49(21):6298-307. | ||||
| REF 39 | Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers. Bioorg Med Chem Lett. 2006 Oct 1;16(19):5112-7. | ||||
| REF 40 | Synthesis and evaluation of arylaminoethyl amides as noncovalent inhibitors of cathepsin S. Part 3: heterocyclic P3. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1975-80. | ||||
| REF 41 | Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors. Bioorg Med Chem Lett. 2010 Dec 1;20(23):6890-4. | ||||
| REF 42 | 4-(3-Trifluoromethylphenyl)-pyrimidine-2-carbonitrile as cathepsin S inhibitors: N3, not N1 is critically important. Bioorg Med Chem Lett. 2010 Aug 1;20(15):4507-10. | ||||
| REF 43 | Specificity determinants of human cathepsin s revealed by crystal structures of complexes. Biochemistry. 2003 Mar 25;42(11):3203-13. | ||||
| REF 44 | 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors. Bioorg Med Chem Lett. 2010 Aug 1;20(15):4350-4. | ||||
| REF 45 | Mutant Human Cathepsin S with irreversible inhibitor CRA-14013 | ||||
| REF 46 | Human cathepsin S mutant with vinyl sulfone inhibitor CRA-14009 | ||||
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