Structure of PDB 4bpv Chain D Binding Site BS01

Receptor Information
>4bpv Chain D (length=219) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLPDTVDWREKGCVTEVKYQGSCGACWAFSAVGALEGQLKLKTGKLISLS
AQNLVDCSNEEKYGNKGCGGGYMTEAFQYIIDNGGIEADASYPYKAMDEK
CHYNSKNRAATCSRYIQLPFGDEDALKEAVATKGPVSVGIDASHSSFFFY
KSGVYDDPSCTGNVNHGVLVVGYGTLDGKDYWLVKNSWGLNFGDQGYIRM
ARNNKNHCGIASYCSYPEI
Ligand information
Ligand IDOFH
InChIInChI=1S/C23H24ClF6N3O5S/c1-12(22(25,26)27)38-13-2-3-17(15(24)8-13)39(36,37)14-9-16(18(34)32-20(11-31)4-5-20)33(10-14)19(35)21(6-7-21)23(28,29)30/h2-3,8,11-12,14,16,31H,4-7,9-10H2,1H3,(H,32,34)/b31-11+/t12-,14+,16-/m0/s1
InChIKeyFXRUMLCPKBCVCA-YDWYZIHQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)C(F)(F)F)S(=O)(=O)c4ccc(cc4Cl)O[C@@H](C)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(C(F)(F)F)Oc1ccc(c(c1)Cl)S(=O)(=O)C2CC(N(C2)C(=O)C3(CC3)C(F)(F)F)C(=O)NC4(CC4)C=N
CACTVS 3.370C[C@H](Oc1ccc(c(Cl)c1)[S](=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)C(F)(F)F)C(=O)NC4(CC4)C=N)C(F)(F)F
ACDLabs 12.01O=S(=O)(c1ccc(OC(C)C(F)(F)F)cc1Cl)C4CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C3(C(F)(F)F)CC3)C4
CACTVS 3.370C[CH](Oc1ccc(c(Cl)c1)[S](=O)(=O)[CH]2C[CH](N(C2)C(=O)C3(CC3)C(F)(F)F)C(=O)NC4(CC4)C=N)C(F)(F)F
FormulaC23 H24 Cl F6 N3 O5 S
Name(4R)-4-[(2-chloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}phenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-L-prolinamide
ChEMBL
DrugBank
ZINC
PDB chain4bpv Chain D Residue 1341 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4bpv Cathepsin S Nitrile Inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G145 C147 G191 G192 Y193 V285 N286 Y334
Binding residue
(residue number reindexed from 1)		G24 C26 G70 G71 Y72 V164 N165 Y213
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q141 C147 H287 N307
Catalytic site (residue number reindexed from 1) Q20 C26 H166 N186
Enzyme Commision number 3.4.22.27: cathepsin S.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4bpv, PDBe:4bpv, PDBj:4bpv
PDBsum4bpv
PubMed
UniProtO70370|CATS_MOUSE Cathepsin S (Gene Name=Ctss)

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