Structure of PDB 3ovx Chain A Binding Site BS01

Receptor Information
>3ovx Chain A (length=217) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSA
QNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQ
YDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRS
GVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMAR
NKGNHCGIASFPSYPEI
Ligand information
Ligand IDO64
InChIInChI=1S/C12H11ClF3NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)/t7-/m0/s1
InChIKeyNPWUKONGKBALPD-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F
CACTVS 3.370CC[C@H](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
ACDLabs 12.01FC(F)(F)c1cccc(C(=O)NC(C=O)CC)c1Cl
CACTVS 3.370CC[CH](NC(=O)c1cccc(c1Cl)C(F)(F)F)C=O
OpenEye OEToolkits 1.7.0CC[C@@H](C=O)NC(=O)c1cccc(c1Cl)C(F)(F)F
FormulaC12 H11 Cl F3 N O2
Name2-chloro-N-[(1S)-1-formylpropyl]-3-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINCZINC000058639000
PDB chain3ovx Chain A Residue 218 [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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PDB3ovx Trifluoromethylphenyl as P2 for ketoamide-based cathepsin S inhibitors.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		G23 C25 W26 G68 G69 V162 N163 G165
Binding residue
(residue number reindexed from 1)		G23 C25 W26 G68 G69 V162 N163 G165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.51,IC50=31nM
BindingDB: IC50=31nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q19 C25 H164 N184
Catalytic site (residue number reindexed from 1) Q19 C25 H164 N184
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:3ovx, PDBe:3ovx, PDBj:3ovx
PDBsum3ovx
PubMed21030256
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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