Structure of PDB 4p6g Chain C Binding Site BS01

Receptor Information
>4p6g Chain C (length=218) 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
NKGNHCGIASFPSYPEIE
Ligand information
Ligand ID2FZ
InChIInChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1
InChIKeyNDEBZCZEAVMSQF-GOTSBHOMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1)C(=O)NC4c5cc(N2CCN(CC2)C3COC3)ccc5OCC4OC(=O)NC
OpenEye OEToolkits 1.9.2CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c3ccc(cc3)F)N4CCN(CC4)C5COC5
OpenEye OEToolkits 1.9.2CNC(=O)OC1COc2ccc(cc2C1NC(=O)c3ccc(cc3)F)N4CCN(CC4)C5COC5
CACTVS 3.385CNC(=O)O[CH]1COc2ccc(cc2[CH]1NC(=O)c3ccc(F)cc3)N4CCN(CC4)C5COC5
CACTVS 3.385CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c3ccc(F)cc3)N4CCN(CC4)C5COC5
FormulaC25 H29 F N4 O5
Name(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate
ChEMBLCHEMBL3342553
DrugBank
ZINCZINC000095641919
PDB chain4p6g Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p6g Discovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		C25 K64 G68 G69 F70 M71 V162 N163 H164 G165 F211
Binding residue
(residue number reindexed from 1)		C25 K64 G68 G69 F70 M71 V162 N163 H164 G165 F211
Annotation score1
Binding affinityMOAD: ic50=7.7nM
BindingDB: IC50=7.7nM
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:4p6g, PDBe:4p6g, PDBj:4p6g
PDBsum4p6g
PubMed25313327
UniProtP25774|CATS_HUMAN Cathepsin S (Gene Name=CTSS)

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