Structure of PDB 4bqv Chain B Binding Site BS01

Receptor Information
>4bqv Chain B (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 ID8PW
InChIInChI=1S/C23H25F6N3O5S/c1-20(4-5-20)19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)38(35,36)17-3-2-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h2-3,8,11,14,16,30H,4-7,9-10,12H2,1H3,(H,31,33)/b30-11+/t14-,16+/m1/s1
InChIKeyBQFANXBGQBDGAL-FVTPRLSSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(CC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(CC3)C=N)[S](=O)(=O)c4ccc(OCC(F)(F)F)cc4C(F)(F)F
CACTVS 3.385CC1(CC1)C(=O)N2C[CH](C[CH]2C(=O)NC3(CC3)C=N)[S](=O)(=O)c4ccc(OCC(F)(F)F)cc4C(F)(F)F
OpenEye OEToolkits 1.9.2CC1(CC1)C(=O)N2CC(CC2C(=O)NC3(CC3)C=N)S(=O)(=O)c4ccc(cc4C(F)(F)F)OCC(F)(F)F
OpenEye OEToolkits 1.9.2[H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)C)S(=O)(=O)c4ccc(cc4C(F)(F)F)OCC(F)(F)F
ACDLabs 12.01O=S(=O)(c1ccc(OCC(F)(F)F)cc1C(F)(F)F)C4CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C3(C)CC3)C4
FormulaC23 H25 F6 N3 O5 S
Name(2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain4bqv Chain B Residue 1341 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4bqv Cathepsin S Nitrile Inhibitors
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G145 C147 G191 G192 Y193 G260 V285 N286 H287 Y334
Binding residue
(residue number reindexed from 1)		G24 C26 G70 G71 Y72 G139 V164 N165 H166 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bqv, PDBe:4bqv, PDBj:4bqv
PDBsum4bqv
PubMed
UniProtO70370|CATS_MOUSE Cathepsin S (Gene Name=Ctss)

[Back to BioLiP]