Structure of PDB 7ms5 Chain A Binding Site BS02

Receptor Information
>7ms5 Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEVRQVSKHAFSLKQLDNPARIPPCGWKCSKCDMRENLWLNLTDGSILCG
RRYFDGSGGNNHAVEHYRETGYPLAVKLGTITPDGADVYSYDEDDMVLDP
SLAEHLSHFGIDMLK
Ligand information
Ligand IDZOG
InChIInChI=1S/C21H21F2NO5S/c22-18-6-3-16(13-19(18)23)14-9-11-24(12-10-14)30(28,29)17-4-1-15(2-5-17)20(25)7-8-21(26)27/h1-6,13-14H,7-12H2,(H,26,27)
InChIKeyMCLQTWVCUVNNQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)CCC(=O)O)S(=O)(=O)N2CCC(CC2)c3ccc(c(c3)F)F
CACTVS 3.385OC(=O)CCC(=O)c1ccc(cc1)[S](=O)(=O)N2CCC(CC2)c3ccc(F)c(F)c3
ACDLabs 12.01O=S(=O)(c1ccc(cc1)C(=O)CCC(=O)O)N1CCC(CC1)c1ccc(F)c(F)c1
FormulaC21 H21 F2 N O5 S
Name4-{4-[4-(3,4-difluorophenyl)piperidine-1-sulfonyl]phenyl}-4-oxobutanoic acid
ChEMBLCHEMBL5276559
DrugBank
ZINC
PDB chain7ms5 Chain A Residue 302 [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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PDB7ms5 Structure-Activity Relationship of USP5 Inhibitors.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		W209 G220 R221 Y223 Y259 Y261 M266
Binding residue
(residue number reindexed from 1)		W39 G50 R51 Y53 Y89 Y91 M96
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.19.12: ubiquitinyl hydrolase 1.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding

View graph for
Molecular Function
External links
PDB RCSB:7ms5, PDBe:7ms5, PDBj:7ms5
PDBsum7ms5
PubMed34648286
UniProtP45974|UBP5_HUMAN Ubiquitin carboxyl-terminal hydrolase 5 (Gene Name=USP5)

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