Structure of PDB 7ms6 Chain A Binding Site BS01

Receptor Information
>7ms6 Chain A (length=111) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRQVSKHAFSLKQLDNPARIPPCGWKCSKCDMRENLWLNLTDGSILCGRR
YFDGSGGNNHAVEHYRETGYPLAVKLGTITPDGADVYSYDEDDMVLDPSL
AEHLSHFGIDM
Ligand information
Ligand IDZPV
InChIInChI=1S/C20H21FN2O5S/c21-18-12-16(6-7-17(18)20(26)22-13-19(24)25)29(27,28)23-10-8-15(9-11-23)14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,22,26)(H,24,25)
InChIKeyIOUTWRYTULEKGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccc(C(=O)NCC(=O)O)c(F)c1)N1CCC(CC1)c1ccccc1
CACTVS 3.385OC(=O)CNC(=O)c1ccc(cc1F)[S](=O)(=O)N2CCC(CC2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CCN(CC2)S(=O)(=O)c3ccc(c(c3)F)C(=O)NCC(=O)O
FormulaC20 H21 F N2 O5 S
NameN-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine
ChEMBLCHEMBL5271929
DrugBank
ZINC
PDB chain7ms6 Chain A Residue 301 [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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PDB7ms6 Structure-Activity Relationship of USP5 Inhibitors.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		W209 G220 R221 Y223 D225 Y259 Y261 M266
Binding residue
(residue number reindexed from 1)		W37 G48 R49 Y51 D53 Y87 Y89 M94
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:7ms6, PDBe:7ms6, PDBj:7ms6
PDBsum7ms6
PubMed34648286
UniProtP45974|UBP5_HUMAN Ubiquitin carboxyl-terminal hydrolase 5 (Gene Name=USP5)

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