Structure of PDB 5vsb Chain A Binding Site BS01

Receptor Information
>5vsb Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLAL
QRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENK
MKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNI
FESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFM
YDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDN
HGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGCTNAYMLVYI
RESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQK
Ligand information
Ligand ID9QA
InChIInChI=1S/C23H24ClN3O3/c24-18-7-8-19-20(14-18)25-16-27(22(19)29)15-23(30)10-12-26(13-11-23)21(28)9-6-17-4-2-1-3-5-17/h1-5,7-8,14,16,30H,6,9-13,15H2
InChIKeyCITWIBXKKHFDFM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(Cl)ccc4C3=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCC(=O)N2CCC(CC2)(CN3C=Nc4cc(ccc4C3=O)Cl)O
ACDLabs 12.01c1ccc(cc1)CCC(N2CCC(CC2)(CN4C=Nc3cc(Cl)ccc3C4=O)O)=O
FormulaC23 H24 Cl N3 O3
Name7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one
ChEMBLCHEMBL4867215
DrugBank
ZINCZINC000012187083
PDB chain5vsb Chain A Residue 4000 [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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PDB5vsb Structure-Guided Development of a Potent and Selective Non-covalent Active-Site Inhibitor of USP7.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y224 D295 Q297 L406 M407 R408 F409 K420 H456 H461 Y465 Y514
Binding residue
(residue number reindexed from 1)		Y14 D85 Q87 L196 M197 R198 F199 K210 H246 H251 Y255 Y295
Annotation score1
Binding affinityMOAD: Kd=7.614uM
PDBbind-CN: -logKd/Ki=5.12,Kd=7.614uM
Enzymatic activity
Catalytic site (original residue number in PDB) N218 C223 H464 D481
Catalytic site (residue number reindexed from 1) N8 C13 H254 D271
Enzyme Commision number 3.4.19.12: ubiquitinyl hydrolase 1.
Gene Ontology
Molecular Function
GO:0004843 cysteine-type deubiquitinase activity
Biological Process
GO:0016579 protein deubiquitination

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5vsb, PDBe:5vsb, PDBj:5vsb
PDBsum5vsb
PubMed29056421
UniProtQ93009|UBP7_HUMAN Ubiquitin carboxyl-terminal hydrolase 7 (Gene Name=USP7)

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