Structure of PDB 6vn4 Chain A Binding Site BS01

Receptor Information
>6vn4 Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSV
PLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDN
VENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKG
KKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQL
MRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVH
SGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHCTNAY
MLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKR
Ligand information
Ligand IDR4D
InChIInChI=1S/C24H27N3O3/c1-18(15-19-7-3-2-4-8-19)22(28)26-13-11-24(30,12-14-26)16-27-17-25-21-10-6-5-9-20(21)23(27)29/h2-10,17-18,30H,11-16H2,1H3/t18-/m1/s1
InChIKeyBAMWYPCZJUTPAE-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](Cc1ccccc1)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O
CACTVS 3.385C[C@H](Cc1ccccc1)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O
OpenEye OEToolkits 2.0.7C[C@H](Cc1ccccc1)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O)O
ACDLabs 12.01CC(C(=O)N3CCC(O)(CN2C=Nc1c(cccc1)C2=O)CC3)Cc4ccccc4
OpenEye OEToolkits 2.0.7CC(Cc1ccccc1)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O)O
FormulaC24 H27 N3 O3
Name3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
ChEMBL
DrugBank
ZINC
PDB chain6vn4 Chain A Residue 601 [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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PDB6vn4 Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
Resolution2.69 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)		Y18 D89 Q91 L200 M201 R202 F203 K214 H250 H255 Y259 Y300
Annotation score1
Binding affinityBindingDB: IC50=8200nM
Enzymatic activity
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:6vn4, PDBe:6vn4, PDBj:6vn4
PDBsum6vn4
PubMed32302140
UniProtQ93009|UBP7_HUMAN Ubiquitin carboxyl-terminal hydrolase 7 (Gene Name=USP7)

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