Structure of PDB 5vsb Chain B Binding Site BS01

Receptor Information
>5vsb Chain B (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVP
LALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNV
ENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGK
KNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLM
RFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHS
GDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHHCTNAY
MLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEK
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 B Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 M407 F409 M410 K420 H456 Y465 Y514
Binding residue
(residue number reindexed from 1)
Y17 D88 Q90 M200 F202 M203 K213 H249 Y258 Y300
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) N11 C16 H257 D274
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

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Molecular Function

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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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