Structure of PDB 5vsk Chain A Binding Site BS01

Receptor Information
>5vsk Chain A (length=330) 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
RFMNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGH
YVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHCTNAYMLVYIRES
KLSEVLQAVTDHDIPQQLVERLQEEKRIEA
Ligand information
Ligand ID9HS
InChIInChI=1S/C24H26ClN3O3/c1-17(18-5-3-2-4-6-18)13-22(29)27-11-9-24(31,10-12-27)15-28-16-26-21-14-19(25)7-8-20(21)23(28)30/h2-8,14,16-17,31H,9-13,15H2,1H3/t17-/m0/s1
InChIKeyYRRYGKYWFQIDQT-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(Cl)ccc3C2=O)c4ccccc4
ACDLabs 12.01c1c(ccc2C(=O)N(C=Nc12)CC3(CCN(CC3)C(CC(c4ccccc4)C)=O)O)Cl
OpenEye OEToolkits 2.0.6C[C@@H](CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C2=O)Cl)O)c4ccccc4
OpenEye OEToolkits 2.0.6CC(CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C2=O)Cl)O)c4ccccc4
CACTVS 3.385C[C@@H](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(Cl)ccc3C2=O)c4ccccc4
FormulaC24 H26 Cl N3 O3
Name7-chloro-3-({4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
ChEMBLCHEMBL5285600
DrugBank
ZINC
PDB chain5vsk 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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PDB5vsk Structure-Guided Development of a Potent and Selective Non-covalent Active-Site Inhibitor of USP7.
Resolution3.33 Å
Binding residue
(original residue number in PDB)		Y224 D295 V296 M407 R408 F409 K420 H456 Y465
Binding residue
(residue number reindexed from 1)		Y17 D88 V89 M200 R201 F202 K206 H242 Y251
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.74,Kd=1.838uM
Enzymatic activity
Catalytic site (original residue number in PDB) N218 C223 H464 D481
Catalytic site (residue number reindexed from 1) N11 C16 H250 D267
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:5vsk, PDBe:5vsk, PDBj:5vsk
PDBsum5vsk
PubMed29056421
UniProtQ93009|UBP7_HUMAN Ubiquitin carboxyl-terminal hydrolase 7 (Gene Name=USP7)

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