Structure of PDB 5whc Chain B Binding Site BS01

Receptor Information
>5whc Chain B (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPL
ALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVE
NKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKK
NIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMR
FMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSG
DNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHCTNAYML
VYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQK
Ligand information
Ligand IDAJJ
InChIInChI=1S/C14H17N3O2/c1-17-8-6-10(7-9-17)13-15-14(19-16-13)11-2-4-12(18)5-3-11/h2-5,10,18H,6-9H2,1H3
InChIKeyBGJREFNVLIBEOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCC(CC1)c2nc(on2)c3ccc(cc3)O
ACDLabs 12.01C1CN(C)CCC1c2noc(n2)c3ccc(cc3)O
CACTVS 3.385CN1CCC(CC1)c2noc(n2)c3ccc(O)cc3
FormulaC14 H17 N3 O2
Name4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol
ChEMBLCHEMBL4069137
DrugBank
ZINC
PDB chain5whc Chain B 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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PDB5whc Discovery of Small-Molecule Inhibitors of Ubiquitin Specific Protease 7 (USP7) Using Integrated NMR and in Silico Techniques.
Resolution2.548 Å
Binding residue
(original residue number in PDB)		C300 R301 L304 D305 Y348 D349 H403
Binding residue
(residue number reindexed from 1)		C92 R93 L96 D97 Y140 D141 H195
Annotation score1
Binding affinityBindingDB: IC50=79200nM,Kd=12000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5whc, PDBe:5whc, PDBj:5whc
PDBsum5whc
PubMed29166018
UniProtQ93009|UBP7_HUMAN Ubiquitin carboxyl-terminal hydrolase 7 (Gene Name=USP7)

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