Structure of PDB 5whc Chain A Binding Site BS01

Receptor Information
>5whc Chain A (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 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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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 D305 Y348 D349 H403
Binding residue
(residue number reindexed from 1)		C92 R93 D97 Y140 D141 H195
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.92,Kd~12uM
BindingDB: 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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