Structure of PDB 5uqv Chain A Binding Site BS01

Receptor Information
>5uqv Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLA
LQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVEN
KMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKN
IFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRF
MIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVV
YLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHHCTNAYMLVYIRESKL
SEVLQAVTDHDIPQQLVERLQEEKRIEAQ
Ligand information
Ligand ID8JM
InChIInChI=1S/C20H18N4O/c1-2-16-17(13-5-8-18-14(9-13)10-23-24-18)11-22-20(21)19(16)12-3-6-15(25)7-4-12/h3-11,25H,2H2,1H3,(H2,21,22)(H,23,24)
InChIKeyZHYXJQQBKROZDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc4c(c3)cn[nH]4
CACTVS 3.385CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc4[nH]ncc4c3
ACDLabs 12.01c3(ncc(c1cc2c(cc1)nnc2)c(CC)c3c4ccc(cc4)O)N
FormulaC20 H18 N4 O
Name4-[2-amino-4-ethyl-5-(1H-indazol-5-yl)pyridin-3-yl]phenol
ChEMBLCHEMBL4076247
DrugBank
ZINC
PDB chain5uqv 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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PDB5uqv USP7 small-molecule inhibitors interfere with ubiquitin binding.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		Q297 C300 L304 D305 E308 I320 Y348 D349 H403
Binding residue
(residue number reindexed from 1)		Q88 C91 L95 D96 E99 I111 Y139 D140 H194
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.37,IC50=0.43uM
BindingDB: IC50=750nM,EC50=300nM
Enzymatic activity
Catalytic site (original residue number in PDB) N218 C223 H464 D481
Catalytic site (residue number reindexed from 1) N9 C14 H247 D264
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:5uqv, PDBe:5uqv, PDBj:5uqv
PDBsum5uqv
PubMed29045385
UniProtQ93009|UBP7_HUMAN Ubiquitin carboxyl-terminal hydrolase 7 (Gene Name=USP7)

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