Structure of PDB 5uqx Chain A Binding Site BS01

Receptor Information
>5uqx Chain A (length=346) 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
DNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVR
HCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQK
Ligand information
Ligand ID8JP
InChIInChI=1S/C20H20N4O2/c1-3-15-16(13-6-9-17(23-10-13)20(26)22-2)11-24-19(21)18(15)12-4-7-14(25)8-5-12/h4-11,25H,3H2,1-2H3,(H2,21,24)(H,22,26)
InChIKeyUCYSSYGGXOFJKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1c(cnc(N)c1c2ccc(O)cc2)c3ccc(nc3)C(=O)NC
OpenEye OEToolkits 2.0.6CCc1c(cnc(c1c2ccc(cc2)O)N)c3ccc(nc3)C(=O)NC
ACDLabs 12.01c2(c1ccc(C(=O)NC)nc1)cnc(c(c2CC)c3ccc(cc3)O)N
FormulaC20 H20 N4 O2
Name6'-amino-4'-ethyl-5'-(4-hydroxyphenyl)-N-methyl[3,3'-bipyridine]-6-carboxamide
ChEMBLCHEMBL4092976
DrugBank
ZINC
PDB chain5uqx Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5uqx USP7 small-molecule inhibitors interfere with ubiquitin binding.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		Q297 C300 R301 D305 E308 Y348 D349 H403
Binding residue
(residue number reindexed from 1)		Q89 C92 R93 D97 E100 Y140 D141 H195
Annotation score1
Binding affinityMOAD: Kd=246uM
PDBbind-CN: -logKd/Ki=6.21,IC50=0.61uM
BindingDB: IC50=1340nM,EC50=2580nM
Enzymatic activity
Catalytic site (original residue number in PDB) N218 C223 H464 D481
Catalytic site (residue number reindexed from 1) N10 C15 H256 D273
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5uqx, PDBe:5uqx, PDBj:5uqx
PDBsum5uqx
PubMed29045385
UniProtQ93009|UBP7_HUMAN Ubiquitin carboxyl-terminal hydrolase 7 (Gene Name=USP7)

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