Structure of PDB 5n9r Chain B Binding Site BS01

Receptor Information
>5n9r Chain B (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKS
VPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLD
NVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIK
GKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQ
LMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLV
HSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDL
SVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEA
Ligand information
Ligand ID8RN
InChIInChI=1S/C22H24BrN3O3S/c1-15(16-5-3-2-4-6-16)11-18(27)25-9-7-22(29,8-10-25)13-26-14-24-19-17(23)12-30-20(19)21(26)28/h2-6,12,14-15,29H,7-11,13H2,1H3/t15-/m1/s1
InChIKeyNRRXSEFLOFZNSO-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H](CC(=O)N1CCC(CC1)(CN2C=Nc3c(csc3C2=O)Br)O)c4ccccc4
CACTVS 3.385C[CH](CC(=O)N1CCC(O)(CC1)CN2C=Nc3c(Br)csc3C2=O)c4ccccc4
CACTVS 3.385C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=Nc3c(Br)csc3C2=O)c4ccccc4
OpenEye OEToolkits 2.0.6CC(CC(=O)N1CCC(CC1)(CN2C=Nc3c(csc3C2=O)Br)O)c4ccccc4
FormulaC22 H24 Br N3 O3 S
Name7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
ChEMBLCHEMBL4287739
DrugBank
ZINC
PDB chain5n9r Chain B Residue 1006 [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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PDB5n9r Discovery and characterization of highly potent and selective allosteric USP7 inhibitors.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		Y224 D295 V296 Q297 L406 M407 R408 F409 M410 K420 H456 N460 H461 Y465 Y514
Binding residue
(residue number reindexed from 1)		Y19 D90 V91 Q92 L201 M202 R203 F204 M205 K215 H251 N255 H256 Y260 Y309
Annotation score1
Binding affinityMOAD: Kd=2.6uM
BindingDB: IC50=300nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5n9r, PDBe:5n9r, PDBj:5n9r
PDBsum5n9r
PubMed29200206
UniProtQ93009|UBP7_HUMAN Ubiquitin carboxyl-terminal hydrolase 7 (Gene Name=USP7)

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