Structure of PDB 6vn6 Chain B Binding Site BS01

Receptor Information
>6vn6 Chain B (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSV
PLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDN
VENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKG
KKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQL
MRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVH
SGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGCTNAYML
VYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQ
Ligand information
Ligand IDR4J
InChIInChI=1S/C23H23Cl2N3O4S/c24-11-23(31,12-29)19-10-17-21(33-19)15(1-2-27-17)16-9-14(25)7-13-8-18(32-20(13)16)22(30)28-5-3-26-4-6-28/h1-2,7,9-10,18,26,29,31H,3-6,8,11-12H2/t18-,23+/m1/s1
InChIKeyQPYNPPDGRISUAE-JPYJTQIMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4(Cl)cc(c1ccnc2cc(C(CO)(CCl)O)sc12)c3OC(Cc3c4)C(N5CCNCC5)=O
OpenEye OEToolkits 2.0.7c1cnc2cc(sc2c1c3cc(cc4c3OC(C4)C(=O)N5CCNCC5)Cl)C(CO)(CCl)O
OpenEye OEToolkits 2.0.7c1cnc2cc(sc2c1c3cc(cc4c3O[C@H](C4)C(=O)N5CCNCC5)Cl)[C@@](CO)(CCl)O
CACTVS 3.385OC[C@@](O)(CCl)c1sc2c(c1)nccc2c3cc(Cl)cc4C[C@@H](Oc34)C(=O)N5CCNCC5
CACTVS 3.385OC[C](O)(CCl)c1sc2c(c1)nccc2c3cc(Cl)cc4C[CH](Oc34)C(=O)N5CCNCC5
FormulaC23 H23 Cl2 N3 O4 S
Name[(2R)-5-chloro-7-{2-[(2S)-1-chloro-2,3-dihydroxypropan-2-yl]thieno[3,2-b]pyridin-7-yl}-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
ChEMBL
DrugBank
ZINC
PDB chain6vn6 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vn6 Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
Resolution2.99 Å
Binding residue
(original residue number in PDB)
M292 H294 D295 V296 Q297 Q351 Q405 L406 M407 R408 F409 H456 Y465 Y514
Binding residue
(residue number reindexed from 1)
M86 H88 D89 V90 Q91 Q145 Q199 L200 M201 R202 F203 H250 Y259 Y298
Annotation score1
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:6vn6, PDBe:6vn6, PDBj:6vn6
PDBsum6vn6
PubMed32302140
UniProtQ93009|UBP7_HUMAN Ubiquitin carboxyl-terminal hydrolase 7 (Gene Name=USP7)

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