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Receptor Information

>6vn6 Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SKKHTGYVGLKNTCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLA
LQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVEN
KMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKN
IFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRF
MYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGD
NHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGTNAYMLVYIR
ESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKR

Ligand ID

R4J

InChI

InChI=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

InChIKey

QPYNPPDGRISUAE-JPYJTQIMSA-N

SMILES

Software	SMILES
ACDLabs 12.01	c4(Cl)cc(c1ccnc2cc(C(CO)(CCl)O)sc12)c3OC(Cc3c4)C(N5CCNCC5)=O
OpenEye OEToolkits 2.0.7	c1cnc2cc(sc2c1c3cc(cc4c3OC(C4)C(=O)N5CCNCC5)Cl)C(CO)(CCl)O
OpenEye OEToolkits 2.0.7	c1cnc2cc(sc2c1c3cc(cc4c3O[C@H](C4)C(=O)N5CCNCC5)Cl)[C@@](CO)(CCl)O
CACTVS 3.385	OC[C@@](O)(CCl)c1sc2c(c1)nccc2c3cc(Cl)cc4C[C@@H](Oc34)C(=O)N5CCNCC5
CACTVS 3.385	OC[C](O)(CCl)c1sc2c(c1)nccc2c3cc(Cl)cc4C[CH](Oc34)C(=O)N5CCNCC5

Formula

C23 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 chain

6vn6 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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Structure summary

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PDB	6vn6 Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
Resolution	2.99 Å
Binding residue (original residue number in PDB)	M292 H294 D295 V296 Q297 Q351 L406 M407 R408 F409 H456 N460 Y465 Y514
Binding residue (residue number reindexed from 1)	M83 H85 D86 V87 Q88 Q142 L197 M198 R199 F200 H247 N251 Y256 Y294
Annotation score	1

Enzyme Commision number

3.4.19.12: ubiquitinyl hydrolase 1.

	Molecular Function
GO:0004843	cysteine-type deubiquitinase activity

	Biological Process
GO:0016579	protein deubiquitination

PDB	RCSB:6vn6, PDBe:6vn6, PDBj:6vn6
PDBsum	6vn6
PubMed	32302140
UniProt	Q93009\|UBP7_HUMAN Ubiquitin carboxyl-terminal hydrolase 7 (Gene Name=USP7)

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Structure of PDB 6vn6 Chain A Binding Site BS01