Structure of PDB 7nd1 Chain A Binding Site BS03

Receptor Information
>7nd1 Chain A (length=100) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TWELSLYELQRTPQEAITDGLEIVVSPRSLHSELMCPICLDMLKNTMTTK
ECLHRFCADCIITALRSGNKECPTCRKKLVSKRSLRPDPNFDALISKIYP
Ligand information
Ligand IDU9E
InChIInChI=1S/C21H17ClN2O2/c1-2-12-18(15-6-3-4-8-16(15)22)20(21(25)26)24-19(12)14-7-5-9-17-13(14)10-11-23-17/h3-11,23-24H,2H2,1H3,(H,25,26)
InChIKeyDUINDISWGSUWAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1c([nH]c(C(O)=O)c1c2ccccc2Cl)c3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.7CCc1c(c([nH]c1c2cccc3c2cc[nH]3)C(=O)O)c4ccccc4Cl
FormulaC21 H17 Cl N2 O2
Name3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid
ChEMBLCHEMBL5094126
DrugBank
ZINC
PDB chain7nd1 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nd1 Small-molecule inhibitors targeting Polycomb repressive complex 1 RING domain.
ResolutionN/A
Binding residue
(original residue number in PDB)		M62 L80 L94 S96 K97 L100
Binding residue
(residue number reindexed from 1)		M47 L65 L79 S81 K82 L85
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.27: RING-type E3 ubiquitin transferase.
Gene Ontology
Cellular Component
GO:0000151 ubiquitin ligase complex

View graph for
Cellular Component
External links
PDB RCSB:7nd1, PDBe:7nd1, PDBj:7nd1
PDBsum7nd1
PubMed34155404
UniProtQ99496|RING2_HUMAN E3 ubiquitin-protein ligase RING2 (Gene Name=RNF2)

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