Structure of PDB 6xq3 Chain A Binding Site BS02

Receptor Information

>6xq3 Chain A (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GAMAQNITARIGEPLVLKCKGAPKKPPQRLEWKLNTGRTEAWKVLSPQGG
GPWDSVARVLPNGSLFLPAVGIQDEGIFRCQAMNRNGKETKSNYRVRVYQ
IPGKPEIVDSASELTAGVPNKVGTCVSEGSYPAGTLSWHLDGKPLVPNEK
GVSVKEQTRRHPETGLFTLQSELMVTPARGGDPRPTFSCSFSPGLPRHRA
LRTAPIQPRVWE

Ligand information

Ligand ID

V6Y

InChI

InChI=1S/C29H21NO6/c31-28(32)19-11-13-21(14-12-19)36-23-8-3-5-18(15-23)17-35-22-7-4-6-20(16-22)26-24-9-1-2-10-25(24)30-27(26)29(33)34/h1-16,30H,17H2,(H,31,32)(H,33,34)

InChIKey

PSBGQCWQSZIAEZ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c([nH]2)C(=O)O)c3cccc(c3)OCc4cccc(c4)Oc5ccc(cc5)C(=O)O
ACDLabs 12.01	c2cc1nc(C(=O)O)c(c1cc2)c3cc(ccc3)OCc4cccc(c4)Oc5ccc(cc5)C(O)=O
CACTVS 3.385	OC(=O)c1[nH]c2ccccc2c1c3cccc(OCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3

Formula

C29 H21 N O6

Name

3-(3-{[3-(4-carboxyphenoxy)phenyl]methoxy}phenyl)-1H-indole-2-carboxylic acid

ChEMBL

DrugBank

ZINC

PDB chain

6xq3 Chain A Residue 306 [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	6xq3 A fragment-based approach to discovery of Receptor for Advanced Glycation End products inhibitors.
Resolution	1.71 Å
Binding residue (original residue number in PDB)	P45 P66 Q67 D73 S74 R77 V78 L79 P80
Binding residue (residue number reindexed from 1)	P26 P47 Q48 D54 S55 R58 V59 L60 P61
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6xq3, PDBe:6xq3, PDBj:6xq3
PDBsum	6xq3
PubMed	34156100
UniProt	Q15109\|RAGE_HUMAN Advanced glycosylation end product-specific receptor (Gene Name=AGER)

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