Structure of PDB 6xq3 Chain B Binding Site BS02

Receptor Information

>6xq3 Chain B (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 B Residue 304 [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)	D73 S74 R77 V78 P80 F85 P87
Binding residue (residue number reindexed from 1)	D54 S55 R58 V59 P61 F66 P68
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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