Structure of PDB 6xq3 Chain B Binding Site BS01

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 303 [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)	A21 M22 K39 E50 K52 R98 C99 Q100 K110 S111 N112
Binding residue (residue number reindexed from 1)	A2 M3 K20 E31 K33 R79 C80 Q81 K91 S92 N93
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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