Structure of PDB 6xq1 Chain A Binding Site BS01

Receptor Information

>6xq1 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

V74

InChI

InChI=1S/C30H23NO6/c32-29(33)21-11-13-23(14-12-21)37-24-8-4-6-20(16-24)18-36-17-19-5-3-7-22(15-19)27-25-9-1-2-10-26(25)31-28(27)30(34)35/h1-16,31H,17-18H2,(H,32,33)(H,34,35)

InChIKey

LURNKRQADJFMRR-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	OC(=O)c1[nH]c2ccccc2c1c3cccc(COCc4cccc(Oc5ccc(cc5)C(O)=O)c4)c3
ACDLabs 12.01	c1cc(cc(c1)Oc2ccc(C(O)=O)cc2)COCc5cc(c4c3c(cccc3)nc4C(O)=O)ccc5
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c([nH]2)C(=O)O)c3cccc(c3)COCc4cccc(c4)Oc5ccc(cc5)C(=O)O

Formula

C30 H23 N O6

Name

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

ChEMBL

DrugBank

ZINC

PDB chain

6xq1 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	6xq1 A fragment-based approach to discovery of Receptor for Advanced Glycation End products inhibitors.
Resolution	1.51 Å
Binding residue (original residue number in PDB)	R48 L49 E50 K52 R98 Q100 K110
Binding residue (residue number reindexed from 1)	R29 L30 E31 K33 R79 Q81 K91
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6xq1, PDBe:6xq1, PDBj:6xq1
PDBsum	6xq1
PubMed	34156100
UniProt	Q15109\|RAGE_HUMAN Advanced glycosylation end product-specific receptor (Gene Name=AGER)

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