Structure of PDB 6lrk Chain A Binding Site BS01

Receptor Information

>6lrk Chain A (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

APGASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGL
LNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPL
SQFLEGEILSASKMLSKFRKIIKEEINDTDVIMKRKRGGSPAVTLLISEK
ISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAK
GFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLE
QLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCV
TYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPV
FD

Ligand information

Ligand ID

ER6

InChI

InChI=1S/C17H17N3O2/c21-17(22)12-5-3-9-19(11-12)16-15-8-4-10-20(15)14-7-2-1-6-13(14)18-16/h1-2,4,6-8,10,12H,3,5,9,11H2,(H,21,22)/t12-/m1/s1

InChIKey

IJWLQMUBOJDFNL-GFCCVEGCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(c3n2ccc3)N4CCC[C@H](C4)C(=O)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc(c3n2ccc3)N4CCCC(C4)C(=O)O
CACTVS 3.385	OC(=O)[CH]1CCCN(C1)c2nc3ccccc3n4cccc24
CACTVS 3.385	OC(=O)[C@@H]1CCCN(C1)c2nc3ccccc3n4cccc24

Formula

C17 H17 N3 O2

Name

(3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid

PDB chain

6lrk Chain A Residue 601 [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	6lrk In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
Resolution	2.25 Å
Binding residue (original residue number in PDB)	R376 Y436 N482 F488
Binding residue (residue number reindexed from 1)	R208 Y268 N314 F320
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

PDB	RCSB:6lrk, PDBe:6lrk, PDBj:6lrk
PDBsum	6lrk
PubMed	32459092
UniProt	Q8N884\|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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