Structure of PDB 6lrj Chain B Binding Site BS01

Receptor Information

>6lrj Chain B (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GASKLRAVLEKLKLSISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTYE
HVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKNPLSQFLEGEIL
SASKMLSKFRKIIKEEINKRSPAVTLLISISVDITLALESKSSWPASTQE
GLRIQNWLSAKVRKQLRLKPFYLVPKHAKFQEETWRLSFSHIEKEILNNH
GKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKT
AFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNL
FSSNLIDKRSKEFLTKQIEYERNNEFPVF

Ligand information

Ligand ID

EQX

InChI

InChI=1S/C14H14N6O3/c1-8-15-13-9-4-2-3-5-10(9)16-14(20(13)19-8)18-17-11(21)6-7-12(22)23/h2-5H,6-7H2,1H3,(H,16,18)(H,17,21)(H,22,23)

InChIKey

JYHOPYYRJYRCCN-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2c3ccccc3nc(n2n1)NNC(=O)CCC(=O)O
CACTVS 3.385	Cc1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1

Formula

C14 H14 N6 O3

Name

4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid

PDB chain

6lrj Chain B 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	6lrj 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	3.0 Å
Binding residue (original residue number in PDB)	K362 R376 L377 S434 Y436 H437 N482
Binding residue (residue number reindexed from 1)	K176 R186 L187 S244 Y246 H247 N292
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

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

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