Structure of PDB 6lrl Chain B Binding Site BS02

Receptor Information

>6lrl Chain B (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GASKLRAVLEKLKLSRDDAAGMVKGVVDHLLLRLKCDSAFRGVGLLNGSY
KISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFSQFLEGEILSASKML
SKFRKIIKEEINDDTDVTLLIKISVDITLALESKSSWPASTQEGLRIQNW
LSAKVRKQLRLKPFYLVPKTWRLSFSHIEKEILNNHGKSKTCCENKEEKC
CRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQ
WDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFL
TKQIEYERNNEFPVFD

Ligand information

Ligand ID

ER9

InChI

InChI=1S/C12H9N7O3/c20-10(15-8-3-1-2-7(4-8)11(21)22)9-16-12(18-17-9)19-5-13-14-6-19/h1-6H,(H,15,20)(H,21,22)(H,16,17,18)

InChIKey

JGTCMCVJBJKSBL-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)NC(=O)c2[nH]c(nn2)n3cnnc3)C(=O)O
CACTVS 3.385	OC(=O)c1cccc(NC(=O)c2[nH]c(nn2)n3cnnc3)c1

Formula

C12 H9 N7 O3

Name

3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid

PDB chain

6lrl Chain B Residue 602 [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	6lrl 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	2.655 Å
Binding residue (original residue number in PDB)	R376 S434 Y436 H437 N482
Binding residue (residue number reindexed from 1)	R172 S230 Y232 H233 N278
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

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

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