Structure of PDB 6lri Chain B Binding Site BS01

Receptor Information
>6lri Chain B (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASKLRAVLEKLKLSRDIAGMVKGVVDHLLLRLKCDSAFRGVGLLNYEHV
KISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKKENPLSQFLEGEIL
SASKMLSKFRKIIKEEINDAVTLLEKISVDITLALESKSSWPASTQEGLR
IQNWLSAKVRKQLRLKPFYLVPKHAQEETWRLSFSHIEKEILNNHGKSKT
CCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHV
CTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNL
IDKRSKEFLTKQIEYERNNEFPVFD
Ligand information
Ligand IDEQR
InChIInChI=1S/C14H12N4O5/c19-11(20)6-5-8-13(23)15-14-17(7-12(21)22)9-3-1-2-4-10(9)18(14)16-8/h1-4H,5-7H2,(H,19,20)(H,21,22)
InChIKeyIBSCUNBMGSFHGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)N(C3=NC(=O)C(=NN23)CCC(=O)O)CC(=O)O
CACTVS 3.385OC(=O)CCC1=NN2c3ccccc3N(CC(O)=O)C2=NC1=O
FormulaC14 H12 N4 O5
Name3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
ChEMBLCHEMBL1410938
DrugBank
ZINCZINC000000033398
PDB chain6lri Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6lri In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R376 S378 Y436 N482 F488
Binding residue
(residue number reindexed from 1)		R181 S183 Y241 N287 F293
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:6lri, PDBe:6lri, PDBj:6lri
PDBsum6lri
PubMed32459092
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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