Structure of PDB 8img Chain B Binding Site BS01

Receptor Information
>8img Chain B (length=343) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLS
YYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRENPLSQFL
EGEILSASKMLSKFRKIIKEEIDIVIMKRKRGSAVTLLISEISVDITLAL
ESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKGFQEETWRL
SFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDK
KHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRT
EKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD
Ligand information
Ligand ID7XZ
InChIInChI=1S/C18H19NO8/c1-10-12-4-3-11(26-2)7-14(12)27-18(25)13(10)5-6-15(20)19(8-16(21)22)9-17(23)24/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyRMQTZPUNTDZXLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2C(=C(CCC(=O)N(CC(O)=O)CC(O)=O)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)OC)CCC(=O)N(CC(=O)O)CC(=O)O
FormulaC18 H19 N O8
Name2-[2-hydroxy-2-oxoethyl-[3-(7-methoxy-4-methyl-2-oxidanylidene-chromen-3-yl)propanoyl]amino]ethanoic acid;
ZINC2104681
ChEMBL
DrugBank
ZINCZINC000002104681
PDB chain8img 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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PDB8img Discovery of novel cGAS inhibitors based on natural flavonoids.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K362 R376 L377 S434 Y436 H437 N482 I485
Binding residue
(residue number reindexed from 1)		K188 R199 L200 S257 Y259 H260 N305 I308
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:8img, PDBe:8img, PDBj:8img
PDBsum8img
PubMed37666112
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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