Structure of PDB 7fuq Chain A Binding Site BS02

Receptor Information

>7fuq Chain A (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFNPLSQFL
EGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRGSPAVTLLISEKISVD
ITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAEETWR
LSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKD
KKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLR
TEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDE

Ligand information

Ligand ID

YUF

InChI

InChI=1S/C21H15ClN2O2/c1-13-7-8-16(18(22)9-13)14-10-17(21(25)26)20-19(11-14)23-12-24(20)15-5-3-2-4-6-15/h2-12H,1H3,(H,25,26)

InChIKey

PATJCTSZIAWBSO-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1ccc(c(Cl)c1)c2cc3ncn(c4ccccc4)c3c(c2)C(O)=O
ACDLabs 12.01	Cc1ccc(c2cc3ncn(c3c(c2)C(=O)O)c2ccccc2)c(Cl)c1
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3c4ccccc4)C(=O)O

Formula

C21 H15 Cl N2 O2

Name

(5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid

ChEMBL

DrugBank

ZINC

PDB chain

7fuq Chain A 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	7fuq Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution	1.757 Å
Binding residue (original residue number in PDB)	R376 S378 F379 S380 E383 Y436 T440 F443 Y483 F484
Binding residue (residue number reindexed from 1)	R200 S202 F203 S204 E207 Y260 T264 F267 Y307 F308
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

PDB	RCSB:7fuq, PDBe:7fuq, PDBj:7fuq
PDBsum	7fuq
PubMed
UniProt	Q8N884\|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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