Structure of PDB 7ftp Chain A Binding Site BS02

Receptor Information

>7ftp Chain A (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNT
GSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENP
LSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKPAVTLLISEK
ISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHQE
ETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKE
RFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFL
QCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDE

Ligand information

Ligand ID

YQ8

InChI

InChI=1S/C19H16ClN3O2/c1-11-8-14-17-15(9-16(24-2)18(14)25-3)21-10-22-19(17)23(11)13-6-4-12(20)5-7-13/h4-10H,1-3H3

InChIKey

JOBFAFOYRWCTPD-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1cc2ncnc3N(C(=Cc(c1OC)c23)C)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7	CC1=Cc2c3c(cc(c2OC)OC)ncnc3N1c4ccc(cc4)Cl
ACDLabs 12.01	Clc1ccc(cc1)N1C(C)=Cc2c(OC)c(cc3ncnc1c32)OC

Formula

C19 H16 Cl N3 O2

Name

4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4H-pyrido[2,3,4-de]quinazoline

ChEMBL

DrugBank

ZINC

PDB chain

7ftp 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	7ftp Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution	2.48 Å
Binding residue (original residue number in PDB)	R376 K432 S434 Y436 H437 N482 F488 L490
Binding residue (residue number reindexed from 1)	R204 K260 S262 Y264 H265 N310 F316 L318
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

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

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