Structure of PDB 7ftw Chain A Binding Site BS02

Receptor Information

>7ftw Chain A (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKENPLSQ
FLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISE
KISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHF
QEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQL
KERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTY
FLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD
EF

Ligand information

Ligand ID

YPL

InChI

InChI=1S/C18H16BrN3O2/c1-22-11-14(10-21-22)13-4-2-3-12(7-13)9-20-18(24)16-8-15(19)5-6-17(16)23/h2-8,10-11,23H,9H2,1H3,(H,20,24)

InChIKey

NPLRYEHCUMHYPR-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)c2cccc(CNC(=O)c3cc(Br)ccc3O)c2
ACDLabs 12.01	Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O)ccc1
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cccc(c2)CNC(=O)c3cc(ccc3O)Br

Formula

C18 H16 Br N3 O2

Name

5-bromo-2-hydroxy-N-{[(3M)-3-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}benzamide

ChEMBL

DrugBank

ZINC

PDB chain

7ftw 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	7ftw Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution	2.208 Å
Binding residue (original residue number in PDB)	R376 L377 S378 F379 Y436 F443 N482 F484
Binding residue (residue number reindexed from 1)	R206 L207 S208 F209 Y266 F273 N312 F314
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

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

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