Structure of PDB 7ftt Chain A Binding Site BS02

Receptor Information

>7ftt Chain A (length=343) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNT
GSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKNPLSQFL
EGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRPAVTLLISEKISVD
ITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHEETWRL
SFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDK
KHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRT
EKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD

Ligand information

Ligand ID

YPU

InChI

InChI=1S/C18H15BrFN3O2/c1-23-10-13(9-22-23)11-2-4-16(20)12(6-11)8-21-18(25)15-7-14(19)3-5-17(15)24/h2-7,9-10,24H,8H2,1H3,(H,21,25)

InChIKey

JGBYCTRORHGCLI-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cn1cc(cn1)c2ccc(F)c(CNC(=O)c3cc(Br)ccc3O)c2
ACDLabs 12.01	Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O)c(F)cc1
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2ccc(c(c2)CNC(=O)c3cc(ccc3O)Br)F

Formula

C18 H15 Br F N3 O2

Name

5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide

ChEMBL

DrugBank

ZINC

PDB chain

7ftt Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	7ftt Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution	2.235 Å
Binding residue (original residue number in PDB)	R376 L377 S378 F379 Y436 F443 N482 F488
Binding residue (residue number reindexed from 1)	R199 L200 S201 F202 Y259 F266 N305 F311
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

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

[Back to BioLiP]