Structure of PDB 7fue Chain A Binding Site BS02

Receptor Information

>7fue 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
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKEN
PLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTL
LISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLV
PKEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQ
LKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVT
YFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVF
DE

Ligand information

Ligand ID

YQC

InChI

InChI=1S/C24H22ClN7O/c1-31-12-11-21(29-31)17-8-10-20(25)18(13-17)15-26-23-28-24-27-19(14-22(33)32(24)30-23)9-7-16-5-3-2-4-6-16/h2-6,8,10-14H,7,9,15H2,1H3,(H2,26,27,28,30)

InChIKey

RKWQTJRTEKUTHG-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(CCc5ccccc5)Nc4n3)c2
ACDLabs 12.01	Cn1ccc(n1)c1cc(CNc2nc3NC(=CC(=O)n3n2)CCc2ccccc2)c(Cl)cc1
OpenEye OEToolkits 2.0.7	Cn1ccc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=C(N4)CCc5ccccc5)Cl

Formula

C24 H22 Cl N7 O

Name

(8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

ChEMBL

DrugBank

ZINC

PDB chain

7fue 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	7fue Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution	2.169 Å
Binding residue (original residue number in PDB)	R376 L377 F379 S380 E383 Y436 T440 F443 N482 Y483 F484 I485 F488 L490
Binding residue (residue number reindexed from 1)	R207 L208 F210 S211 E214 Y267 T271 F274 N313 Y314 F315 I316 F319 L321
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

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

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