Structure of PDB 7fuf Chain A Binding Site BS02

Receptor Information
>7fuf 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
EHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQF
LEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRSPAVTLLISEKIS
VDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKFQ
EETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLK
ERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYF
LQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD
Ligand information
Ligand IDYP8
InChIInChI=1S/C23H20ClN7O/c1-30-10-9-20(28-30)16-7-8-19(24)17(12-16)14-25-22-27-23-26-18(13-21(32)31(23)29-22)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H2,25,26,27,29)
InChIKeySOXDVBYVZVNDNX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1ccc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=C(N4)Cc5ccccc5)Cl
CACTVS 3.385Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(Cc5ccccc5)Nc4n3)c2
ACDLabs 12.01Cn1ccc(n1)c1cc(CNc2nc3NC(=CC(=O)n3n2)Cc2ccccc2)c(Cl)cc1
FormulaC23 H20 Cl N7 O
Name(8S)-5-benzyl-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
ChEMBL
DrugBank
ZINC
PDB chain7fuf Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7fuf Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution1.919 Å
Binding residue
(original residue number in PDB)		R376 L377 F379 S380 Y436 F443 N482 Y483 F484 I485 F488
Binding residue
(residue number reindexed from 1)		R205 L206 F208 S209 Y265 F272 N311 Y312 F313 I314 F317
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:7fuf, PDBe:7fuf, PDBj:7fuf
PDBsum7fuf
PubMed
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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