Structure of PDB 7fug Chain A Binding Site BS02

Receptor Information
>7fug 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]
GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
EHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKENPLSQFLEGE
ILSASKMLSKFRKIIKEEINDIKDTDVIMKRKGSPAVTLLISEKISVDIT
LALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAEETWRLS
FSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKK
HLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTE
KLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDE
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 chain7fug 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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PDB7fug Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution2.106 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)		R198 L199 F201 S202 Y258 F265 N304 Y305 F306 I307 F310
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:7fug, PDBe:7fug, PDBj:7fug
PDBsum7fug
PubMed
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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