Structure of PDB 7fud Chain A Binding Site BS02

Receptor Information
>7fud Chain A (length=351) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKPKENPLSQF
LEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEK
ISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAK
FQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQ
LKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVT
YFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVF
D
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 chain7fud 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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PDB7fud Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution2.026 Å
Binding residue
(original residue number in PDB)		A247 K362 R376 L377 F379 S380 E383 Y436 F443 N482 Y483 F484 I485 F488
Binding residue
(residue number reindexed from 1)		A84 K197 R207 L208 F210 S211 E214 Y267 F274 N313 Y314 F315 I316 F319
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:7fud, PDBe:7fud, PDBj:7fud
PDBsum7fud
PubMed
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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