Structure of PDB 7fty Chain A Binding Site BS02

Receptor Information
>7fty 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
PLSQFLEGEILSASKMLSKFRKIIKEEINDIDVIMKRKRGGSPAVTLLIS
EKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKH
AKQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLE
QLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCV
TYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPV
FD
Ligand information
Ligand IDYQZ
InChIInChI=1S/C21H21N5O/c1-2-6-18-13-19(27)26-21(23-18)24-20(25-26)22-14-15-9-11-17(12-10-15)16-7-4-3-5-8-16/h3-5,7-13H,2,6,14H2,1H3,(H2,22,23,24,25)
InChIKeyLHRSTBCKWMKJQO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)c4ccccc4)N1
ACDLabs 12.01O=C1C=C(Nc2nc(nn12)NCc1ccc(cc1)c1ccccc1)CCC
CACTVS 3.385CCCC1=CC(=O)n2nc(NCc3ccc(cc3)c4ccccc4)nc2N1
FormulaC21 H21 N5 O
Name(8R)-2-{[([1,1'-biphenyl]-4-yl)methyl]amino}-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
ChEMBL
DrugBank
ZINC
PDB chain7fty 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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PDB7fty Crystal Structure of a human cyclic GMP-AMP synthase complex
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R376 L377 F379 S380 E383 Y436 F443 N482 F484 F488 L490
Binding residue
(residue number reindexed from 1)		R208 L209 F211 S212 E215 Y268 F275 N314 F316 F320 L322
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:7fty, PDBe:7fty, PDBj:7fty
PDBsum7fty
PubMed
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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