Structure of PDB 6nfg Chain B Binding Site BS02

Receptor Information
>6nfg Chain B (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKKENPLS
QFLEGEILSASKMLSKFRKIIKEEINDTDVIMKRKAVTLLISEKISVDIT
LALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKGFQEET
WRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERF
KDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQC
LRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD
Ligand information
Ligand IDKKP
InChIInChI=1S/C14H12N4O2/c1-15-14(20)10-8-16-18-12(19)7-11(17-13(10)18)9-5-3-2-4-6-9/h2-8,19H,1H3,(H,15,20)
InChIKeyRUSORFYZKCLNDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CNC(=O)c1cnn2c1nc(cc2O)c3ccccc3
ACDLabs 12.01c3c(c2cc(O)n1c(c(cn1)C(NC)=O)n2)cccc3
CACTVS 3.385CNC(=O)c1cnn2c(O)cc(nc12)c3ccccc3
FormulaC14 H12 N4 O2
Name7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL4085628
DrugBank
ZINC
PDB chain6nfg Chain B 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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PDB6nfg Discovery of a high affinity inhibitor of cGAS
Resolution2.76 Å
Binding residue
(original residue number in PDB)		R376 S434 Y436 N482 F488
Binding residue
(residue number reindexed from 1)		R202 S260 Y262 N308 F314
Annotation score1
Binding affinityBindingDB: IC50=69000nM,Kd=78000nM
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:6nfg, PDBe:6nfg, PDBj:6nfg
PDBsum6nfg
PubMed
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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