Structure of PDB 6nfg Chain A Binding Site BS02

Receptor Information

>6nfg Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKPLSQFL
EGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRAVTLLISEKISVDI
TLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEFQEE
TWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKER
FKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQ
CLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDE

Ligand information

Ligand ID

KKP

InChI

InChI=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)

InChIKey

RUSORFYZKCLNDR-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CNC(=O)c1cnn2c1nc(cc2O)c3ccccc3
ACDLabs 12.01	c3c(c2cc(O)n1c(c(cn1)C(NC)=O)n2)cccc3
CACTVS 3.385	CNC(=O)c1cnn2c(O)cc(nc12)c3ccccc3

Formula

C14 H12 N4 O2

Name

7-hydroxy-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

PDB chain

6nfg Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6nfg Discovery of a high affinity inhibitor of cGAS
Resolution	2.76 Å
Binding residue (original residue number in PDB)	R376 S434 Y436 N482 F488
Binding residue (residue number reindexed from 1)	R203 S261 Y263 N309 F315
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.11,Kd=78uM BindingDB: 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
PDBsum	6nfg
PubMed
UniProt	Q8N884\|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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