Structure of PDB 6nfo Chain A Binding Site BS02

Receptor Information

>6nfo Chain A (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFNPLSQFL
EGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKPAVTLLISEKISVDI
TLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHANGFQEE
TWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKER
FKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQ
CLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD

Ligand information

Ligand ID

KKM

InChI

InChI=1S/C16H16N4O3/c1-10(9-21)18-16(23)12-8-17-20-14(22)7-13(19-15(12)20)11-5-3-2-4-6-11/h2-8,10,21-22H,9H2,1H3,(H,18,23)/t10-/m0/s1

InChIKey

HXHYZXUIKFXLHE-JTQLQIEISA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H](CO)NC(=O)c1cnn2c1nc(cc2O)c3ccccc3
OpenEye OEToolkits 2.0.6	CC(CO)NC(=O)c1cnn2c1nc(cc2O)c3ccccc3
CACTVS 3.385	C[CH](CO)NC(=O)c1cnn2c(O)cc(nc12)c3ccccc3
ACDLabs 12.01	c1ccccc1c3cc(O)n2c(c(cn2)C(NC(CO)C)=O)n3
CACTVS 3.385	C[C@@H](CO)NC(=O)c1cnn2c(O)cc(nc12)c3ccccc3

Formula

C16 H16 N4 O3

Name

7-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

PDB chain

6nfo 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	6nfo Discovery of a high affinity inhibitor of cGAS
Resolution	2.93 Å
Binding residue (original residue number in PDB)	A247 R376 S434 Y436 H437 N482 F488 L490
Binding residue (residue number reindexed from 1)	A87 R203 S261 Y263 H264 N309 F315 L317
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.57,Kd=2.7uM BindingDB: IC50=8100nM,Kd=2700nM

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

PDB	RCSB:6nfo, PDBe:6nfo, PDBj:6nfo
PDBsum	6nfo
PubMed
UniProt	Q8N884\|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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