Structure of PDB 5v8o Chain A Binding Site BS02

Receptor Information

>5v8o 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
TGSHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLS
QFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRAVTLLISEKIS
VDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKFQ
EETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLK
ERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYF
LQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDE
F

Ligand information

Ligand ID

8ZM

InChI

InChI=1S/C10H7N5O/c16-9-6-8(7-4-2-1-3-5-7)11-10-12-13-14-15(9)10/h1-6,16H

InChIKey

ZEMGYOQXYFNSGE-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	c3(c1nc2n(c(c1)O)nnn2)ccccc3
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2cc(n3c(n2)nnn3)O
CACTVS 3.385	Oc1cc(nc2nnnn12)c3ccccc3

Formula

C10 H7 N5 O

Name

5-phenyltetrazolo[1,5-a]pyrimidin-7-ol

PDB chain

5v8o 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	5v8o Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
Resolution	3.1 Å
Binding residue (original residue number in PDB)	R376 Y436 N482 F488 L490
Binding residue (residue number reindexed from 1)	R205 Y265 N311 F317 L319
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=3.77,Kd=171uM BindingDB: Kd=170000nM,IC50=78000nM

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

PDB	RCSB:5v8o, PDBe:5v8o, PDBj:5v8o
PDBsum	5v8o
PubMed	28934246
UniProt	Q8N884\|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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