Structure of PDB 5v8o Chain B Binding Site BS03

Receptor Information

>5v8o Chain B (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQF
LEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEK
ISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHQE
ETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKE
RFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFL
QCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDE

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 B Residue 603 [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)	K506 Q507 Y510
Binding residue (residue number reindexed from 1)	K334 Q335 Y338
Annotation score	1
Binding affinity	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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