Structure of PDB 5vdv Chain A Binding Site BS02

Receptor Information

>5vdv Chain A (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKEN
PLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRAVTLLISE
KISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHA
KEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMK
YLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCF
DNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNN
EFPVFDE

Ligand information

Ligand ID

9BV

InChI

InChI=1S/C8H5N5O/c14-7-5-3-1-2-4-6(5)9-8-10-11-12-13(7)8/h1-4,14H

InChIKey

MBODJNHSMUWROS-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Oc1n2nnnc2nc3ccccc13
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c(n3c(n2)nnn3)O
ACDLabs 12.01	c21nc3nnnn3c(c1cccc2)O

Formula

C8 H5 N5 O

Name

tetrazolo[5,1-b]quinazolin-9-ol

ChEMBL

DrugBank

ZINC

PDB chain

5vdv 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	5vdv The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.
Resolution	2.998 Å
Binding residue (original residue number in PDB)	R376 Y436 H437
Binding residue (residue number reindexed from 1)	R212 Y272 H273
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=3.70,Kd~200uM

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

PDB	RCSB:5vdv, PDBe:5vdv, PDBj:5vdv
PDBsum	5vdv
PubMed	28940468
UniProt	Q8N884\|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

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