Structure of PDB 5vdv Chain B Binding Site BS03

Receptor Information
>5vdv 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
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKEN
PLSQFLEGEILSASKMLSKFRKIIKEEINDTDVIMKRKAVTLLISEKISV
DITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKGFQ
EETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLK
ERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYF
LQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD
Ligand information
Ligand ID9BV
InChIInChI=1S/C8H5N5O/c14-7-5-3-1-2-4-6(5)9-8-10-11-12-13(7)8/h1-4,14H
InChIKeyMBODJNHSMUWROS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1n2nnnc2nc3ccccc13
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(n3c(n2)nnn3)O
ACDLabs 12.01c21nc3nnnn3c(c1cccc2)O
FormulaC8 H5 N5 O
Nametetrazolo[5,1-b]quinazolin-9-ol
ChEMBL
DrugBank
ZINC
PDB chain5vdv Chain B Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5vdv The catalytic mechanism of cyclic GMP-AMP synthase (cGAS) and implications for innate immunity and inhibition.
Resolution2.998 Å
Binding residue
(original residue number in PDB)		R423 Y510
Binding residue
(residue number reindexed from 1)		R252 Y339
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.86: cyclic GMP-AMP synthase.
External links
PDB RCSB:5vdv, PDBe:5vdv, PDBj:5vdv
PDBsum5vdv
PubMed28940468
UniProtQ8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)

[Back to BioLiP]