Structure of PDB 5xzb Chain A Binding Site BS04

Receptor Information

>5xzb Chain A (length=357) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQKRESEFKGVEQLNTG
SYYEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFKRIPRGNPL
SHFLEGEVLSATKMLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTLLI
RNPEEISVDIILALESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFYLV
PKNAKDGNSFQGETWRLSFSHTEKYILNNHGIEKTCCESSGAKCCRKECL
KLMKYLLEQLKKEFQELDAFCSYHVKTAIFHMWTQDPQDSQWDPRNLSSC
FDKLLAFFLECLRTEKLDHYFIPKFNLFSQELIDRKSKEFLSKKIEYERN
NGFPIFD

Ligand information

Ligand ID

A9Y

InChI

InChI=1S/C19H14N4O3/c1-10-15(16-11-6-2-3-7-12(11)18(25)26-16)17(24)23(22-10)19-20-13-8-4-5-9-14(13)21-19/h2-9,16,24H,1H3,(H,20,21)/t16-/m1/s1

InChIKey

JRMYHMGBFVARON-MRXNPFEDSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)[C@H]4c5ccccc5C(=O)O4
ACDLabs 12.01	c1c2c(ccc1)C(OC2=O)c3c(C)nn(c3O)c5nc4ccccc4n5
CACTVS 3.385	Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccccc5n4
OpenEye OEToolkits 2.0.6	Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)C4c5ccccc5C(=O)O4
CACTVS 3.385	Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)c4[nH]c5ccccc5n4

Formula

C19 H14 N4 O3

Name

(3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one

PDB chain

5xzb Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	5xzb Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice.
Resolution	2.13 Å
Binding residue (original residue number in PDB)	R364 L365 C419 Y421 H467
Binding residue (residue number reindexed from 1)	R216 L217 C271 Y273 H319
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.7.86: cyclic GMP-AMP synthase.

External links

PDB	RCSB:5xzb, PDBe:5xzb, PDBj:5xzb
PDBsum	5xzb
PubMed	28963528
UniProt	Q8C6L5\|CGAS_MOUSE Cyclic GMP-AMP synthase (Gene Name=Cgas)

[Back to BioLiP]