Structure of PDB 5xze Chain A Binding Site BS04

Receptor Information

>5xze Chain A (length=357) Species: 10090 (Mus musculus)

KLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQKRESEFKGVEQLNTG
SYYEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFKRIPRGNPL
SHFLEGEVLSATKMLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTLLI
RNPEEISVDIILALESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFYLV
PKNAKDGNSFQGETWRLSFSHTEKYILNNHGIEKTCCESSGAKCCRKECL
KLMKYLLEQLKKEFQELDAFCSYHVKTAIFHMWTQDPQDSQWDPRNLSSC
FDKLLAFFLECLRTEKLDHYFIPKFNLFSQELIDRKSKEFLSKKIEYERN
NGFPIFD

Ligand information

• Ligand ID: AE7
• InChI: InChI=1S/C19H15N3O3S/c1-10-15(16-11-6-2-3-7-12(11)18(24)25-16)17(23)22(21-10)19-20-13-8-4-5-9-14(13)26-19/h2-9,16,20,23,26H,1H3/t16-/m1/s1
• InChIKey: LVLUTBWXLVGTPI-MRXNPFEDSA-N
• SMILES:
  CACTVS 3.385: Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)C4=[SH]c5ccccc5N4
  ACDLabs 12.01: n2c1ccccc1sc2n3c(O)c(c(n3)C)C4OC(=O)c5c4cccc5
  OpenEye OEToolkits 2.0.6: Cc1c(c(n(n1)C2=Sc3ccccc3N2)O)C4c5ccccc5C(=O)O4
  OpenEye OEToolkits 2.0.6: Cc1c(c(n(n1)C2=Sc3ccccc3N2)O)[C@H]4c5ccccc5C(=O)O4
  CACTVS 3.385: Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)C4=[SH]c5ccccc5N4
• Formula: C19 H15 N3 O3 S
• Name: (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
• PDB chain: 5xze Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5xze Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice.
• Resolution: 2.177 Å
• Binding residue (original residue number in PDB): R364 L365 C419 H422 H467
• Binding residue (residue number reindexed from 1): R216 L217 C271 H274 H319
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.86: cyclic GMP-AMP synthase.

External links

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