Structure of PDB 7fub Chain A Binding Site BS02

Receptor Information

>7fub Chain A (length=361) Species: 9606 (Homo sapiens)

GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKEN
PLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTL
LISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLV
PKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCL
KLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDL
GLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEY
ERNNEFPVFDE

Ligand information

• Ligand ID: YQ3
• InChI: InChI=1S/C21H16ClN3O2/c1-13-2-3-16(18(22)8-13)15-9-17(21(26)27)20-19(10-15)24-12-25(20)11-14-4-6-23-7-5-14/h2-10,12H,11H2,1H3,(H,26,27)
• InChIKey: BLIMBRVIWSATHU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: Cc1ccc(c2cc3ncn(Cc4ccncc4)c3c(c2)C(=O)O)c(Cl)c1
  OpenEye OEToolkits 2.0.7: Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3Cc4ccncc4)C(=O)O
  CACTVS 3.385: Cc1ccc(c(Cl)c1)c2cc3ncn(Cc4ccncc4)c3c(c2)C(O)=O
• Formula: C21 H16 Cl N3 O2
• Name: (5M)-5-(2-chloro-4-methylphenyl)-1-[(pyridin-4-yl)methyl]-1H-benzimidazole-7-carboxylic acid
• PDB chain: 7fub Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fub Crystal Structure of a human cyclic GMP-AMP synthase complex
• Resolution: 1.981 Å
• Binding residue (original residue number in PDB): R376 S378 F379 S380 E383 Y436 T440 F443 Y483 F484
• Binding residue (residue number reindexed from 1): R216 S218 F219 S220 E223 Y276 T280 F283 Y323 F324
• Annotation score: 1

Enzymatic activity

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

External links

• PDB: RCSB:7fub, PDBe:7fub, PDBj:7fub
• PDBsum: 7fub
• UniProt: Q8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)