Structure of PDB 7fuj Chain A Binding Site BS05

Receptor Information

>7fuj Chain A (length=359) Species: 9606 (Homo sapiens)

ASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNT
GSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENP
LSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLL
ISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVP
KHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLK
LMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLG
LCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYE
RNNEFPVFD

Ligand information

• Ligand ID: YR6
• InChI: InChI=1S/C19H14FN5O5S/c1-10-14(8-23-30-10)17(26)13(7-21)18(27)25-19-22-9-15(31(2,28)29)16(24-19)11-4-3-5-12(20)6-11/h3-6,8-9,26H,1-2H3,(H,22,24,25,27)/b17-13-
• InChIKey: KHDIFRJVCJOWNQ-LGMDPLHJSA-N
• SMILES:
  ACDLabs 12.01: Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1nc(c2cccc(F)c2)c(cn1)S(C)(=O)=O
  OpenEye OEToolkits 2.0.7: Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(=O)(=O)C)/O
  CACTVS 3.385: Cc1oncc1C(O)=C(C#N)C(=O)Nc2ncc(c(n2)c3cccc(F)c3)[S](C)(=O)=O
  OpenEye OEToolkits 2.0.7: Cc1c(cno1)C(=C(C#N)C(=O)Nc2ncc(c(n2)c3cccc(c3)F)S(=O)(=O)C)O
  CACTVS 3.385: Cc1oncc1\C(O)=C(/C#N)C(=O)Nc2ncc(c(n2)c3cccc(F)c3)[S](C)(=O)=O
• Formula: C19 H14 F N5 O5 S
• Name: (2Z)-2-cyano-N-[(4P)-4-(3-fluorophenyl)-5-(methanesulfonyl)pyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
• PDB chain: 7fuj Chain A Residue 606

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fuj Crystal Structure of a human cyclic GMP-AMP synthase complex
• Resolution: 1.79 Å
• Binding residue (original residue number in PDB): T211 V228 G304 P306 D319 T321 K362 R376 S378 S380
• Binding residue (residue number reindexed from 1): T50 V67 G143 P145 D158 T160 K201 R215 S217 S219
• Annotation score: 1

Enzymatic activity

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

External links

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