Structure of PDB 7ftu Chain A Binding Site BS05

Receptor Information

>7ftu Chain A (length=355) Species: 9606 (Homo sapiens)

ASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNT
GSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRENPLSQ
FLEGEILSASKMLSKFRKIIKEEINDDTDVIMKRKRGGSPAVTLLISEKI
SVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKE
GNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYL
LEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDN
CVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEF
PVFDE

Ligand information

• Ligand ID: YPD
• InChI: InChI=1S/C20H14ClN3O5S/c1-12-18(11-23-29-12)19(25)17(10-22)20(26)24-14-4-8-16(9-5-14)30(27,28)15-6-2-13(21)3-7-15/h2-9,11,25H,1H3,(H,24,26)/b19-17-
• InChIKey: CRJGEGMPYMIJCM-ZPHPHTNESA-N
• SMILES:
  ACDLabs 12.01: Cc1oncc1C(/O)=C(\C#N)C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1
  CACTVS 3.385: Cc1oncc1C(O)=C(C#N)C(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccc(Cl)cc3
  OpenEye OEToolkits 2.0.7: Cc1c(cno1)C(=C(C#N)C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)Cl)O
  OpenEye OEToolkits 2.0.7: Cc1c(cno1)/C(=C(\C#N)/C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(cc3)Cl)/O
  CACTVS 3.385: Cc1oncc1C(/O)=C(C#N)/C(=O)Nc2ccc(cc2)[S](=O)(=O)c3ccc(Cl)cc3
• Formula: C20 H14 Cl N3 O5 S
• Name: (2Z)-N-[4-(4-chlorobenzene-1-sulfonyl)phenyl]-2-cyano-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide
• PDB chain: 7ftu Chain A Residue 606

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ftu Crystal Structure of a human cyclic GMP-AMP synthase complex
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): T211 D227 V228 R302 S305 P306 D319 T321 R376 S378 F433
• Binding residue (residue number reindexed from 1): T50 D66 V67 R136 S139 P140 D153 T155 R210 S212 F267
• Annotation score: 1

Enzymatic activity

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

External links

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