Structure of PDB 7ful Chain A Binding Site BS02

Receptor Information

>7ful Chain A (length=354) Species: 9606 (Homo sapiens)

ASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNT
GSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENP
LSQFLEGEILSASKMLSKFRKIIKEEINDDTDVIMKRKPAVTLLISEKIS
VDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEG
NGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLL
EQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNC
VTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFP
VFDE

Ligand information

• Ligand ID: YUO
• InChI: InChI=1S/C19H20ClN3O4S/c1-12-4-5-14(16(20)8-12)13-9-15(19(24)25)18-17(10-13)21-11-23(18)7-3-6-22-28(2,26)27/h4-5,8-11,22H,3,6-7H2,1-2H3,(H,24,25)
• InChIKey: CQJAMPJIDLKVNT-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1ccc(c(c1)Cl)c2cc(c3c(c2)ncn3CCCNS(=O)(=O)C)C(=O)O
  CACTVS 3.385: Cc1ccc(c(Cl)c1)c2cc3ncn(CCCN[S](C)(=O)=O)c3c(c2)C(O)=O
  ACDLabs 12.01: Cc1ccc(c2cc3ncn(CCCNS(C)(=O)=O)c3c(c2)C(=O)O)c(Cl)c1
• Formula: C19 H20 Cl N3 O4 S
• Name: (5M)-5-(2-chloro-4-methylphenyl)-1-{3-[(methanesulfonyl)amino]propyl}-1H-benzimidazole-7-carboxylic acid
• PDB chain: 7ful Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ful Crystal Structure of a human cyclic GMP-AMP synthase complex
• Resolution: 2.296 Å
• Binding residue (original residue number in PDB): K362 S378 F379 S380 E383 Y436 T440 F443 Y483 F484
• Binding residue (residue number reindexed from 1): K195 S211 F212 S213 E216 Y269 T273 F276 Y316 F317
• Annotation score: 1

Enzymatic activity

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

External links

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