Structure of PDB 7fuc Chain A Binding Site BS02

Receptor Information

>7fuc Chain A (length=351) Species: 9606 (Homo sapiens)

GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLN
TYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLS
QFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRSPAVTLLISEKIS
VDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKGF
QEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQL
KERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTY
FLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD
E

Ligand information

• Ligand ID: YQL
• InChI: InChI=1S/C20H20ClN3O3/c1-12-2-3-14(16(21)8-12)13-9-15(20(25)26)19-17(10-13)22-18(23-19)11-24-4-6-27-7-5-24/h2-3,8-10H,4-7,11H2,1H3,(H,22,23)(H,25,26)
• InChIKey: VUKBMIDXDNOSLK-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)CN4CCOCC4)C(=O)O
  ACDLabs 12.01: O=C(O)c1cc(cc2[NH]c(CN3CCOCC3)nc12)c1ccc(C)cc1Cl
  CACTVS 3.385: Cc1ccc(c(Cl)c1)c2cc3[nH]c(CN4CCOCC4)nc3c(c2)C(O)=O
• Formula: C20 H20 Cl N3 O3
• Name: (6M)-6-(2-chloro-4-methylphenyl)-2-[(morpholin-4-yl)methyl]-1H-benzimidazole-4-carboxylic acid
• PDB chain: 7fuc Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fuc Crystal Structure of a human cyclic GMP-AMP synthase complex
• Resolution: 2.52 Å
• Binding residue (original residue number in PDB): R376 S378 F379 S380 E383 Y436 T440 F443 F484
• Binding residue (residue number reindexed from 1): R206 S208 F209 S210 E213 Y266 T270 F273 F314
• Annotation score: 1

Enzymatic activity

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

External links

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