Structure of PDB 6o47 Chain A Binding Site BS03

Receptor Information

>6o47 Chain A (length=346) Species: 9606 (Homo sapiens)

ASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNT
GSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPLSQF
LEGEILSASKMLSKFRKIIKEEINDDVIMKRKRGGSPAVTLLISEKISVD
ITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKQEET
WRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERF
KDEEHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQC
LRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD

Ligand information

• Ligand ID: AEV
• InChI: InChI=1S/C19H12Cl2N4O3/c1-8-13(16-9-4-2-3-5-10(9)18(27)28-16)17(26)25(24-8)19-22-12-7-6-11(20)14(21)15(12)23-19/h2-7,16,24H,1H3,(H,22,23)/t16-/m1/s1
• InChIKey: IAWZUQAOMURCLV-MRXNPFEDSA-N
• SMILES:
  ACDLabs 12.01: c1c2c(ccc1)C(OC2=O)C3=C(C)NN(C3=O)c5nc4c(c(c(cc4)Cl)Cl)n5
  CACTVS 3.385: CC1=C([C@@H]2OC(=O)c3ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4
  OpenEye OEToolkits 2.0.6: CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)C4c5ccccc5C(=O)O4
  OpenEye OEToolkits 2.0.6: CC1=C(C(=O)N(N1)c2[nH]c3ccc(c(c3n2)Cl)Cl)[C@H]4c5ccccc5C(=O)O4
  CACTVS 3.385: CC1=C([CH]2OC(=O)c3ccccc23)C(=O)N(N1)c4[nH]c5ccc(Cl)c(Cl)c5n4
• Formula: C19 H12 Cl2 N4 O3
• Name: 2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one
• PDB chain: 6o47 Chain A Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6o47 Human cGAS catalytic domain has an additional DNA-binding interface that enhances enzymatic activity and liquid-phase condensation.
• Resolution: 2.196 Å
• Binding residue (original residue number in PDB): V218 K219 D227 S305 P306 K362 E418 K421 S434 S435 Y436
• Binding residue (residue number reindexed from 1): V57 K58 D66 S136 P137 K193 E244 K247 S260 S261 Y262
• Annotation score: 1

Enzymatic activity

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

External links

• PDB: RCSB:6o47, PDBe:6o47, PDBj:6o47
• PDBsum: 6o47
• PubMed: 31142647
• UniProt: Q8N884|CGAS_HUMAN Cyclic GMP-AMP synthase (Gene Name=CGAS)