Structure of PDB 6o47 Chain A Binding Site BS02

Receptor Information

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

ASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNT
GSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPLSQF
LEGEILSASKMLSKFRKIIKEEINDDVIMKRKRGGSPAVTLLISEKISVD
ITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKQEET
WRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERF
KDEEHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQC
LRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFD

Ligand information

• Ligand ID: LLS
• 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/h2-7,16,26H,1H3,(H,22,23)/t16-/m0/s1
• InChIKey: VIQXILLOJLATEF-INIZCTEOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1c(c(n(n1)c2[nH]c3ccc(c(c3n2)Cl)Cl)O)[C@@H]4c5ccccc5C(=O)O4
  CACTVS 3.385: Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4
  OpenEye OEToolkits 2.0.7: Cc1c(c(n(n1)c2[nH]c3ccc(c(c3n2)Cl)Cl)O)C4c5ccccc5C(=O)O4
  CACTVS 3.385: Cc1nn(c(O)c1[C@H]2OC(=O)c3ccccc23)c4[nH]c5ccc(Cl)c(Cl)c5n4
• Formula: C19 H12 Cl2 N4 O3
• Name: (3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one
• PDB chain: 6o47 Chain A Residue 604

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 D227 P306 R376 L377 Y436 N482 F488
• Binding residue (residue number reindexed from 1): V57 D66 P137 R202 L203 Y262 N308 F314
• 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)