Structure of PDB 4jlz Chain A Binding Site BS02

Receptor Information

>4jlz Chain A (length=363) Species: 9823 (Sus scrofa)

GAWKLQTVLEKVRLSRHEISEAAEVVNWVVEHLLRRLQGGESEFKGVALL
RTGSYYERVKISAPNEFDVMFKLEVPRIQLEEYCNSGAHYFVKFKRNPGG
NPLEQFLEKEILSASKMLSKFRKIIKEEIKNIEDTGVTVERKRRGSPAVT
LLISKPKEISVDIILALESKSSWPASTQKGLPISQWLGAKVKNNLKRQPF
YLVPKHAKEGSGFQEETWRLSFSHIEKDILKNHGQSKTCCEIDGVKCCRK
ECLKLMKYLLEQLKKKFGNRRELAKFCSYHVKTAFFHVCTQDPHDNQWHL
KNLECCFDNCVAYFLQCLKTEQLANYFIPGVNLFSRDLIDKPSKEFLSKQ
IEYERNNGFPVFW

Ligand information

• Ligand ID: UTP
• InChI: InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
• InChIKey: PGAVKCOVUIYSFO-XVFCMESISA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O
  CACTVS 3.341: O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
  CACTVS 3.341: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
• Formula: C9 H15 N2 O15 P3
• Name: URIDINE 5'-TRIPHOSPHATE
• ChEMBL: CHEMBL336296
• DrugBank: DB04005
• ZINC: ZINC000003861755
• PDB chain: 4jlz Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4jlz Structural mechanism of cytosolic DNA sensing by cGAS
• Resolution: 2.27 Å
• Binding residue (original residue number in PDB): G187 S188 D202 R353 S412 Y413
• Binding residue (residue number reindexed from 1): G53 S54 D68 R219 S278 Y279
• Annotation score: 2

Enzymatic activity

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

External links

• PDB: RCSB:4jlz, PDBe:4jlz, PDBj:4jlz
• PDBsum: 4jlz
• PubMed: 23722159
• UniProt: I3LM39|CGAS_PIG Cyclic GMP-AMP synthase (Gene Name=CGAS)