Structure of PDB 4bri Chain A Binding Site BS01

Receptor Information

>4bri Chain A (length=359) Species: 446 (Legionella pneumophila)

MDTNPCEKHSCIAVIDAGSTGSRLHIYSYDTDDTNTPIHIEEIWNKKIKP
GFASIQPNSVTIDAYLTMLLADAPIHNIPVYFYATAGMRLLPQSQQKKYY
DELDYWFRQQSQWQLVEAKTITGNDEALFDWLAVNYKLDTLKSVQNKSVG
VMDMGGASVQIVFPMPKNAEISKHNQVELNIYGQNINLYVHSFLGLGQTE
MSHQFLNSPSCFANDYPLPDGESGQGNAPSCKEEVTSLMNSVHKVNQQIQ
PLLALNPVNEWYSIGGISNLASSQLFHFENSELTNQSLLQQGDNQICHQQ
WDILNGQYPDDEYLYQYCLLSSYYYALMVDGYGINPNQTIHYIPPEQNLD
WTIGVVLHR

Ligand information

• Ligand ID: UNP
• InChI: InChI=1S/C9H16N3O14P3/c13-5-1-2-12(9(16)10-5)8-7(15)6(14)4(25-8)3-24-29(22,23)26-28(20,21)11-27(17,18)19/h1-2,4,6-8,14-15H,3H2,(H,22,23)(H,10,13,16)(H4,11,17,18,19,20,21)/t4-,6-,7-,8-/m1/s1
• InChIKey: MCBVWUSULWKVON-XVFCMESISA-N
• SMILES:
  CACTVS 3.341: O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)N2C=CC(=O)NC2=O
  CACTVS 3.341: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)N[P](O)(O)=O)N2C=CC(=O)NC2=O
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O
  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)(NP(=O)(O)O)O)O)O
  ACDLabs 10.04: O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
• Formula: C9 H16 N3 O14 P3
• Name: 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]uridine
• ZINC: ZINC000098209498
• PDB chain: 4bri Chain A Residue 1393

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4bri Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): G51 S52 T53 R56 K80 G189 A190 G298 G299 P378 N381
• Binding residue (residue number reindexed from 1): G18 S19 T20 R23 K47 G156 A157 G265 G266 P345 N348
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.6.1.5: apyrase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:4bri, PDBe:4bri, PDBj:4bri
• PDBsum: 4bri
• PubMed: 23830739
• UniProt: Q5ZUA2