Structure of PDB 8wmy Chain B Binding Site BS01

Receptor Information

>8wmy Chain B (length=194) Species: 1279 (Staphylococcus)

TYEDYLPYSRTELLAKIAEQMSPKRFKHVLGVEKAALSLAECYGCNPDKA
GLAALLHDYAKECPDQVFLDLIDKYQLSPELAKWNNNVWHGMVGIYKIQE
DLGLKDKDILRAIEIHTVGAAEMTLLDKVLYVADYIEEGRIFPLVDDARK
IAKLDLNQAVAYETVNTVAYLASKAQPIFPQTLDTYNAFCSYLK

Ligand information

• Ligand ID: ADP
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL14830
• DrugBank: DB16833
• ZINC: ZINC000012360703
• PDB chain: 8wmy Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8wmy Molecular Mechanism of Ap4A Hydrolysis by YqeK of Staphylococcus pyogenes.
• Resolution: 1.91 Å
• Binding residue (original residue number in PDB): H29 D59 K62 N88 H91 H117 T118 D135 L172 P178 F180 T183
• Binding residue (residue number reindexed from 1): H28 D58 K61 N87 H90 H116 T117 D134 L171 P177 F179 T182
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 3.6.1.41: bis(5'-nucleosyl)-tetraphosphatase (symmetrical).

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:8wmy, PDBe:8wmy, PDBj:8wmy
• PDBsum: 8wmy
• UniProt: A0A4U7IGH6