Structure of PDB 3i0o Chain A Binding Site BS02

Receptor Information

>3i0o Chain A (length=329) Species: 66976 (Legionella pneumophila serogroup 1)

QPIQAQQLIELLKVHYGIDIHTAQFIQGGADTNAFAYQADSESKSYFIKL
KYGYHDEINLSIIRLLHDSGIKEIIFPIHTLEAKLFQQLKHFKIIAYPFI
HAPNGFTQNLTGKQWKQLGKVLRQIHETSVPISIQQQLRKEIYSPKWREI
VRSFYNQIEFDNSDDKLTAAFKSFFNQNSAAIHRLVDTSEKLSKKIQPDL
DKYVLCHSDIHAGNVLVGNEESIYIIDWDEPMLAPKERDLMFIGGGVGNV
WNKPHEIQYFYEGYGEINVDKTILSYYRHERIVEDIAVYGQDLLSRNQNN
QSRLESFKYFKEMFDPNNVVEIAFATEQL

Ligand information

• Ligand ID: SMI
• InChI: InChI=1S/C14H26N2O8/c1-5-4-13(19,20)14(21)12(22-5)23-11-9(18)6(15-2)8(17)7(16-3)10(11)24-14/h5-12,15-21H,4H2,1-3H3/t5-,6-,7+,8+,9+,10-,11-,12+,14-/m1/s1
• InChIKey: JEBSYFSDBYNEEU-GOZOPVAMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1CC(C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O)(O)O
  OpenEye OEToolkits 1.5.0: C[C@@H]1CC([C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O)(O)O
  CACTVS 3.341: CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3(O)O)O[C@@H]2[C@H]1O
  ACDLabs 10.04: O1C3C(OC2(O)C1OC(C)CC2(O)O)C(NC)C(O)C(NC)C3O
  CACTVS 3.341: CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)CC3(O)O)O[CH]2[CH]1O
• Formula: C14 H26 N2 O8
• Name: SPECTINOMYCIN;
  (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4,4a,7,9(3H,10aH)-pentol
• ZINC: ZINC000058650817
• PDB chain: 3i0o Chain A Residue 340

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3i0o Structure of the antibiotic resistance factor spectinomycin phosphotransferase from Legionella pneumophila.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): D212 H214 R284 D288 Y292 Y312
• Binding residue (residue number reindexed from 1): D209 H211 R281 D285 Y289 Y309
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016740 transferase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3i0o, PDBe:3i0o, PDBj:3i0o
• PDBsum: 3i0o
• PubMed: 20089863
• UniProt: O06916