Structure of PDB 7w15 Chain B Binding Site BS01

Receptor Information

>7w15 Chain B (length=293) Species: 470 (Acinetobacter baumannii)

MTIQDIQSLAEAHGLLLTDKMNFNEMGIDFKVVFALDTKGQQWLLRIPRR
DGMREQIKKEKRILELVKKHLSVEVPDWRISSTELVAYPILKDNPVLNLD
AETYEIIWNMDKDSPKYITSLAKTLFEIHSIPEKEVRENDLKIMKPSDLR
PEIANNLQLVKSEIGISEQLETRYRKWLDNDVLWADFTQFIHGDLYAGHV
LASKDGAVSGVIDWSTAHIDDPAIDFAGHVTLFGEESLKTLIIEYEKLGG
KVWNKLYEQTLERAAASPLMYGLFALETQNESLIVGAKAQLGV

Ligand information

• Ligand ID: ERY
• InChI: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
• InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
• SMILES:
  ACDLabs 10.04: O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C
  OpenEye OEToolkits 1.5.0: CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
  CACTVS 3.341: CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)C(=O)[CH](C)[CH](O)[C]1(C)O
  CACTVS 3.341: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
  OpenEye OEToolkits 1.5.0: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
• Formula: C37 H67 N O13
• Name: ERYTHROMYCIN A
• ChEMBL: CHEMBL532
• DrugBank: DB00199
• ZINC: ZINC000085534336
• PDB chain: 7w15 Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7w15 Crystal Structure of the Acinetobacter baumannii Macrolide Phosphotransferases E Reveal the Novel Catalysis Mechanism
• Resolution: 1.77 Å
• Binding residue (original residue number in PDB): D194 L195 Y196 S267 M270 Y271 F274 Q290
• Binding residue (residue number reindexed from 1): D194 L195 Y196 S267 M270 Y271 F274 Q290
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005525 GTP binding
• GO:0016740 transferase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:7w15, PDBe:7w15, PDBj:7w15
• PDBsum: 7w15
• UniProt: A5Y459