Structure of PDB 7w1a Chain A Binding Site BS02

Receptor Information

>7w1a Chain A (length=287) Species: 470 (Acinetobacter baumannii)

MTIQDIQSLAEAHGLLLTDKMNFNEMGIDFKVVFALDTKGQQWLLRIPRR
DGMREQIKKEKRILELVKKHLSVEVPDWRISSTELVAYPILKDNPVLNLD
AETYEIIWNMDKDSPKYITSLAKTLFEIHSIPEKEVRENDLKIMKPSDLR
PEIANNLQLVKSESEQLETRYRKWLDNDVLWADFTQFIHGDLYAGHVLAS
KDGAVSGVIDWSTAHIDDPAIDFAGHVTLFGEESLKTLIIEYEKLGGKVW
NKLYEQTLERAAASPLMYGLFALETQNESLIVGAKAQ

Ligand information

• Ligand ID: ZIT
• InChI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
• InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
• SMILES:
  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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
  ACDLabs 10.04: O=C3OC(CC)C(O)(C)C(O)C(N(C)CC(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
  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)CN(C)[CH](C)[CH](O)[C]1(C)O
  OpenEye OEToolkits 1.5.0: CCC1C(C(C(N(CC(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)C)O)(C)O
  OpenEye OEToolkits 1.5.0: CC[C@@H]1[C@@]([C@@H]([C@H]([N@@](C[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)C)O)(C)O
• Formula: C38 H72 N2 O12
• Name: AZITHROMYCIN
• ChEMBL: CHEMBL529
• DrugBank: DB00207
• ZINC: ZINC000085537026
• PDB chain: 7w1a Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7w1a Crystal Structure of the Acinetobacter baumannii Macrolide Phosphotransferases E Reveal the Novel Catalysis Mechanism
• Resolution: 2.17 Å
• Binding residue (original residue number in PDB): I106 D194 S267 Y271 Q290
• Binding residue (residue number reindexed from 1): I106 D191 S264 Y268 Q287
• Annotation score: 1

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:7w1a, PDBe:7w1a, PDBj:7w1a
• PDBsum: 7w1a
• UniProt: A5Y459