Structure of PDB 5f5n Chain A Binding Site BS02

Receptor Information

>5f5n Chain A (length=289) Species: 1182970 (Micromonospora okii)

NRTILVTGATGTQGGATVRALLARGRPVRALVRDPGTDAARALAAAGVSL
VTGDLNDQASLRAAMADVHGVFSVQTFMTPGGLGAELRQGRAVADAAAAT
GVRHVVYSSVGGADRASGVPHFETKWTIERHLRSLGVPTTVLRPTFFMDN
FAAWGPQAVDGTLVVRLPLKPQTRVQLIAAEDIGVFAATAFDDPDTYVGA
ALELAGDELTGPELAARFGELAGMPARFEERSLDEAAADPWIPYSHEIAV
MFEWFQTDGYAADIAALRARHPGLRTFADWLRAIGWRVP

Ligand information

• Ligand ID: 5VD
• InChI: InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21+/m0/s1
• InChIKey: ZBSRQGXAWDQXFX-SBOBAANCSA-N
• SMILES:
  CACTVS 3.385: COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@@]1(C)O
  CACTVS 3.385: COC(=O)[CH]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[CH](O)C[C]1(C)O
  OpenEye OEToolkits 2.0.4: CC1(CC(c2c(cc3c(c2O)C(=O)c4c(ccc(c4C3=O)O)O)C1C(=O)OC)O)O
  OpenEye OEToolkits 2.0.4: C[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(ccc(c4C3=O)O)O)[C@H]1C(=O)OC)O)O
• Formula: C21 H18 O9
• Name: methyl (1~{R},2~{R},4~{S})-2-methyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate
• ZINC: ZINC000014684524
• PDB chain: 5f5n Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5f5n Hydroxyl regioisomerization of anthracycline catalyzed by a four-enzyme cascade
• Resolution: 1.304 Å
• Binding residue (original residue number in PDB): M82 F150 N154 F155 W158 I252 M255 Y264
• Binding residue (residue number reindexed from 1): M78 F146 N150 F151 W154 I248 M251 Y260
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004497 monooxygenase activity

External links

• PDB: RCSB:5f5n, PDBe:5f5n, PDBj:5f5n
• PDBsum: 5f5n
• PubMed: 28137838
• UniProt: A0A023GUL3