Structure of PDB 8jua Chain A Binding Site BS02

Receptor Information

>8jua Chain A (length=390) Species: 1469403 (Streptomyces sp. ZJ306)

LLTFPFASTGLEFPPVYHELYQQRLTKVRLPYGDDAYLAIRYADVKTVLS
DSRFSIVASLGQDQPRTRAGARVGNGLFSLDPPQHSRLRSVLGRDFTPRR
VEKLRERVRELTDQCLDRMEAAGSPADLVAHLAVPMPTAVVCEMMGVPEP
DHHLFWGWAETILSNDTTPDDLIRRYQEFTAYMGAMVEERRARPTDDMFG
MLVRACDEEGRITEIEMHALASDLLSAGFVSTAHQIANFTAMLLARPERL
QPLVDKPEQIPAAVEELMRHVPILSGFSFPRYATEDLEMSGVTVRRGEAV
IPVIAAANRDPDVYPDAGRLDLERNGLPHLGFGQGPHFCIGAHLARVELQ
VVLEALTERFPDLRFGIPENALKWKRGHFMNGLHELPVAW

Ligand information

• Ligand ID: F7Z
• InChI: InChI=1S/C29H38N2O5/c1-3-16-14(2)12-18-19-13-15-9-10-21(32)25-26(34)20(31-29(25)35)7-5-11-30-22(33)8-4-6-17(15)24(19)28-27(36-28)23(16)18/h4,8-10,14-20,23-24,27-28,32H,3,5-7,11-13H2,1-2H3,(H,30,33)(H,31,35)/b8-4-,10-9+,25-21-/t14-,15-,16-,17+,18-,19-,20+,23+,24-,27-,28+/m1/s1
• InChIKey: XVOOQLPJKAEVAZ-CGBNOSMTSA-N
• SMILES:
  CACTVS 3.385: CC[CH]1[CH](C)C[CH]2[CH]3C[CH]4C=CC(=C5C(=O)N[CH](CCCNC(=O)C=CC[CH]4[CH]3[CH]6O[CH]6[CH]12)C5=O)O
  CACTVS 3.385: CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4/C=C/C(=C5/C(=O)N[C@@H](CCCNC(=O)\C=C/C[C@@H]4[C@H]3[C@@H]6O[C@@H]6[C@@H]12)C5=O)O
  OpenEye OEToolkits 2.0.7: CCC1C(CC2C1C3C(O3)C4C2CC5C4CC=CC(=O)NCCCC6C(=O)C(=C(C=C5)O)C(=O)N6)C
  OpenEye OEToolkits 2.0.7: CC[C@@H]1[C@@H](C[C@H]2[C@H]1[C@@H]3[C@@H](O3)[C@H]4[C@@H]2C[C@@H]/5[C@@H]4C/C=C\C(=O)NCCC[C@H]6C(=O)/C(=C(\C=C5)/O)/C(=O)N6)C
• Formula: C29 H38 N2 O5
• Name: (1Z,3E,5S,7R,8R,10R,11R,12S,13R,15S,16R,17S,19Z,26S)-11-ethyl-2-hydroxy-10-methyl-22,27-diaza-14 oxahexacyclo[24.2.1.05,17.07,16.013,15.08,12]nonacosa-1(2),3,19-triene-21,28,29-trione;
  epoxyikarugamycin
• PDB chain: 8jua Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8jua A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
• Resolution: 2.00001 Å
• Binding residue (original residue number in PDB): R86 R90 V91 I180 D241 S244 A245 S249 I291 L292 M398
• Binding residue (residue number reindexed from 1): R68 R72 V73 I162 D223 S226 A227 S231 I273 L274 M380
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0005506 iron ion binding
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0020037 heme binding

External links

• PDB: RCSB:8jua, PDBe:8jua, PDBj:8jua
• PDBsum: 8jua
• PubMed: 37917570
• UniProt: A0A0B4ZV78