Structure of PDB 8jno Chain B Binding Site BS02

Receptor Information

>8jno Chain B (length=390) Species: 1469403 (Streptomyces sp. ZJ306)

LLTFPFASTGLEFPPVYHELYQQRLTKVRLPYGDDAYLAIRYADVKTVLS
DSRFSIVASLGQDQPRTRAGARVGNGLFSLDPPQHSRLRSVLGRDFTPRR
VEKLRERVRELTDQCLDRMEAAGSPADLVAHLAVPMPTAVVCEMMGVPEP
DHHLFWGWAETILSNDTTPDDLIRRYQEFTAYMGAMVEERRARPTDDMFG
MLVRACDEEGRITEIEMHALASDLLSAGFVSTAHQIANFTAMLLARPERL
QPLVDKPEQIPAAVEELMRHVPILSGFSFPRYATEDLEMSGVTVRRGEAV
IPVIAAANRDPDVYPDAGRLDLERNGLPHLGFGQGPHFCIGAHLARVELQ
VVLEALTERFPDLRFGIPENALKWKRGHFMNGLHELPVAW

Ligand information

• Ligand ID: E8T
• InChI: InChI=1S/C29H40N2O5/c1-3-16-12-18-13-20-19-6-4-8-24(34)30-11-5-7-21-28(35)27(29(36)31-21)22(32)10-9-17(19)14-23(33)26(20)25(18)15(16)2/h4,8-10,15-21,23,25-26,32-33H,3,5-7,11-14H2,1-2H3,(H,30,34)(H,31,36)/b8-4-,10-9+,27-22-/t15-,16+,17+,18+,19-,20+,21-,23-,25+,26-/m0/s1
• InChIKey: OISJWCVQNCEVJJ-CRQYIVFNSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCC1CC2CC3C4CC=CC(=O)NCCCC5C(=O)C(=C(C=CC4CC(C3C2C1C)O)O)C(=O)N5
  OpenEye OEToolkits 2.0.7: CC[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@H]5C(=O)/C(=C(\C=C\[C@@H]4C[C@@H]([C@H]3[C@@H]2[C@H]1C)O)/O)/C(=O)N5
  CACTVS 3.385: CC[CH]1C[CH]2C[CH]3[CH]4CC=CC(=O)NCCC[CH]5NC(=O)C(=C(O)C=C[CH]4C[CH](O)[CH]3[CH]2[CH]1C)C5=O
  CACTVS 3.385: CC[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C\C=C/C(=O)NCCC[C@@H]5NC(=O)\C(=C(O)\C=C\[C@@H]4C[C@H](O)[C@H]3[C@@H]2[C@H]1C)C5=O
• Formula: C29 H40 N2 O5
• Name: (1Z,3E,5S,7S,8R,9S,10S,11R,13R,15R,16S,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione;
  10-epi-deOH-HSAF
• PDB chain: 8jno Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8jno A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): R86 R90 V91 I180 D241 S244 I291 L292 S296 F297 F397
• Binding residue (residue number reindexed from 1): R68 R72 V73 I162 D223 S226 I273 L274 S278 F279 F379
• 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:8jno, PDBe:8jno, PDBj:8jno
• PDBsum: 8jno
• PubMed: 37917570
• UniProt: A0A0B4ZV78