Structure of PDB 8jnc Chain B Binding Site BS02

Receptor Information

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

LLTFPFASTGLEFPPVYHELYQQRLTKVRLPYGDDAYLAIRYADVKTVLS
DSRFSIVASLGQDQPRTRAGARVGNGLFSLDPPQHSRLRSVLGRDFTPRR
VEKLRERVRELTDQCLDRMEAAGSPADLVAHLAVPMPTAVVCEMMGVPEP
DHHLFWGWAETILSNDTTPDDLIRRYQEFTAYMGAMVEERRARPTDDMFG
MLVRACDEEGRITEIEMHALASDLLSAGFVSTAHQIANFTAMLLARPERL
QPLVDKPEQIPAAVEELMRHVPILSGFSFPRYATEDLEMSGVTVRRGEAV
IPVIAAANRDPDVYPDAGRLDLERNGLPHLGFGQGPHFCIGAHLARVELQ
VVLEALTERFPDLRFGIPENALKWKRGHFMNGLHELPVAW

Ligand information

• Ligand ID: E5I
• InChI: InChI=1S/C29H38N2O6/c1-3-15-11-17-12-19-18-5-4-6-23(35)30-10-9-21(33)27-28(36)26(29(37)31-27)20(32)8-7-16(18)13-22(34)25(19)24(17)14(15)2/h4,6-8,14-19,21,24-25,27,32-33H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37)/b6-4-,8-7+,26-20-/t14-,15+,16+,17+,18-,19+,21-,24+,25-,27-/m0/s1
• InChIKey: GXFBXYRIFPTSTH-CDAWCUIISA-N
• SMILES:
  CACTVS 3.385: CC[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C\C=C/C(=O)NCC[C@H](O)[C@@H]5NC(=O)\C(=C(O)\C=C\[C@@H]4CC(=O)[C@H]3[C@@H]2[C@H]1C)C5=O
  OpenEye OEToolkits 2.0.7: CCC1CC2CC3C4CC=CC(=O)NCCC(C5C(=O)C(=C(C=CC4CC(=O)C3C2C1C)O)C(=O)N5)O
  OpenEye OEToolkits 2.0.7: CC[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C/C=C\C(=O)NCC[C@@H]([C@H]5C(=O)/C(=C(\C=C\[C@@H]4CC(=O)[C@H]3[C@@H]2[C@H]1C)/O)/C(=O)N5)O
  CACTVS 3.385: CC[CH]1C[CH]2C[CH]3[CH]4CC=CC(=O)NCC[CH](O)[CH]5NC(=O)C(=C(O)C=C[CH]4CC(=O)[CH]3[CH]2[CH]1C)C5=O
• Formula: C29 H38 N2 O6
• Name: (1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone;
  10-Epi-maltophilin
• PDB chain: 8jnc Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8jnc 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 S240 D241 S244 A245 F297 F397
• Binding residue (residue number reindexed from 1): R68 R72 V73 I162 S222 D223 S226 A227 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:8jnc, PDBe:8jnc, PDBj:8jnc
• PDBsum: 8jnc
• PubMed: 37917570
• UniProt: A0A0B4ZV78