Structure of PDB 8jnc Chain A Binding Site BS01

Receptor Information
>8jnc Chain A (length=391) Species: 1469403 (Streptomyces sp. ZJ306) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELLTFPFASTGLEFPPVYHELYQQRLTKVRLPYGDDAYLAIRYADVKTVL
SDSRFSIVASLGQDQPRTRAGARVGNGLFSLDPPQHSRLRSVLGRDFTPR
RVEKLRERVRELTDQCLDRMEAAGSPADLVAHLAVPMPTAVVCEMMGVPE
PDHHLFWGWAETILSNDTTPDDLIRRYQEFTAYMGAMVEERRARPTDDMF
GMLVRACDEEGRITEIEMHALASDLLSAGFVSTAHQIANFTAMLLARPER
LQPLVDKPEQIPAAVEELMRHVPILSGFSFPRYATEDLEMSGVTVRRGEA
VIPVIAAANRDPDVYPDAGRLDLERNGLPHLGFGQGPHFCIGAHLARVEL
QVVLEALTERFPDLRFGIPENALKWKRGHFMNGLHELPVAW
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain8jnc Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8jnc A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L95 F96 H103 R107 A245 G246 S249 Q253 S296 R299 G349 F350 H355 C357 I358
Binding residue
(residue number reindexed from 1)		L78 F79 H86 R90 A228 G229 S232 Q236 S279 R282 G332 F333 H338 C340 I341
Annotation score4
Enzymatic activity
Enzyme Commision number ?
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

View graph for
Molecular Function
External links
PDB RCSB:8jnc, PDBe:8jnc, PDBj:8jnc
PDBsum8jnc
PubMed37917570
UniProtA0A0B4ZV78

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