Structure of PDB 8ho0 Chain A Binding Site BS01

Receptor Information
>8ho0 Chain A (length=391) Species: 1463854 (Streptomyces sp. NRRL F-5053) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLTYPFHDWSQELSPRYAQLRASDAPVCPVVSEGTGDPLWLVTRYATAVK
LLEDSRFSSEAAQASGAPRQSPVELRAPGTRGDAIAMLREAGLRSVLADG
LGPRAVRRHQGWINDLAETLMSELASREGTFDLAADFVEPLSSALVSRTL
LGELSADERDLLAHCADTGLRFCGVTHEEQVHAFTQMHEFFLEHARRLAG
TPGEHLLKLIAEAPLSDEALAEAGSLLVVAGFPTSSGFLCGALLTLLRHP
DAVQELHAHPERVPSAVEELLRYTPLSTGSVKRMATEDLEIDGVRIKAGE
VVMVSLEAVNHDPDAFEDPDVFRPGREGPMHFGFGRGRHFCPGNRLARCV
IEATVRAVARRPGLRLAVAPEEISWHEGLFFRRPRAIPATW
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 chain8ho0 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ho0 Engineering the Substrate Specificity of a P450 Dimerase Enables the Collective Biosynthesis of Heterodimeric Tryptophan-Containing Diketopiperazines.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		A237 G238 F245 L283 V288 R290 G340 F341 H346 C348 P349 G350
Binding residue
(residue number reindexed from 1)		A230 G231 F238 L276 V281 R283 G333 F334 H339 C341 P342 G343
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.-.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0006707 cholesterol catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8ho0, PDBe:8ho0, PDBj:8ho0
PDBsum8ho0
PubMed37083030
UniProtA0A8I3B027

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