Structure of PDB 8ho1 Chain A Binding Site BS01

Receptor Information
>8ho1 Chain A (length=392) Species: 1463854 (Streptomyces sp. NRRL F-5053) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTYPFHDWSQELSPRYAQLRASDAPVCPVVSEGTGDPLWLVTRYATAVKL
LEDSRFSSEAAQASGAPRQEPVELRAPGTRGDAIAMLREAGLRSVLADGL
GPRAVRRHQGWINDLAETLMSELASREGTFDLAADFVEPLSSALVSRTLL
GELSADERDLLAHCADTGLRFCGVTHEEQVHAFTQMHEFFLEHARRLAGT
PGEHLLKLIAEAPVPLSDEALAEAGSLLVVAGFPTSSGFLCGALLTLLRH
PDAVQELHAHPERVPSAVEELLRYTPLSTGSVKRMATEDLEIDGVRIKAG
EVVMVSLEAVNHDPDAFEDPDVFRPGREGPMHFGFGRGRHFCPGNRLARC
VIEATVRAVARRPGLRLAVAPEEISWHEGLGFRRPRAIPATW
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 chain8ho1 Chain A Residue 401 [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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PDB8ho1 Engineering the Substrate Specificity of a P450 Dimerase Enables the Collective Biosynthesis of Heterodimeric Tryptophan-Containing Diketopiperazines.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L152 A237 G238 T241 F245 L283 V288 R290 G340 F341 H346 C348 P349 G350
Binding residue
(residue number reindexed from 1)		L149 A231 G232 T235 F239 L277 V282 R284 G334 F335 H340 C342 P343 G344
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
View graph for
Biological Process
External links
PDB RCSB:8ho1, PDBe:8ho1, PDBj:8ho1
PDBsum8ho1
PubMed37083030
UniProtA0A8I3B027

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