Structure of PDB 8spp Chain A Binding Site BS01

Receptor Information
>8spp Chain A (length=368) Species: 1893 (Streptomyces atratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPLFSPLDPAVLADPYPVYRRLRETHPVYWHAGLDSWLMTRHADCTAILR
DPGRFSTDFRKIDIPTPPTLLSLQTLDPPDQTPLRHLALDAVRAQDLDAL
RKELTLFADQLLDELADRESFDFIHDYADVFTLRAITRFIGVEPPETDEA
FARFNEPGLRARAHFNDLVRSWLGDPGPHGVLPDVVRLLPGSGVEADDVL
VNSVRAFFHAGFEVPSRFLGNALAALLATPGAWEQLVRGDVGLDTAVEEL
IRYVGPVQALARACLQDTELGGMAVKEGQVVTALIGAANRDPDQFPDPET
LRLDRKPNNHLGFGRGAHSCLGLNVARIEAHVTLGALLRHPGVRSAGEPV
VRPNGTLRGLSRLPLTLG
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 chain8spp Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8spp Structural and spectroscopic characterization of RufO indicates a new biological role in rufomycin biosynthesis.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		L83 R95 F233 A236 G237 V240 F244 L286 R288 G338 F339 H344 C346 G348 A352
Binding residue
(residue number reindexed from 1)		L73 R85 F207 A210 G211 V214 F218 L260 R262 G312 F313 H318 C320 G322 A326
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8spp, PDBe:8spp, PDBj:8spp
PDBsum8spp
PubMed37451485
UniProtA0A224AU14

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