Structure of PDB 8spc Chain A Binding Site BS01

Receptor Information
>8spc Chain A (length=370) Species: 1893 (Streptomyces atratus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPLFSPLDPAVLADPYPVYRRLRETHPVYWHAGLDSWLMTRHADCTAILR
DPGRFSTDFRKIDIPTPPTLLSLQTLDPPDQTPLRHLALDAVRAQDLDAL
RKELTLFADQLLDELADRESFDFIHDYADVFTLRAITRFIGVEPPETDEA
FARFNDEEPGLRARAHFNDLVRSWLGDPGPHGVLPDVVRLLPGSGVEADD
VLVNSVRAFFHAGFEVPSRFLGNALAALLATPGAWEQLVRGDVGLDTAVE
ELIRYVGPVQALARACLQDTELGGMAVKEGQVVTALIGAANRDPDQFPDP
ETLRLDRKPNNHLGFGRGAHSCLGLNVARIEAHVTLGALLRHPGVRSAGE
PVVRPNGTLRGLSRLPLTLG
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 chain8spc 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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PDB8spc Insights into Substrate Recognition by the Unusual Nitrating Enzyme RufO.
Resolution1.871 Å
Binding residue
(original residue number in PDB)		L83 R95 F149 F233 A236 G237 V240 F244 L286 G338 F339 H344 C346 L347 G348 A352
Binding residue
(residue number reindexed from 1)		L73 R85 F139 F209 A212 G213 V216 F220 L262 G314 F315 H320 C322 L323 G324 A328
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8spc, PDBe:8spc, PDBj:8spc
PDBsum8spc
PubMed37555759
UniProtA0A224AU14

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