Structure of PDB 8c9i Chain A Binding Site BS01

Receptor Information
>8c9i Chain A (length=396) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPTFPFDRPVPTEPSPMLSELRNSCPVAPIELPSGHTAWLVTRFDDVKG
VLSDKRFSCRAAAHPSSPPFVPFVQLCPSLLSIDGPQHTAARRLLAQGLN
PGFIARMRPVVQQIVDNALDDLAAAEPPVDFQEIVSVPIGEQLMAKLLGV
EPKTVHELAAHVDAAMSVCEIGDEEVSRRWSALCTMVIDILHRKLAEPGD
DLLSTIAQANRQQSTMTDEQVVGMLLTVVIGGVDTPIAVITNGLASLLHH
RDQYERLVEDPGRVARAVEEIVRFNPATEIEHLRVVTEDVVIAGTALSAG
SPAFTSITSANRDSDQFLDPDEFDVERNPNEHIAFGYGPHACPASAYSRM
CLTTFFTSLTQRFPQLQLARPFEDLERRGKGLHSVGIKELLVTWPT
Ligand information
Ligand IDHEB
InChIInChI=1S/C34H36N4O4.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;/h8,13-16H,2,7,9-12H2,1,3-6H3,(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-;
InChIKeyNEGHHAJBRZGUAY-RGGAHWMASA-L
SMILES
SoftwareSMILES
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C
FormulaC34 H34 Fe N4 O4
NameHEME B/C;
HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)
ChEMBL
DrugBank
ZINC
PDB chain8c9i 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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PDB8c9i 2.05 Angstrom structure of cytochrome P450 CYP141A1 (Rv3121) from Mycobacterium tuberculosis
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L85 L86 H93 R97 G236 G237 T240 E286 H287 R289 F340 H345 C347 P348 A349 S353
Binding residue
(residue number reindexed from 1)		L80 L81 H88 R92 G231 G232 T235 E281 H282 R284 F335 H340 C342 P343 A344 S348
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
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8c9i, PDBe:8c9i, PDBj:8c9i
PDBsum8c9i
PubMed
UniProtP9WPL7|CP141_MYCTU Putative cytochrome P450 141 (Gene Name=cyp141)

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