Structure of PDB 5lie Chain B Binding Site BS01

Receptor Information
>5lie Chain B (length=397) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGIDLTDLDNFADGFPHHLFAIHRREAPVYWHRPTEHTPDGEGFWSVATY
AETLEVLRDPVTYSSVTGGQRRFGGTVLQDLPVAGQVLNMMDDPRHTRIR
RLVSSGLTPRMIRRVEDDLRRRARGLLDGVEPGAPFDFVVEIAAELPMQM
ICILLGVPETDRHWLFEAVEPGFDFRGSRRATMPRLNVEDAGSRLYTYAL
ELIAGKRAEPADDMLSVVANPALSDAELYLFFHLLFSAGAETTRNSIAGG
LLALAENPDQLQTLRSDFELLPTAIEEIVRWTSPSPSKRRTASRAVSLGG
QPIEAGQKVVVWEGSANRDPSVFDRADEFDITRKPNPHLGFGQGVHYCLG
ANLARLELRVLFEELLSRFGSVRVVEPAEWTRSNRHTGIRHLVVELR
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 chain5lie Chain B 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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PDB5lie Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
Resolution1.799 Å
Binding residue
(original residue number in PDB)		H103 R107 A253 G254 T257 T258 S261 P299 K303 R305 G355 F356 G357 H361 C363 G365
Binding residue
(residue number reindexed from 1)		H96 R100 A238 G239 T242 T243 S246 P284 K288 R290 G340 F341 G342 H346 C348 G350
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D181 A253 E256 T257 T258 C363 L364 G365 E372 H401
Catalytic site (residue number reindexed from 1) D174 A238 E241 T242 T243 C348 L349 G350 E357 H386
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:5lie, PDBe:5lie, PDBj:5lie
PDBsum5lie
PubMed27932461
UniProtP9WPN8|CP126_MYCTO Putative cytochrome P450 126 (Gene Name=cyp126)

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