Structure of PDB 5ibg Chain A Binding Site BS01

Receptor Information
>5ibg Chain A (length=390) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLE
DRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKA
PGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQED
GPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGEL
SRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLR
NLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVL
VLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGRRHAQ
IGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW
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 chain5ibg Chain A Residue 403 [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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PDB5ibg Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M62 M86 H146 F230 G234 S237 T238 F241 F280 L284 R286 A337 F338 G339 H343 C345 P346 G347
Binding residue
(residue number reindexed from 1)		M56 M80 H140 F224 G228 S231 T232 F235 F274 L278 R280 A331 F332 G333 H337 C339 P340 G341
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S170 A233 I236 S237 T238 C345 P346 G347 H354 R386
Catalytic site (residue number reindexed from 1) S164 A227 I230 S231 T232 C339 P340 G341 H348 R380
Enzyme Commision number 1.14.19.70: mycocyclosin synthase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0009975 cyclase activity
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016717 oxidoreductase activity, acting on paired donors, with oxidation of a pair of donors resulting in the reduction of molecular oxygen to two molecules of water
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
GO:0070025 carbon monoxide binding
Biological Process
GO:0006707 cholesterol catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ibg, PDBe:5ibg, PDBj:5ibg
PDBsum5ibg
PubMed27002486
UniProtP9WPP7|CP121_MYCTU Mycocyclosin synthase (Gene Name=cyp121)

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