Structure of PDB 1u13 Chain A Binding Site BS01

Receptor Information
>1u13 Chain A (length=433) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDELGDVGTFQLAGKQVV
LLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGRRKEMLHNAALRGEQMK
GHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSATLIGKKFRDQL
DGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNG
RIANPDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTAS
WTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLR
LHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDFV
PARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYE
FEMAQPPESYRNDHSKMVVQLAQPAAVRYRRRT
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 chain1u13 Chain A Residue 460 [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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PDB1u13 Crystal structure analysis of the C37L/C151T/C442A-triple mutant of CYP51 from Mycobacterium tuberculosis
Resolution2.01 Å
Binding residue
(original residue number in PDB)		Q72 K97 H101 L105 A256 G257 T260 P320 R326 P386 F387 H392 C394 V395 G396 A400
Binding residue
(residue number reindexed from 1)		Q71 K86 H90 L94 A240 G241 T244 P304 R310 P370 F371 H376 C378 V379 G380 A384
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T260 S261 F387 C394
Catalytic site (residue number reindexed from 1) T244 S245 F371 C378
Enzyme Commision number 1.14.15.36: sterol 14alpha-demethylase (ferredoxin).
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008398 sterol 14-demethylase activity
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0016125 sterol metabolic process
GO:0016126 sterol biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1u13, PDBe:1u13, PDBj:1u13
PDBsum1u13
PubMed
UniProtP9WPP9|CP51_MYCTU Sterol 14alpha-demethylase (Gene Name=cyp51)

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