Structure of PDB 1ea1 Chain A Binding Site BS01

Receptor Information
>1ea1 Chain A (length=447) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVL
LSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHN
AALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACL
IGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLV
ALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFIS
MMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALR
QIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAIS
NRIPEDFPDPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIM
QIKAIFSVLLREYEFEMAQPPESYRNDHSKMVVQLAQPACVRYRRRT
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 chain1ea1 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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PDB1ea1 Crystal Structure of Cytochrome P450 14Alpha -Sterol Demethylase (Cyp51) from Mycobacterium Tuberculosis in Complex with Azole Inhibitors
Resolution2.21 Å
Binding residue
(original residue number in PDB)		Q72 Y76 R95 R96 A256 T260 P320 L324 R326 P386 F387 H392 C394 V395 G396 A400
Binding residue
(residue number reindexed from 1)		Q70 Y74 R93 R94 A254 T258 P318 L322 R324 P384 F385 H390 C392 V393 G394 A398
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T260 S261 F387 C394
Catalytic site (residue number reindexed from 1) T258 S259 F385 C392
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:1ea1, PDBe:1ea1, PDBj:1ea1
PDBsum1ea1
PubMed11248033
UniProtP9WPP9|CP51_MYCTU Sterol 14alpha-demethylase (Gene Name=cyp51)

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