Structure of PDB 2w0a Chain A Binding Site BS01

Receptor Information
>2w0a Chain A (length=424) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDELGDVGTFQLAGKQVVL
LSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEAVVFRGEQMKGHAATIE
DQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKL
YHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPDR
DMLDVLIAVKAGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRH
RDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPPLIILM
RVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDFVPARYEQPRQ
EDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMAQPPES
YRNDHSKMVVQLAQPAAVRYRRRT
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 chain2w0a Chain A Residue 470 [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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PDB2w0a Trypanosoma Cruzi Cyp51 Inhibitor Derived from a Mycobacterium Tuberculosis Screen Hit.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q72 G257 T260 P320 L321 L324 R326 P386 F387 G388 H392 C394 V395 G396 A400 T449
Binding residue
(residue number reindexed from 1)		Q70 G232 T235 P295 L296 L299 R301 P361 F362 G363 H367 C369 V370 G371 A375 T424
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T260 S261 F387 C394
Catalytic site (residue number reindexed from 1) T235 S236 F362 C369
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:2w0a, PDBe:2w0a, PDBj:2w0a
PDBsum2w0a
PubMed19190730
UniProtP9WPP9|CP51_MYCTU Sterol 14alpha-demethylase (Gene Name=cyp51)

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