Structure of PDB 1h5z Chain A Binding Site BS01

Receptor Information
>1h5z Chain A (length=434) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVV
LLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDHNAALRGEQMK
GHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQL
DGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNG
RIANPPTRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTA
SWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETL
RLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDF
VPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREY
EFEMAQPPESYRNDHSKMVVQLAQPACVRYRRRT
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 chain1h5z 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1h5z Estriol Bound and Ligand-Free Structures of Sterol 14Alpha-Demethylase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Q72 H101 A256 G257 T260 P320 R326 P386 F387 H392 C394 V395 G396 F399 A400 R448 T449
Binding residue
(residue number reindexed from 1)		Q71 H90 A241 G242 T245 P305 R311 P371 F372 H377 C379 V380 G381 F384 A385 R433 T434
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T260 S261 F387 C394
Catalytic site (residue number reindexed from 1) T245 S246 F372 C379
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1h5z, PDBe:1h5z, PDBj:1h5z
PDBsum1h5z
PubMed15530358
UniProtP9WPP9|CP51_MYCTU Sterol 14alpha-demethylase (Gene Name=cyp51)

[Back to BioLiP]