Structure of PDB 7p5t Chain A Binding Site BS01

Receptor Information
>7p5t Chain A (length=396) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPDVDLADGNFYASREARAAYRWMRANQPVFRDRNGLAAASTYQAVIDA
ERQPELFSNAGGIRPDQPALPMMIDMDDPAHLLRRKLVNAGFTRKRVKDK
EASIAALCDTLIDAVCERGECDFVRDLAAPLPMAVIGDMLGVRPEQRDMF
LRWSDDLVTFLSSHVSQEDFQITMDAFAAYNDFTRATIAARRADPTDDLV
SVLVSSEVDGERLSDDELVMETLLILIGGDETTRHTLSGGTEQLLRNRDQ
WDLLQRDPSLLPGAIEEMLRWTAPVKNMCRVLTADTEFHGTALCAGEKMM
LLFESANFDEAVFCEPEKFDVQRNPNSHLAFGFGTHFCLGNQLARLELSL
MTERVLRRLPDLRLVADDSVLPLRPANFVSGLESMPVVFTPSPPLG
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 chain7p5t Chain A Residue 401 [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]
PDB7p5t Structure of CYP142 from Mycobacterium tuberculosis in complex with inhibitor MEK216
Resolution1.3 Å
Binding residue
(original residue number in PDB)		E53 M75 I76 H83 R87 F94 G230 T234 T235 R282 A332 F333 G334 F335 H338 C340 G342
Binding residue
(residue number reindexed from 1)		E51 M73 I74 H81 R85 F92 G228 T232 T233 R280 A330 F331 G332 F333 H336 C338 G340
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.15.28: cholest-4-en-3-one 26-monooxygenase [(25R)-3-oxocholest-4-en-26-oate forming].
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0031073 cholesterol 26-hydroxylase activity
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0006707 cholesterol catabolic process
GO:0008203 cholesterol metabolic process
GO:0016042 lipid catabolic process
Cellular Component
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7p5t, PDBe:7p5t, PDBj:7p5t
PDBsum7p5t
PubMed
UniProtP9WPL5|CP142_MYCTU Steroid C26-monooxygenase (Gene Name=cyp142)

[Back to BioLiP]