Structure of PDB 5hdi Chain A Binding Site BS01

Receptor Information
>5hdi Chain A (length=397) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DANTFFGAESVQDPYPLYERMRAAGSVHRIANSDFYAVCGWDAVNEAIGR
PEDFSSNLTATMTYTAEGTAKPFEMDPLGGPTHVLATADDPAHAVHRKLV
LRHLAAKRIRVMEQFTVQAADRLWVDGMQDGCIEWMGAMANRLPMMVVAE
LIGLPDPDIAQLVKWGYAATQLLEGLVENDQLVAAGVALMELSGYIFEQF
DRAAADPRDNLLGELATACASGELDTLTAQVMMVTLFAAGGESTAALLGS
AVWILATRPDIQQQVRANPELLGAFIEETLRYEPPFRGHYRHVRNATTLD
GTELPADSHLLLLWGAANRDPAQFEAPGEFRLDRAKGHISFGKGAHFCVG
AALARLEARIVLRLLLDRTSVIEAADVGGWLPSILVRRIERLELAVQ
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 chain5hdi Chain A Residue 501 [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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PDB5hdi Structural characterization of CYP144A1 - a cytochrome P450 enzyme expressed from alternative transcripts in Mycobacterium tuberculosis.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		L121 A122 H129 R133 A275 G276 S279 P321 F322 H325 R327 W350 S378 F379 H384 C386 V387 G388 A392
Binding residue
(residue number reindexed from 1)		L85 A86 H93 R97 A239 G240 S243 P285 F286 H289 R291 W314 S340 F341 H346 C348 V349 G350 A354
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E214 A275 E278 S279 T280 C386 V387 G388 E395 V424
Catalytic site (residue number reindexed from 1) E178 A239 E242 S243 T244 C348 V349 G350 E357 V386
Enzyme Commision number 1.14.-.-
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Cellular Component
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5hdi, PDBe:5hdi, PDBj:5hdi
PDBsum5hdi
PubMed27225995
UniProtP9WPL1|CP144_MYCTU Cytochrome P450 144 (Gene Name=cyp144)

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