Structure of PDB 1p44 Chain A Binding Site BS02

Receptor Information
>1p44 Chain A (length=268) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSA
IVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLP
ATTGDIIYADGGAHTQLL
Ligand information
Ligand IDGEQ
InChIInChI=1S/C26H23N3O/c30-26(19-9-10-24-18(17-19)11-12-27-24)29-15-13-28(14-16-29)25-22-7-3-1-5-20(22)21-6-2-4-8-23(21)25/h1-12,17,25,27H,13-16H2
InChIKeyYYMZSGIXLQPFAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C(N1CCN(CC1)C2c3ccccc3c4ccccc24)c5ccc6[nH]ccc6c5
ACDLabs 10.04O=C(N4CCN(C3c1c(cccc1)c2ccccc23)CC4)c6ccc5nccc5c6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)-c3ccccc3C2N4CCN(CC4)C(=O)c5ccc6c(c5)cc[nH]6
FormulaC26 H23 N3 O
Name5-{[4-(9H-FLUOREN-9-YL)PIPERAZIN-1-YL]CARBONYL}-1H-INDOLE;
GENZ-10850
ChEMBLCHEMBL216579
DrugBankDB04289
ZINCZINC000021289745
PDB chain1p44 Chain A Residue 350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1p44 Targeting tuberculosis and malaria through inhibition of Enoyl reductase: compound activity and structural data.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G96 M103 F149 A157 Y158 M161 P193 I215 L218
Binding residue
(residue number reindexed from 1)		G95 M102 F148 A156 Y157 M160 P192 I214 L217
Annotation score1
Binding affinityBindingDB: IC50=200nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y157 K164
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0005504 fatty acid binding
GO:0016491 oxidoreductase activity
GO:0050343 trans-2-enoyl-CoA reductase (NADH) activity
GO:0070403 NAD+ binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation
GO:0046677 response to antibiotic
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1p44, PDBe:1p44, PDBj:1p44
PDBsum1p44
PubMed12606558
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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