Structure of PDB 4bqp Chain E Binding Site BS02

Receptor Information
>4bqp Chain E (length=258) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLIQRITDR
LPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGM
GINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSR
AMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTGALGEEA
GAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYAD
GGAHTQLL
Ligand information
Ligand IDVMY
InChIInChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25)/t18-/m0/s1
InChIKeyUXRSVTXAGGLLHU-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1csc(n1)[C](C)(O)c2sc(Nc3ccn(Cc4c(F)cccc4F)n3)nn2
ACDLabs 12.01Fc1cccc(F)c1Cn4nc(Nc2nnc(s2)C(O)(c3nc(cs3)C)C)cc4
OpenEye OEToolkits 1.9.2Cc1csc(n1)[C@@](C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O
OpenEye OEToolkits 1.9.2Cc1csc(n1)C(C)(c2nnc(s2)Nc3ccn(n3)Cc4c(cccc4F)F)O
CACTVS 3.385Cc1csc(n1)[C@](C)(O)c2sc(Nc3ccn(Cc4c(F)cccc4F)n3)nn2
FormulaC18 H16 F2 N6 O S2
Name(1S)-1-(5-{[1-(2,6-DIFLUOROBENZYL)-1H-PYRAZOL-3-YL]AMINO}-1,3,4-THIADIAZOL-2-YL)-1-(4-METHYL-1,3-THIAZOL-2-YL)ETHANOL
ChEMBLCHEMBL3088172
DrugBank
ZINCZINC000095921165
PDB chain4bqp Chain E Residue 1271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bqp Methyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		F97 M98 Q100 M103 G104 M161
Binding residue
(residue number reindexed from 1)		F94 M95 Q97 M100 G101 M158
Annotation score1
Binding affinityMOAD: Kd=13.7nM
BindingDB: Kd=12nM,IC50=3.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y155 K162
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:4bqp, PDBe:4bqp, PDBj:4bqp
PDBsum4bqp
PubMed24107081
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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