Structure of PDB 4bqp Chain D Binding Site BS02

Receptor Information
>4bqp Chain D (length=268) Species: 83332 (Mycobacterium tuberculosis H37Rv) [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 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 D 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)		G96 F97 M98 M103 G104 Y158 M161 A198 M199
Binding residue
(residue number reindexed from 1)		G95 F96 M97 M102 G103 Y157 M160 A197 M198
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) 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:4bqp, PDBe:4bqp, PDBj:4bqp
PDBsum4bqp
PubMed24107081
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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