Structure of PDB 4bqr Chain B Binding Site BS02

Receptor Information
>4bqr Chain B (length=262) 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
GEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDI
IYADGGAHTQLL
Ligand information
Ligand IDIBH
InChIInChI=1S/C16H14F2N4O2S2/c1-8-7-25-13(19-8)16(2,24)14-21-22-15(26-14)20-12(23)6-9-10(17)4-3-5-11(9)18/h3-5,7,24H,6H2,1-2H3,(H,20,22,23)/t16-/m0/s1
InChIKeyLBTQISHPRWJOLN-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1csc(n1)C(C)(C2=NNC(=NC(=O)Cc3c(cccc3F)F)S2)O
ACDLabs 12.01O=C(\N=C1/SC(=NN1)C(O)(c2nc(cs2)C)C)Cc3c(F)cccc3F
OpenEye OEToolkits 1.7.6Cc1csc(n1)[C@@](C)(C2=NN/C(=N/C(=O)Cc3c(cccc3F)F)/S2)O
CACTVS 3.370Cc1csc(n1)[C](C)(O)C2=NNC(S2)=NC(=O)Cc3c(F)cccc3F
CACTVS 3.370Cc1csc(n1)[C@](C)(O)C2=NNC(S2)=NC(=O)Cc3c(F)cccc3F
FormulaC16 H14 F2 N4 O2 S2
Name(NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide
ChEMBL
DrugBank
ZINCZINC000095921164
PDB chain4bqr Chain B Residue 1271 [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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PDB4bqr Methyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		F97 M98 Q100 M103 M199
Binding residue
(residue number reindexed from 1)		F96 M97 Q99 M102 M198
Annotation score1
Binding affinityMOAD: ic50=0.2uM
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:4bqr, PDBe:4bqr, PDBj:4bqr
PDBsum4bqr
PubMed24107081
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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