Structure of PDB 5vrl Chain A Binding Site BS01

Receptor Information
>5vrl Chain A (length=264) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSA
IVGGEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTG
DIIYADGGAHTQLL
Ligand information
Ligand ID9JA
InChIInChI=1S/C17H18BF3N3O6S/c1-2-31(28,29)24-18(25,26)15-8-14(5-3-11(15)9-22-24)30-16-6-4-13(17(19,20)21)7-12(16)10-23-27/h3-8,10,22,25-27H,2,9H2,1H3/b23-10+
InChIKeyMTDIXAKABVYTBV-AUEPDCJTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6B1(c2cc(ccc2CNN1S(=O)(=O)CC)Oc3ccc(cc3C=NO)C(F)(F)F)(O)O
CACTVS 3.385CC[S](=O)(=O)N1NCc2ccc(Oc3ccc(cc3\C=N\O)C(F)(F)F)cc2[B]1(O)O
OpenEye OEToolkits 2.0.6B1(c2cc(ccc2CNN1S(=O)(=O)CC)Oc3ccc(cc3/C=N/O)C(F)(F)F)(O)O
CACTVS 3.385CC[S](=O)(=O)N1NCc2ccc(Oc3ccc(cc3C=NO)C(F)(F)F)cc2[B]1(O)O
FormulaC17 H18 B F3 N3 O6 S
Name(~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
ChEMBL
DrugBank
ZINC
PDB chain5vrl Chain A Residue 300 [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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PDB5vrl Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G99 D151 F152 Y161 K168 P196 I197 R198 M202 E222
Binding residue
(residue number reindexed from 1)		G95 D147 F148 Y157 K164 P192 I193 R194 M198 E214
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.11,Kd=77nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y161 K168
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:5vrl, PDBe:5vrl, PDBj:5vrl
PDBsum5vrl
PubMed30456352
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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