Structure of PDB 4uvi Chain B Binding Site BS01
Receptor Information
>4uvi Chain B (length=267) Species:
83332
(Mycobacterium tuberculosis H37Rv) [
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TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSA
IVGGAGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPA
TTGDIIYADGGAHTQLL
Ligand information
Ligand ID
NAD
InChI
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
BAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
Software
SMILES
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
Formula
C21 H27 N7 O14 P2
Name
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBL
CHEMBL1234613
DrugBank
DB14128
ZINC
PDB chain
4uvi Chain B Residue 1270 [
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Receptor-Ligand Complex Structure
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PDB
4uvi
Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
Resolution
1.73 Å
Binding residue
(original residue number in PDB)
G14 I16 S20 I21 F41 D64 V65 S94 I95 I122 M147 D148 F149 K165 A191 P193 I194 T196
Binding residue
(residue number reindexed from 1)
G13 I15 S19 I20 F40 D63 V64 S93 I94 I121 M146 D147 F148 K164 A190 P192 I193 T195
Annotation score
4
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
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:4uvi
,
PDBe:4uvi
,
PDBj:4uvi
PDBsum
4uvi
PubMed
UniProt
P9WGR1
|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)
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