Structure of PDB 7e48 Chain B Binding Site BS01
Receptor Information
>7e48 Chain B (length=267) Species:
83332
(Mycobacterium tuberculosis H37Rv) [
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GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITD
RLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTG
MGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPS
RAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAI
VGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPA
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
7e48 Chain B Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
7e48
Inhibition of Mycobacterium tuberculosis InhA by 3-nitropropanoic acid.
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
G14 I15 I16 S20 I21 F41 D64 V65 S94 I95 G96 I122 M147 D148 F149 K165 A191 P193 I194 T196
Binding residue
(residue number reindexed from 1)
G12 I13 I14 S18 I19 F39 D62 V63 S92 I93 G94 I120 M145 D146 F147 K163 A189 P191 I192 T194
Annotation score
4
Enzymatic activity
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:7e48
,
PDBe:7e48
,
PDBj:7e48
PDBsum
7e48
PubMed
34677871
UniProt
P9WGR1
|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)
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