Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T79068 Target Info
Target Name Bacterial Fatty acid synthetase I (Bact inhA)
Synonyms Enoyl-[acyl-carrier-protein] reductase [NADH]; Bacterial InhA
Target Type Successful Target
Gene Name Bact inhA
Biochemical Class CH-CH donor oxidoreductase
UniProt ID
INHA_MYCTU
Ligand General Information  Top
Ligand Name 2-Ethoxyethanol Ligand Info
Canonical SMILES CCOCCO
InChI 1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
InChIKey ZNQVEEAIQZEUHB-UHFFFAOYSA-N
PubChem Compound ID 8076
Drug Binding Sites of Target  Top
PDB ID: 5OIM      InhA (T2A mutant) complexed with ethyl 2-methyl-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate
Method X-ray diffraction Resolution 1.91 Å Mutation Yes [1]
PDB Sequence
GLLDGKRILV
12
SGIITDSSIA
22
FHIARVAQEQ
32
GAQLVLTGFD
42
RLRLIQRITD
52

RLPAKAPLLE
62
LDVQNEEHLA
72
SLAGRVTEAI
82
GAGNKLDGVV
92
HSIGFMPQTG
102

MGINPFFDAP
112
YADVSKGIHI
122
SAYSYASMAK
132
ALLPIMNPGG
142
SIVGMDFDPS
152

RAMPAYNWMT
162
VAKSALESVN
172
RFVAREAGKY
182
GVRSNLVAAG
192
PIRTLAMSAI
202

VGGALGEEAG
212
AQIQLLEEGW
222
DQRAPIGWNM
232
KDATPVAKTV
242
CALLSDWLPA
252

TTGDIIYADG
262
GAHTQLL
Residue
Distance (Å)
ASP18
4.857
SER19
2.662
SER20
4.701
HIS24
3.406
ARG27
4.486
SER152
3.604
ARG153
4.349
ILE194
3.473
ARG195
3.433
Residue
Distance (Å)
THR196
3.694
LEU197
3.773
SER200
3.420
MET232
4.915
LYS233
3.011
ASP234
3.435
ALA235
2.896
THR236
3.565
PDB ID: 5OIL      InhA (T2A mutant) complexed with 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea
Method X-ray diffraction Resolution 2.76 Å Mutation Yes [1]
PDB Sequence
GLLDGKRILV
12
SGIITDSSIA
22
FHIARVAQEQ
32
GAQLVLTGFD
42
RLRLIQRITD
52

RLPAKAPLLE
62
LDVQNEEHLA
72
SLAGRVTEAI
82
GAGNKLDGVV
92
HSIGFMPQTG
102

MGINPFFDAP
112
YADVSKGIHI
122
SAYSYASMAK
132
ALLPIMNPGG
142
SIVGMDFDPS
152

RAMPAYNWMT
162
VAKSALESVN
172
RFVAREAGKY
182
GVRSNLVAAG
192
PIRTLAMSAI
202

VGGALGEEAG
212
AQIQLLEEGW
222
DQRAPIGWNM
232
KDATPVAKTV
242
CALLSDWLPA
252

TTGDIIYADG
262
GAHTQLL
Residue
Distance (Å)
ASP18
4.854
SER19
3.268
HIS24
3.285
ARG27
4.711
ILE194
4.067
ARG195
3.557
Residue
Distance (Å)
THR196
4.453
LYS233
2.909
ASP234
3.469
ALA235
3.208
THR236
4.301
References  Top
REF 1 Screening of a Novel Fragment Library with Functional Complexity against Mycobacterium tuberculosis InhA. ChemMedChem. 2018 Apr 6;13(7):672-677.

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