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 T65570 Target Info
Target Name Alcohol dehydrogenase 1A (ADH1A)
Synonyms Alcohol dehydrogenase subunit alpha; ADH1
Target Type Successful Target
Gene Name ADH1A
UniProt ID
ADH1A_HUMAN
Ligand General Information  Top
Ligand Name Nicotinamide-Adenine-Dinucleotide Ligand Info
Canonical SMILES C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
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
PubChem Compound ID 5892
Drug Binding Sites of Target  Top
PDB ID: 1U3T      Crystal Structure of Human Alcohol Dehydrogenase Alpha-Alpha Isoform Complexed with N-Cyclopentyl-N-Cyclobutylformamide Determined to 2.5 Angstrom Resolution
Method X-ray diffraction Resolution 2.49 Å Mutation No [1]
PDB Sequence
STAGKVIKCK
10
AAVLWELKKP
20
FSIEEVEVAP
30
PKAHEVRIKM
40
VAVGICGTDD
50

HVVSGTMVTP
60
LPVILGHEAA
70
GIVESVGEGV
80
TTVKPGDKVI
90
PLAIPQCGKC
100

RICKNPESNY
110
CLKNDVSNPQ
120
GTLQDGTSRF
130
TCRRKPIHHF
140
LGISTFSQYT
150

VVDENAVAKI
160
DAASPLEKVC
170
LIGCGFSTGY
180
GSAVNVAKVT
190
PGSTCAVFGL
200

GGVGLSAIMG
210
CKAAGAARII
220
AVDINKDKFA
230
KAKELGATEC
240
INPQDYKKPI
250

QEVLKEMTDG
260
GVDFSFEVIG
270
RLDTMMASLL
280
CCHEACGTSV
290
IVGVPPDSQN
300

LSMNPMLLLT
310
GRTWKGAILG
320
GFKSKECVPK
330
LVADFMAKKF
340
SLDALITHVL
350

PFEKINEGFD
360
LLHSGKSIRT
370
ILMF
Residue
Distance (Å)
CYS46
3.761
GLY47
3.036
THR48
2.633
HIS51
3.077
CYS174
3.391
THR178
3.239
GLY199
3.516
LEU200
3.257
GLY201
3.415
GLY202
3.268
VAL203
3.195
GLY204
4.101
VAL222
4.219
ASP223
2.624
ILE224
3.510
ASN225
3.945
LYS228
3.110
Residue
Distance (Å)
PRO243
4.873
VAL268
3.514
ILE269
3.077
GLY270
3.842
ARG271
3.818
THR274
4.022
VAL292
2.982
GLY293
3.461
VAL294
2.761
ALA317
3.246
ILE318
3.520
LEU319
2.985
GLY320
4.921
LEU362
3.457
ILE368
4.655
ARG369
2.799
PDB ID: 1HSO      HUMAN ALPHA ALCOHOL DEHYDROGENASE (ADH1A)
Method X-ray diffraction Resolution 2.50 Å Mutation No [2]
PDB Sequence
STAGKVIKCK
10
AAVLWELKKP
20
FSIEEVEVAP
30
PKAHEVRIKM
40
VAVGICGTDD
50

HVVSGTMVTP
60
LPVILGHEAA
70
GIVESVGEGV
80
TTVKPGDKVI
90
PLAIPQCGKC
100

RICKNPESNY
110
CLKNDVSNPQ
120
GTLQDGTSRF
130
TCRRKPIHHF
140
LGISTFSQYT
150

VVDENAVAKI
160
DAASPLEKVC
170
LIGCGFSTGY
180
GSAVNVAKVT
190
PGSTCAVFGL
200

GGVGLSAIMG
210
CKAAGAARII
220
AVDINKDKFA
230
KAKELGATEC
240
INPQDYKKPI
250

QEVLKEMTDG
260
GVDFSFEVIG
270
RLDTMMASLL
280
CCHEACGTSV
290
IVGVPPDSQN
300

LSMNPMLLLT
310
GRTWKGAILG
320
GFKSKECVPK
330
LVADFMAKKF
340
SLDALITHVL
350

PFEKINEGFD
360
LLHSGKSIRT
370
ILMF
Residue
Distance (Å)
ILE45
4.904
CYS46
3.552
GLY47
3.000
THR48
2.876
HIS51
3.024
CYS174
3.229
THR178
3.435
GLY199
3.551
LEU200
3.463
GLY201
3.387
GLY202
3.384
VAL203
3.056
GLY204
4.215
VAL222
4.272
ASP223
2.655
ILE224
3.609
ASN225
3.806
Residue
Distance (Å)
LYS228
3.031
PRO243
4.663
VAL268
3.197
ILE269
2.832
GLY270
3.971
ARG271
3.585
THR274
3.997
VAL292
2.952
GLY293
3.501
VAL294
3.199
ALA317
3.183
ILE318
3.522
LEU319
3.149
LEU362
3.577
ILE368
4.435
ARG369
2.989
References  Top
REF 1 Structure of three class I human alcohol dehydrogenases complexed with isoenzyme specific formamide inhibitors. Biochemistry. 2004 Oct 5;43(39):12555-62.
REF 2 Three-dimensional structures of the three human class I alcohol dehydrogenases. Protein Sci. 2001 Apr;10(4):697-706.

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