Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T26623 Target Info
Target Name Aldose reductase (AKR1B1)
Synonyms Aldehyde reductase; AKR1B1
Target Type Successful Target
Gene Name AKR1B1
Biochemical Class Short-chain dehydrogenases reductase
UniProt ID
ALDR_HUMAN
Ligand General Information  Top
Ligand Name 2,6-Dichlorophenylacetic acid Ligand Info
Canonical SMILES C1=CC(=C(C(=C1)Cl)CC(=O)O)Cl
InChI 1S/C8H6Cl2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey SFAILOOQFZNOAU-UHFFFAOYSA-N
PubChem Compound ID 81058
Drug Binding Sites of Target  Top
PDB ID: 2IS7      Crystal Structure of Aldose Reductase complexed with Dichlorophenylacetic acid
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
ASRLLLNNGA
10
KMPILGLGTW
20
KSPPGQVTEA
30
VKVAIDVGYR
40
HIDCAHVYQN
50

ENEVGVAIQE
60
KLREQVVKRE
70
ELFIVSKLWC
80
TYHEKGLVKG
90
ACQKTLSDLK
100

LDYLDLYLIH
110
WPTGFKPGKE
120
FFPLDESNGV
130
VPSDTNILDT
140
WAAMEELVDE
150

GLVKAIGISN
160
FNHLQVEMIL
170
NKPGLKYKPA
180
VNQIECHPYL
190
TQEKLIQYCQ
200

SKGIVVTAYS
210
PLGSPDRPWA
220
KPEDPSLLED
230
PRIKAIAAKH
240
DKTTAQVLIR
250

FPMQRNLVVI
260
PKSVTPERIA
270
ENFKVFDFEL
280
SSQDMTTLLS
290
YNRNWRVCAL
300

LSCTSHKDYP
310
FHEEF
Residue
Distance (Å)
TRP20
3.472
VAL47
3.540
TYR48
2.776
TRP79
4.024
HIS110
2.690
Residue
Distance (Å)
TRP111
2.948
PHE122
3.913
TRP219
3.834
CYS298
3.518
LEU300
4.997
PDB ID: 2IPW      Crystal Structure of C298A W219Y Aldose Reductase complexed with Dichlorophenylacetic acid
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [1]
PDB Sequence
SRLLLNNGAK
11
MPILGLGTWK
21
SPPGQVTEAV
31
KVAIDVGYRH
41
IDCAHVYQNE
51

NEVGVAIQEK
61
LREQVVKREE
71
LFIVSKLWCT
81
YHEKGLVKGA
91
CQKTLSDLKL
101

DYLDLYLIHW
111
PTGFKPGKEF
121
FPLDNVVPSD
134
TNILDTWAAM
144
EELVDEGLVK
154

AIGISNFNHL
164
QVEMILNKPG
174
LKYKPAVNQI
184
ECHPYLTQEK
194
LIQYCQSKGI
204

VVTAYSPLGS
214
PDRPYAEDPS
226
LLEDPRIKAI
236
AAKHNKTTAQ
246
VLIRFPMQRN
256

LVVIPKSVTP
266
ERIAENFKVF
276
DFELSSQDMT
286
TLLSYNRNWR
296
VAALLSCTSH
306

KDYPFHEEF
Residue
Distance (Å)
TRP20
3.446
VAL47
3.656
TYR48
2.995
TRP79
4.295
Residue
Distance (Å)
HIS110
2.577
TRP111
2.990
PHE122
4.709
ALA298
3.381
References  Top
REF 1 Structural and thermodynamic studies of simple aldose reductase-inhibitor complexes. Bioorg Chem. 2006 Dec;34(6):424-44.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.