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 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 (R)-Sulindac Ligand Info
Canonical SMILES CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O
InChI 1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m1/s1
InChIKey MLKXDPUZXIRXEP-LQVWSKNFSA-N
PubChem Compound ID 16046677
Drug Binding Sites of Target  Top
PDB ID: 3U2C      Aldose reductase in complex with NSAID-type inhibitor at 1.0 A resolution
Method X-ray diffraction Resolution 1.00 Å Mutation No [1]
PDB Sequence
ASRILLNNGA
10
KMPILGLGTW
20
KSPPGQVTEA
30
VKVAIDVGYR
40
HIDCAHVYQN
50

ENEVGVAIQE
60
KLREQVVKRE
70
ELFIVSKLWC
80
TYHEKGLVKG
90
ACQKTLSDLK
100

LDYLDLYLIH
110
WPTGFKPGKE
120
FFPLDESGNV
130
VPSDTNILDT
140
WAAMEELVDE
150

GLVKAIGISN
160
FNHLQVEMIL
170
NKPGLKYKPA
180
VNQIECHPYL
190
TQEKLIQYCQ
200

SKGIVVTAYS
210
PLGSPDRPWA
220
KPEDPSLLED
230
PRIKAIAAKH
240
NKTTAQVLIR
250

FPMQRNLVVI
260
PKSVTPERIA
270
ENFKVFDFEL
280
SSQDMTTLLS
290
YNRNWRVCAL
300

LSCTSHKDYP
310
FHEEF
Residue
Distance (Å)
TRP20
3.026
VAL47
3.134
TYR48
2.518
HIS110
2.693
TRP111
3.924
PHE122
3.256
Residue
Distance (Å)
LEU124
4.106
TRP219
3.695
CYS298
3.625
LEU300
4.080
SER302
3.599
PDB ID: 3RX3      Crystal Structure of Human Aldose Reductase Complexed with Sulindac
Method X-ray diffraction Resolution 1.90 Å Mutation No [2]
PDB Sequence
SHMASRLLLN
7
NGAKMPILGL
17
GTWKSPPGQV
27
TEAVKVAIDV
37
GYRHIDCAHV
47

YQNENEVGVA
57
IQEKLREQVV
67
KREELFIVSK
77
LWCTYHEKGL
87
VKGACQKTLS
97

DLKLDYLDLY
107
LIHWPTGFKP
117
GKEFFPLDES
127
GNVVPSDTNI
137
LDTWAAMEEL
147

VDEGLVKAIG
157
ISNFNHLQVE
167
MILNKPGLKY
177
KPAVNQIECH
187
PYLTQEKLIQ
197

YCQSKGIVVT
207
AYSPLGSPDR
217
PWAKPEDPSL
227
LEDPRIKAIA
237
AKHNKTTAQV
247

LIRFPMQRNL
257
VVIPKSVTPE
267
RIAENFKVFD
277
FELSSQDMTT
287
LLSYNRNWRV
297

CALLSCTSHK
307
DYPFHEEF
Residue
Distance (Å)
TRP20
3.191
VAL47
3.080
TYR48
2.856
TRP79
4.269
HIS110
2.926
TRP111
3.051
Residue
Distance (Å)
PHE122
3.216
TRP219
3.935
CYS298
3.443
LEU300
3.896
SER302
2.622
References  Top
REF 1 An old NSAID revisited: crystal structure of aldose reductase in complex with sulindac at 1.0 ? supports a novel mechanism for its anticancer and antiproliferative effects. ChemMedChem. 2011 Dec 9;6(12):2155-7.
REF 2 The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase. FEBS Lett. 2012 Jan 2;586(1):55-9.

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