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 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid Ligand Info
Canonical SMILES C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(S2)CCC(=O)O
InChI 1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
InChIKey IHKCOKRMJRDWAL-UHFFFAOYSA-N
PubChem Compound ID 25210476
Drug Binding Sites of Target  Top
PDB ID: 4YU1      Human Aldose Reductase complexed with Schl12134 (3-[5-(3-nitrophenyl)-2-thienyl]propanoic acid) at 1.02 A
Method X-ray diffraction Resolution 1.02 Å Mutation No [1]
PDB Sequence
MASRILLNNG
9
AKMPILGLGT
19
WKSPPGQVTE
29
AVKVAIDVGY
39
RHIDCAHVYQ
49

NENEVGVAIQ
59
EKLREQVVKR
69
EELFIVSKLW
79
CTYHEKGLVK
89
GACQKTLSDL
99

KLDYLDLYLI
109
HWPTGFKPGK
119
EFFPLDESGN
129
VVPSDTNILD
139
TWAAMEELVD
149

EGLVKAIGIS
159
NFNHLQVEMI
169
LNKPGLKYKP
179
AVNQIECHPY
189
LTQEKLIQYC
199

QSKGIVVTAY
209
SPLGSPDRPW
219
AKPEDPSLLE
229
DPRIKAIAAK
239
HNKTTAQVLI
249

RFPMQRNLVV
259
IPKSVTPERI
269
AENFKVFDFE
279
LSSQDMTTLL
289
SYNRNWRVCA
299

LLSCTSHKDY
309
PFHEEF
Residue
Distance (Å)
TRP20
3.455
VAL47
3.738
TYR48
2.710
TRP79
3.711
CYS80
4.017
HIS110
2.766
TRP111
3.170
THR113
3.494
PHE115
3.849
Residue
Distance (Å)
PHE122
3.795
TRP219
3.856
CYS298
3.667
ALA299
3.680
LEU300
2.993
CYS303
3.375
TYR309
3.233
PRO310
3.727
PHE311
4.457
PDB ID: 3DN5      Aldose Reductase in complex with novel biarylic inhibitor
Method X-ray diffraction Resolution 1.45 Å Mutation No [2]
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
3.320
VAL47
3.831
TYR48
2.603
TRP79
3.806
CYS80
4.059
HIS110
2.732
TRP111
3.239
THR113
3.513
PHE115
3.489
Residue
Distance (Å)
PHE122
3.898
TRP219
3.388
CYS298
3.632
ALA299
3.626
LEU300
2.840
CYS303
3.359
TYR309
3.185
PRO310
3.768
PHE311
4.477
References  Top
REF 1 Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase
REF 2 Structure-based optimization of aldose reductase inhibitors originating from virtual screening. ChemMedChem. 2009 May;4(5):809-19.

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