Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | NADPH | Ligand Info | |||
| Canonical SMILES | C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O | ||||
| InChI | 1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | ||||
| InChIKey | ACFIXJIJDZMPPO-NNYOXOHSSA-N | ||||
| PubChem Compound ID | 5884 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1US0 Human Aldose Reductase in complex with NADP+ and the inhibitor IDD594 at 0.66 Angstrom | ||||||
| Method | X-ray diffraction | Resolution | 0.66 Å | Mutation | No | [1] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHE
|
|||||
|
|
GLY18
3.318
THR19
3.209
TRP20
2.898
LYS21
2.828
ASP43
2.677
TYR48
3.166
LYS77
3.673
HIS110
3.459
TRP111
3.595
SER159
2.834
ASN160
2.885
GLN183
2.898
TYR209
3.189
SER210
2.799
PRO211
3.335
LEU212
2.817
GLY213
3.341
|
|||||
| PDB ID: 2QXW Perdeuterated alr2 in complex with idd594 | ||||||
| Method | X-ray diffraction | Resolution | 0.80 Å | Mutation | No | [2] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFH
|
|||||
|
|
GLY18
3.335
THR19
3.223
TRP20
2.908
LYS21
2.846
ASP43
2.675
TYR48
3.147
LYS77
3.671
HIS110
3.451
TRP111
3.606
SER159
2.823
ASN160
2.898
GLN183
2.890
TYR209
3.170
SER210
2.798
PRO211
3.334
LEU212
2.815
GLY213
3.341
|
|||||
| PDB ID: 2I16 Human aldose reductase in complex with NADP+ and the inhibitor IDD594 at temperature of 15K | ||||||
| Method | X-ray diffraction | Resolution | 0.81 Å | Mutation | No | [3] |
| PDB Sequence |
MASRILLNNG
10 AKMPILGLGT20 WKSPPGQVTE30 AVKVAIDVGY40 RHIDCAHVYQ50 NENEVGVAIQ 60 EKLREQVVKR70 EELFIVSKLW80 CTYHEKGLVK90 GACQKTLSDL100 KLDYLDLYLI 110 HWPTGFKPGK120 EFFPLDESGN130 VVPSDTNILD140 TWAAMEELVD150 EGLVKAIGIS 160 NFNHLQVEMI170 LNKPGLKYKP180 AVNQIECHPY190 LTQEKLIQYC200 QSKGIVVTAY 210 SPLGSPDRPW220 AKPDPSLLED231 PRIKAIAAKH241 NKTTAQVLIR251 FPMQRNLVVI 261 PKSVTPERIA271 ENFKVFDFEL281 SSQDMTTLLS291 YNRNWRVCAL301 LSCTSHKDYP 311 FHE
|
|||||
|
|
GLY19
3.328
THR20
3.205
TRP21
2.910
LYS22
2.839
ASP44
2.673
TYR49
3.160
LYS78
3.672
HIS111
3.452
TRP112
3.599
SER160
2.830
ASN161
2.891
GLN184
2.895
TYR210
3.190
SER211
2.804
PRO212
3.336
LEU213
2.820
GLY214
3.340
|
|||||
| PDB ID: 2I17 Human aldose reductase in complex with NADP+ and the inhibitor IDD594 at temperature of 60K | ||||||
| Method | X-ray diffraction | Resolution | 0.81 Å | Mutation | No | [3] |
| PDB Sequence |
MASRILLNNG
10 AKMPILGLGT20 WKSPPGQVTE30 AVKVAIDVGY40 RHIDCAHVYQ50 NENEVGVAIQ 60 EKLREQVVKR70 EELFIVSKLW80 CTYHEKGLVK90 GACQKTLSDL100 KLDYLDLYLI 110 HWPTGFKPGK120 EFFPLDESGN130 VVPSDTNILD140 TWAAMEELVD150 EGLVKAIGIS 160 NFNHLQVEMI170 LNKPGLKYKP180 AVNQIECHPY190 LTQEKLIQYC200 QSKGIVVTAY 210 SPLGSPDRPW220 AKPDPSLLED231 PRIKAIAAKH241 NKTTAQVLIR251 FPMQRNLVVI 261 PKSVTPERIA271 ENFKVFDFEL281 SSQDMTTLLS291 YNRNWRVCAL301 LSCTSHKDYP 311 FHE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:19 or .A:20 or .A:21 or .A:22 or .A:44 or .A:49 or .A:78 or .A:111 or .A:112 or .A:160 or .A:161 or .A:184 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:217 or .A:229 or .A:246 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:266 or .A:269 or .A:272 or .A:273 or .A:298 or .A:299; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY19
3.326
THR20
3.213
TRP21
2.912
LYS22
2.834
ASP44
2.676
TYR49
3.164
LYS78
3.675
HIS111
3.449
TRP112
3.592
SER160
2.832
ASN161
2.895
GLN184
2.903
TYR210
3.191
SER211
2.805
PRO212
3.342
LEU213
2.823
GLY214
3.340
|
|||||
| PDB ID: 2PF8 Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution is equal to concentration of IDD594. | ||||||
| Method | X-ray diffraction | Resolution | 0.85 Å | Mutation | No | [4] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHEEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:43 or .A:48 or .A:77 or .A:110 or .A:111 or .A:159 or .A:160 or .A:183 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:228 or .A:245 or .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:271 or .A:272 or .A:297 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY18
3.330
THR19
3.230
TRP20
2.921
LYS21
2.846
ASP43
2.685
TYR48
3.215
LYS77
3.713
HIS110
3.475
TRP111
3.688
SER159
2.844
ASN160
2.895
GLN183
2.905
TYR209
3.173
SER210
2.810
PRO211
3.345
LEU212
2.840
GLY213
3.343
|
|||||
| PDB ID: 2PFH Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution is less than concentration of IDD594. | ||||||
| Method | X-ray diffraction | Resolution | 0.85 Å | Mutation | No | [4] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:43 or .A:44 or .A:48 or .A:77 or .A:110 or .A:111 or .A:159 or .A:160 or .A:183 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:228 or .A:245 or .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:271 or .A:272 or .A:297 or .A:298; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY18
3.450
THR19
3.189
TRP20
2.865
LYS21
2.834
ASP43
2.633
CYS44
4.994
TYR48
3.149
LYS77
3.656
HIS110
3.369
TRP111
3.762
SER159
2.851
ASN160
2.945
GLN183
3.006
TYR209
3.154
SER210
2.831
PRO211
3.340
LEU212
2.821
|
|||||
| PDB ID: 2PEV Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution exceeds concentration of IDD594. | ||||||
| Method | X-ray diffraction | Resolution | 0.90 Å | Mutation | No | [4] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHEEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:43 or .A:48 or .A:77 or .A:110 or .A:111 or .A:159 or .A:160 or .A:183 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:228 or .A:245 or .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:271 or .A:272 or .A:297 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY18
3.322
THR19
3.222
TRP20
2.895
LYS21
2.831
ASP43
2.692
TYR48
3.256
LYS77
3.728
HIS110
3.470
TRP111
3.783
SER159
2.841
ASN160
2.888
GLN183
2.926
TYR209
3.156
SER210
2.820
PRO211
3.339
LEU212
2.841
GLY213
3.342
|
|||||
| PDB ID: 3GHR Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. First stage of radiation damage | ||||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHEEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:43 or .A:48 or .A:77 or .A:110 or .A:111 or .A:159 or .A:160 or .A:183 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:228 or .A:245 or .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:271 or .A:272 or .A:297 or .A:298; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY18
3.326
THR19
3.242
TRP20
2.902
LYS21
2.831
ASP43
2.680
TYR48
3.177
LYS77
3.695
HIS110
3.487
TRP111
3.639
SER159
2.840
ASN160
2.902
GLN183
2.887
TYR209
3.141
SER210
2.825
PRO211
3.355
LEU212
2.840
GLY213
3.346
|
|||||
| PDB ID: 3GHS Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. Second stage of radiation damage. | ||||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [5] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHEEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:43 or .A:48 or .A:77 or .A:110 or .A:111 or .A:159 or .A:160 or .A:183 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:228 or .A:245 or .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:271 or .A:272 or .A:297 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY18
3.330
THR19
3.238
TRP20
2.908
LYS21
2.834
ASP43
2.683
TYR48
3.167
LYS77
3.691
HIS110
3.482
TRP111
3.656
SER159
2.843
ASN160
2.905
GLN183
2.880
TYR209
3.141
SER210
2.818
PRO211
3.355
LEU212
2.834
GLY213
3.351
|
|||||
| PDB ID: 3GHT Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. Third stage of radiation damage. | ||||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [5] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHEEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:43 or .A:48 or .A:77 or .A:110 or .A:111 or .A:159 or .A:160 or .A:183 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:228 or .A:245 or .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:271 or .A:272 or .A:297 or .A:298; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY18
3.328
THR19
3.220
TRP20
2.921
LYS21
2.839
ASP43
2.682
TYR48
3.165
LYS77
3.747
HIS110
3.467
TRP111
3.702
SER159
2.824
ASN160
2.922
GLN183
2.883
TYR209
3.130
SER210
2.818
PRO211
3.341
LEU212
2.844
GLY213
3.346
|
|||||
| PDB ID: 3GHU Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. Forth stage of radiation damage. | ||||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [5] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHEEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:43 or .A:48 or .A:77 or .A:110 or .A:111 or .A:159 or .A:160 or .A:183 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:228 or .A:245 or .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:271 or .A:272 or .A:297 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY18
3.366
THR19
3.230
TRP20
2.931
LYS21
2.815
ASP43
2.668
TYR48
3.209
LYS77
3.767
HIS110
3.471
TRP111
3.735
SER159
2.820
ASN160
2.908
GLN183
2.873
TYR209
3.135
SER210
2.817
PRO211
3.380
LEU212
2.838
GLY213
3.369
|
|||||
| PDB ID: 2F2K Aldose reductase tertiary complex with NADPH and DEG | ||||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [6] |
| PDB Sequence |
ASRLLLNNGA
10 KMPILGLGTW20 KSPPGQVTEA30 VKVAIDVGYR40 HIDCAHVYQN50 ENEVGVAIQE 60 KLREQVVKRE70 ELFIVSKLWC80 TYHEKGLVKG90 ACQKTLSDLK100 LDYLDLYLIH 110 WPTGFKPGKE120 FFPLDESGNV130 VPSDTNILDT140 WAAMEELVDE150 GLVKAIGISN 160 FNHLQVEMIL170 NKPGLKYKPA180 VNQIECHPYL190 TQEKLIQYCQ200 SKGIVVTAYS 210 PLGSPDRPWA220 KPEDPSLLED230 PRIKAIAAKH240 NKTTAQVLIR250 FPMQRNLVVI 260 PKSVTPERIA270 ENFKVFDFEL280 SSQDMTTLLS290 YNRNWRVCAL300 LSCTSHKDYP 310 FHEEF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:43 or .A:48 or .A:77 or .A:110 or .A:111 or .A:159 or .A:160 or .A:183 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:228 or .A:245 or .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:271 or .A:272 or .A:298; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY18
3.243
THR19
3.271
TRP20
2.882
ASP43
2.631
TYR48
3.344
LYS77
3.800
HIS110
3.273
TRP111
3.884
SER159
2.696
ASN160
2.751
GLN183
2.942
TYR209
3.150
SER210
2.614
PRO211
3.385
LEU212
2.809
GLY213
3.336
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| PDB ID: 1ABN THE CRYSTAL STRUCTURE OF THE ALDOSE REDUCTASE NADPH BINARY COMPLEX | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [7] |
| PDB Sequence |
SRLLLNNGAK
11 MPILGLGTWK21 SPPGQVTEAV31 KVAIDVGYRH41 IDCAHVYQNE51 NEVGVAIQEK 61 LREQVVKREE71 LFIVSKLWCT81 YHEKGLVKGA91 CQKTLSDLKL101 DYLDLYLIHW 111 PTGFKPGKEF121 FPLDESGNVV131 PSDTNILDTW141 AAMEELVDEG151 LVKAIGISNF 161 NHLQVEMILN171 KPGLKYKPAV181 NQIECHPYLT191 QEKLIQYCQS201 KGIVVTAYSP 211 LGSPDDPRIK234 AIAAKHNKTT244 AQVLIRFPMQ254 RNLVVIPKSV264 TPERIAENFK 274 VFDFELSSQD284 MTTLLSYNRN294 WRVSALLSCT304 SHKDYPFHEE314 F |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:18 or .A:43 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:245 or .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:272; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1Z3N Human aldose reductase in complex with NADP+ and the inhibitor lidorestat at 1.04 angstrom | ||||||
| Method | X-ray diffraction | Resolution | 1.04 Å | Mutation | No | [8] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHEEF
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:43 or .A:48 or .A:77 or .A:110 or .A:111 or .A:159 or .A:160 or .A:183 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:228 or .A:245 or .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:271 or .A:272 or .A:298; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY18
3.296
THR19
3.284
TRP20
2.951
LYS21
2.840
ASP43
2.683
TYR48
3.327
LYS77
3.797
HIS110
3.613
TRP111
3.655
SER159
2.860
ASN160
2.944
GLN183
2.891
TYR209
3.150
SER210
2.802
PRO211
3.404
LEU212
2.881
|
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| PDB ID: 3G5E Human aldose reductase complexed with IDD 740 inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [9] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHEEF
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NDP or .NDP2 or .NDP3 or :3NDP;style chemicals stick;color identity;select .A:18 or .A:19 or .A:20 or .A:21 or .A:43 or .A:48 or .A:77 or .A:110 or .A:111 or .A:159 or .A:160 or .A:183 or .A:209 or .A:210 or .A:211 or .A:212 or .A:213 or .A:214 or .A:215 or .A:216 or .A:228 or .A:245 or .A:260 or .A:261 or .A:262 or .A:263 or .A:264 or .A:265 or .A:268 or .A:271 or .A:272 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY18
3.349
THR19
3.219
TRP20
2.932
LYS21
2.782
ASP43
2.619
TYR48
3.361
LYS77
3.683
HIS110
3.578
TRP111
3.677
SER159
2.822
ASN160
2.890
GLN183
2.969
TYR209
3.210
SER210
2.792
PRO211
3.383
LEU212
2.913
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Ultrahigh resolution drug design I: details of interactions in human aldose reductase-inhibitor complex at 0.66 A. Proteins. 2004 Jun 1;55(4):792-804. | ||||
| REF 2 | Quantum model of catalysis based on a mobile proton revealed by subatomic x-ray and neutron diffraction studies of h-aldose reductase. Proc Natl Acad Sci U S A. 2008 Feb 12;105(6):1844-8. | ||||
| REF 3 | Ultrahigh-resolution study of protein atomic displacement parameters at cryotemperatures obtained with a helium cryostat. Acta Crystallogr D Biol Crystallogr. 2006 Dec;62(Pt 12):1535-44. | ||||
| REF 4 | Crystal packing modifies ligand binding affinity: the case of aldose reductase. Proteins. 2012 Nov;80(11):2552-61. | ||||
| REF 5 | X-ray-radiation-induced cooperative atomic movements in protein. J Mol Biol. 2009 Apr 17;387(5):1092-105. | ||||
| REF 6 | Structure of a glutathione conjugate bound to the active site of aldose reductase. Proteins. 2006 Jul 1;64(1):101-10. | ||||
| REF 7 | The crystal structure of the aldose reductase.NADPH binary complex. J Biol Chem. 1992 Dec 5;267(34):24841-7. | ||||
| REF 8 | Discovery of 3-[(4,5,7-trifluorobenzothiazol-2-yl)methyl]indole-N-acetic acid (lidorestat) and congeners as highly potent and selective inhibitors ... J Med Chem. 2005 May 5;48(9):3141-52. | ||||
| REF 9 | Discovery of [3-(4,5,7-trifluoro-benzothiazol-2-ylmethyl)-pyrrolo[2,3-b]pyridin-1-yl]acetic acids as highly potent and selective inhibitors of aldose reductase for treatment of chronic diabetic complications. Bioorg Med Chem Lett. 2009 Apr 1;19(7):2006-8. | ||||
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