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 | Zopolrestat | Ligand Info | |||
| Canonical SMILES | C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O | ||||
| InChI | 1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27) | ||||
| InChIKey | BCSVCWVQNOXFGL-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 1613 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3M0I Human Aldose Reductase mutant T113V in complex with Zopolrestat | ||||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | Yes | [1] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPVGFKPGK119 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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|
|
||||||
| PDB ID: 3LEN Human Aldose Reductase mutant T113S complexed with Zopolrestat | ||||||
| Method | X-ray diffraction | Resolution | 1.21 Å | Mutation | Yes | [1] |
| PDB Sequence |
SRILLNNGAK
11 MPILGLGTWK21 SPPGQVTEAV31 KVAIDVGYRH41 IDCAHVYQNE51 NEVGVAIQEK 61 LREQVVKREE71 LFIVSKLWCT81 YHEKGLVKGA91 CQKTLSDLKL101 DYLDLYLIHW 111 PSGFKPGKEF121 FPLDESGNVV131 PSDTNILDTW141 AAMEELVDEG151 LVKAIGISNF 161 NHLQVEMILN171 KPGLKYKPAV181 NQIECHPYLT191 QEKLIQYCQS201 KGIVVTAYSP 211 LGSPDRPWAK221 PEDPSLLEDP231 RIKAIAAKHN241 KTTAQVLIRF251 PMQRNLVVIP 261 KSVTPERIAE271 NFKVFDFELS281 SQDMTTLLSY291 NRNWRVCALL301 SCTSHKDYPF 311 HEEF
|
|||||
|
|
||||||
| PDB ID: 2FZ8 Human Aldose reductase complexed with inhibitor zopolrestat at 1.48 A(1 day soaking). | ||||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [2] |
| PDB Sequence |
ASRILLNNGA
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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|
|
||||||
| PDB ID: 2PDI Human aldose reductase mutant L300A complexed with zopolrestat at 1.55 A. | ||||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [3] |
| PDB Sequence |
ASRILLNNGA
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 YNRNWRVCAA300 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 .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:306 or .A:308 or .A:309 or .A:310 or .A:311; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP20
3.234
VAL47
4.036
TYR48
2.717
TRP79
3.940
CYS80
4.177
HIS110
2.605
TRP111
2.987
PRO112
4.076
THR113
3.123
PHE115
3.969
PHE122
3.630
|
|||||
| PDB ID: 2PDF Human aldose reductase mutant L300P complexed with zopolrestat. | ||||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | Yes | [3] |
| PDB Sequence |
SRILLNNGAK
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 LGSPDRPWAK221 PEDPSLLEDP231 RIKAIAAKHN241 KTTAQVLIRF251 PMQRNLVVIP 261 KSVTPERIAE271 NFKVFDFELS281 SQDMTTLLSY291 NRNWRVCAPL301 SCTSHKDYPF 311 HEEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:77 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:309 or .A:310 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 2HVN Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation after one day (1day_cocryst) | ||||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [2] |
| PDB Sequence |
ASRILLNNGA
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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:306 or .A:309 or .A:310 or .A:311; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 2HV5 Human Aldose Reductase complexed with inhibitor zopolrestat after three days soaking (3days_soaked_3) | ||||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [2] |
| PDB Sequence |
SRILLNNGAK
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 LGSPDRPWAK221 PEDPSLLEDP231 RIKAIAAKHN241 KTTAQVLIRF251 PMQRNLVVIP 261 KSVTPERIAE271 NFKVFDFELS281 SQDMTTLLSY291 NRNWRVCALL301 SCTSHKDYPF 311 HEEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:306 or .A:308 or .A:309 or .A:310 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP20
3.099
VAL47
3.997
TYR48
2.734
TRP79
4.030
CYS80
4.243
HIS110
2.686
TRP111
2.892
PRO112
4.471
THR113
3.205
PHE115
3.936
PHE122
3.474
|
|||||
| PDB ID: 2DUX Crystal structure of human Aldose Reductase complexed with zopolrestat after 3 days soaking (3days_soaked_1) | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [2] |
| PDB Sequence |
ASRILLNNGA
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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:306 or .A:308 or .A:309 or .A:310 or .A:311; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP20
3.162
VAL47
4.087
TYR48
2.715
TRP79
4.006
CYS80
4.401
HIS110
2.679
TRP111
2.908
PRO112
4.249
THR113
3.313
PHE115
3.989
PHE122
3.576
|
|||||
| PDB ID: 2DUZ Human Aldose Reductase complexed with inhibitor zopolrestat after 3 days soaking (3days_soaked_2) | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [2] |
| PDB Sequence |
ASRILLNNGA
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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:306 or .A:309 or .A:310 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 2FZ9 Human Aldose Reductase complexed with inhibitor zopolrestat after six days soaking. | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [2] |
| PDB Sequence |
ASRILLNNGA
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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:306 or .A:308 or .A:309 or .A:310 or .A:311; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP20
3.137
VAL47
4.066
TYR48
2.683
TRP79
4.015
CYS80
4.295
HIS110
2.685
TRP111
2.884
PRO112
4.288
THR113
3.005
PHE115
3.955
PHE122
3.538
|
|||||
| PDB ID: 2PD5 Human aldose reductase mutant V47I complexed with zopolrestat | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [3] |
| PDB Sequence |
ASRILLNNGA
10 KMPILGLGTW20 KSPPGQVTEA30 VKVAIDVGYR40 HIDCAHIYQN50 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:306 or .A:308 or .A:309 or .A:310 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP20
3.102
ILE47
3.873
TYR48
2.646
TRP79
3.963
CYS80
4.309
HIS110
2.687
TRP111
3.099
PRO112
3.982
THR113
3.233
PHE115
3.899
PHE122
3.436
|
|||||
| PDB ID: 2PDB Human aldose reductase mutant F121P complexed with zopolrestat. | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [3] |
| PDB Sequence |
ASRILLNNGA
10 KMPILGLGTW20 KSPPGQVTEA30 VKVAIDVGYR40 HIDCAHVYQN50 ENEVGVAIQE 60 KLREQVVKRE70 ELFIVSKLWC80 TYHEKGLVKG90 ACQKTLSDLK100 LDYLDLYLIH 110 WPTGFKPGKE120 PFPLDESGNV130 VPSDTNILDT140 WAAMEELVDE150 GLVKAIGISN 160 FNHLQVEMIL170 NKPGLKYKPA180 VNQIECHPYL190 TQEKLIQYCQ200 SKGIVVTAYS 210 PLGSPDRPWA220 KPEDPSLLED230 PRIKAIAAKH240 NKTTAQVLIR250 FPMQRNLVVI 260 PKSVTPERIA270 ENFKVFDFEL280 SSQDMTTLLS290 YNRNWRVCAL300 LSCTSHKDYP 310 FHEEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:306 or .A:309 or .A:310 or .A:311; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 2DV0 Human Aldose Reductase complexed with zopolrestat after 6 days soaking(6days_soaked_2) | ||||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [2] |
| PDB Sequence |
SRILLNNGAK
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 LGSPDRPWAK221 PEDPSLLEDP231 RIKAIAAKHN241 KTTAQVLIRF251 PMQRNLVVIP 261 KSVTPERIAE271 NFKVFDFELS281 SQDMTTLLSY291 NRNWRVCALL301 SCTSHKDYPF 311 HEEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:306 or .A:308 or .A:309 or .A:310 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP20
3.034
VAL47
3.999
TYR48
2.688
TRP79
3.995
CYS80
4.278
HIS110
2.647
TRP111
2.923
PRO112
4.169
THR113
3.278
PHE115
3.949
PHE122
3.572
|
|||||
| PDB ID: 2HVO Human Aldose Reductase-zopolrestat complex obtained by cocrystallisation (10days_cocryst) | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [2] |
| PDB Sequence |
ASRILLNNGA
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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:306 or .A:308 or .A:309 or .A:310 or .A:311; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP20
3.154
VAL47
4.027
TYR48
2.638
TRP79
3.957
CYS80
4.298
HIS110
2.607
TRP111
3.043
PRO112
4.314
THR113
3.249
PHE115
3.866
PHE122
3.595
|
|||||
| PDB ID: 2PDX Human aldose reductase double mutant S302R-C303D complexed with zopolrestat. | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [3] |
| PDB Sequence |
ASRILLNNGA
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 LRDTSHKDYP 310 FH
|
|||||
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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 .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:301 or .A:304 or .A:306 or .A:309 or .A:310; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3MB9 Human Aldose Reductase mutant T113A complexed with Zopolrestat | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [1] |
| PDB Sequence |
SRILLNNGAK
11 MPILGLGTWK21 SPPGQVTEAV31 KVAIDVGYRH41 IDCAHVYQNE51 NEVGVAIQEK 61 LREQVVKREE71 LFIVSKLWCT81 YHEKGLVKGA91 CQKTLSDLKL101 DYLDLYLIHW 111 PAGFKPGKEF121 FPLDESGNVV131 PSDTNILDTW141 AAMEELVDEG151 LVKAIGISNF 161 NHLQVEMILN171 KPGLKYKPAV181 NQIECHPYLT191 QEKLIQYCQS201 KGIVVTAYSP 211 LGSPDRPWAK221 PEDPSLLEDP231 RIKAIAAKHN241 KTTAQVLIRF251 PMQRNLVVIP 261 KSVTPERIAE271 NFKVFDFELS281 SQDMTTLLSY291 NRNWRVCALL301 SCTSHKDYPF 311 HEEF
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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 .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:306 or .A:308 or .A:309 or .A:310; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2PDM Human aldose reductase mutant S302R complexed with zopolrestat. | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [3] |
| PDB Sequence |
ASRILLNNGA
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 LRCTSHKDYP 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 .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:80 or .A:110 or .A:111 or .A:112 or .A:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:306 or .A:308 or .A:309 or .A:310 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TRP20
3.132
VAL47
4.181
TYR48
2.741
TRP79
4.078
CYS80
4.332
HIS110
2.677
TRP111
3.053
PRO112
4.246
THR113
3.212
PHE115
4.092
PHE122
3.783
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| PDB ID: 1MAR REFINED 1.8 ANGSTROMS STRUCTURE OF HUMAN ALDOSE REDUCTASE COMPLEXED WITH THE POTENT INHIBITOR ZOPOLRESTAT | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
| 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 .ZST or .ZST2 or .ZST3 or :3ZST;style chemicals stick;color identity;select .A:298 or .A:299 or .A:300 or .A:303 or .A:309; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase. Biochim Biophys Acta. 2011 Sep;1810(9):879-87. | ||||
| REF 2 | Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions. J Mol Biol. 2006 Oct 13;363(1):174-87. | ||||
| REF 3 | Merging the binding sites of aldose and aldehyde reductase for detection of inhibitor selectivity-determining features. J Mol Biol. 2008 Jun 20;379(5):991-1016. | ||||
| REF 4 | Refined 1.8 A structure of human aldose reductase complexed with the potent inhibitor zopolrestat. Proc Natl Acad Sci U S A. 1993 Nov 1;90(21):9847-51. | ||||
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