Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Tolmetin | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Aldose Reductase Complexed with Tolmetin | PDB:3S3G | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
MASRLLLNNG
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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| Ligand Name: Nitazoxanide | Ligand Info | |||||
| Structure Description | Aldose reductase complexed with a nitro compound | PDB:3V35 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
MASRLLLNNG
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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| Ligand Name: Pyridine | Ligand Info | |||||
| Structure Description | Aldose reductase complexed with glceraldehyde | PDB:3V36 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
MASRLLLNNG
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 .0PY or .0PY2 or .0PY3 or :30PY;style chemicals stick;color identity;select .A:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Fidarestat | Ligand Info | |||||
| Structure Description | 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. | PDB:2PF8 | ||||
| Method | X-ray diffraction | Resolution | 0.85 Å | Mutation | No | [3] |
| 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 .FID or .FID2 or .FID3 or :3FID;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Exisulind | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Aldose Reductase Complexed with Sulindac Sulfone | PDB:3RX2 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
SHMASRLLLN
7 NGAKMPILGL17 GTWKSPPGQV27 TEAVKVAIDV37 GYRHIDCAHV47 YQNENEVGVA 57 IQEKLREQVV67 KREELFIVSK77 LWCTYHEKGL87 VKGACQKTLS97 DLKLDYLDLY 107 LIHWPTGFKP117 GKEFFPLDES127 GNVVPSDTNI137 LDTWAAMEEL147 VDEGLVKAIG 157 ISNFNHLQVE167 MILNKPGLKY177 KPAVNQIECH187 PYLTQEKLIQ197 YCQSKGIVVT 207 AYSPLGSPDR217 PWAKPEDPSL227 LEDPRIKAIA237 AKHNKTTAQV247 LIRFPMQRNL 257 VVIPKSVTPE267 RIAENFKVFD277 FELSSQDMTT287 LLSYNRNWRV297 CALLSCTSHK 307 DYPFHEEF
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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 .SLO or .SLO2 or .SLO3 or :3SLO;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:124 or .A:219 or .A:298 or .A:300 or .A:302; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Losartan/thioctic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Aldose Reductase complexed with Lipoic Acid | PDB:2IQD | ||||
| Method | X-ray diffraction | Resolution | 2.00 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 .LPA or .LPA2 or .LPA3 or :3LPA;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 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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| Ligand Name: Lidorestat | Ligand Info | |||||
| Structure Description | Human aldose reductase in complex with NADP+ and the inhibitor lidorestat at 1.04 angstrom | PDB:1Z3N | ||||
| Method | X-ray diffraction | Resolution | 1.04 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
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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 .3NA or .3NA2 or .3NA3 or :33NA;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: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
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| Ligand Name: SSR-125047 | Ligand Info | |||||
| Structure Description | Human aldose reductase complexed with tolrestat at 1.08 A resolution. | PDB:2FZD | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [6] |
| 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
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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 .TOL or .TOL2 or .TOL3 or :3TOL;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:113 or .A:115 or .A:122 or .A:130 or .A:219 or .A:298 or .A:300 or .A:302 or .A:303; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ARI-809 | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with novel Sulfonyl-pyridazinone Inhibitor | PDB:1Z8A | ||||
| Method | X-ray diffraction | Resolution | 0.95 Å | Mutation | No | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .62P or .62P2 or .62P3 or :362P;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:303 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Pirinixic acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase in Complex with NADP+ and WY14643 in Space Group P212121 | PDB:5HA7 | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | Yes | [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 .WY1 or .WY12 or .WY13 or :3WY1;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:218 or .A:219 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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| Ligand Name: IDD594 | Ligand Info | |||||
| Structure Description | Human Aldose Reductase in complex with NADP+ and the inhibitor IDD594 at 0.66 Angstrom | PDB:1US0 | ||||
| Method | X-ray diffraction | Resolution | 0.66 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 PFHE
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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 .LDT or .LDT2 or .LDT3 or :3LDT;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:303 or .A:309 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: NADPH | Ligand Info | |||||
| Structure Description | Human Aldose Reductase in complex with NADP+ and the inhibitor IDD594 at 0.66 Angstrom | PDB:1US0 | ||||
| Method | X-ray diffraction | Resolution | 0.66 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 PFHE
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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:297 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
3.318
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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: NADP+ | Ligand Info | |||||
| Structure Description | Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | PDB:4LBS | ||||
| Method | X-ray diffraction | Resolution | 0.76 Å | Mutation | No | [10] |
| 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 .NAP or .NAP2 or .NAP3 or :3NAP;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
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GLY18
3.339
THR19
3.219
TRP20
2.918
LYS21
2.845
ASP43
2.685
TYR48
3.196
LYS77
3.693
HIS110
3.503
TRP111
3.632
SER159
2.848
ASN160
2.914
GLN183
2.902
TYR209
3.153
SER210
2.804
PRO211
3.351
LEU212
2.823
GLY213
3.334
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Fidarestat | Ligand Info | |||||
| Structure Description | Crystal structure of Aldose Reductase complexed with 2S4R (Stereoisomer of Fidarestat, 2S4S) at 0.78 A | PDB:3BCJ | ||||
| Method | X-ray diffraction | Resolution | 0.78 Å | Mutation | No | [11] |
| 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 .FIS or .FIS2 or .FIS3 or :3FIS;style chemicals stick;color identity;select .A:20 or .A:21 or .A:216 or .A:218 or .A:219; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: AK198 | Ligand Info | |||||
| Structure Description | Crystal structure of human AR complexed with NADP+ and AK198 | PDB:4QXI | ||||
| Method | X-ray diffraction | Resolution | 0.87 Å | Mutation | No | [12] |
| 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
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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 .I98 or .I982 or .I983 or :3I98;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:303 or .A:309 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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| Ligand Name: 1-Methoxy-2-[2-(2-Methoxy-Ethoxy]-Ethane | Ligand Info | |||||
| Structure Description | Aldose reductase in complex with NSAID-type inhibitor at 1.0 A resolution | PDB:3U2C | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [13] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PG5 or .PG52 or .PG53 or :3PG5;style chemicals stick;color identity;select .A:46 or .A:49 or .A:50 or .A:51 or .A:52 or .A:94 or .A:98 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with Schl12134 (3-[5-(3-nitrophenyl)-2-thienyl]propanoic acid) at 1.02 A | PDB:4YU1 | ||||
| Method | X-ray diffraction | Resolution | 1.02 Å | Mutation | No | [14] |
| 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 .53N or .53N2 or .53N3 or :353N;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: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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: IDD552 | Ligand Info | |||||
| Structure Description | Crystal structure of human aldose reductase complexed with NADP and IDD552 | PDB:1T41 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [15] |
| 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 .ID5 or .ID52 or .ID53 or :3ID5;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:303 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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Zopolrestat | Ligand Info | |||||
| Structure Description | Human Aldose Reductase mutant T113V in complex with Zopolrestat | PDB:3M0I | ||||
| Method | X-ray diffraction | Resolution | 1.07 Å | Mutation | Yes | [16] |
| 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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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
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Fidarestat | Ligand Info | |||||
| Structure Description | Crystal structure of Aldose Reductase complexed with 2R4S (Stereoisomer of Fidarestat, 2S4S) | PDB:1X97 | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [17] |
| 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 .FIR or .FIR2 or .FIR3 or :3FIR;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:219 or .A:297 or .A:298 or .A:299 or .A:300 or .A:301; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Sorbinil | Ligand Info | |||||
| Structure Description | Human aldose reductase mutant L301M complexed with sorbinil. | PDB:2PDK | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [18] |
| 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 MSCTSHKDYP 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 .SBI or .SBI2 or .SBI3 or :3SBI;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:219 or .A:298 or .A:300; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: Inhibitor Idd 384 | Ligand Info | |||||
| Structure Description | HUMAN ALDOSE REDUCTASE COMPLEXED WITH IDD384 INHIBITOR | PDB:1EL3 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [19] |
| PDB Sequence |
MASRLLLNNG
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 .I84 or .I842 or .I843 or :3I84;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:77 or .A:79 or .A:110 or .A:111 or .A:122 or .A:218 or .A:219 or .A:298 or .A:300; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: Zenarestat | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN ALDOSE REDUCTASE COMPLEXED WITH THE INHIBITOR ZENARESTAT. | PDB:1IEI | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [20] |
| 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 .ZES or .ZES2 or .ZES3 or :3ZES;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:113 or .A:122 or .A:209 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:309 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Alpha-D-Glucose-6-Phosphate | Ligand Info | |||||
| Structure Description | AN ANION BINDING SITE IN HUMAN ALDOSE REDUCTASE: MECHANISTIC IMPLICATIONS FOR THE BINDING OF CITRATE, CACODYLATE, AND GLUCOSE-6-PHOSPHATE | PDB:2ACQ | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | No | [21] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .G6P or .G6P2 or .G6P3 or :3G6P;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:218 or .A:219 or .A:298 or .A:300; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Alrestatin | Ligand Info | |||||
| Structure Description | ALRESTATIN BOUND TO C298A/W219Y MUTANT HUMAN ALDOSE REDUCTASE | PDB:1AZ1 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [22] |
| 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 LGSPDRPYAK221 PEDPSLLEDP231 RIKAIAAKHN241 KTTAQVLIRF251 PMQRNLVVIP 261 KSVTPERIAE271 NFKVFDFELS281 SQDMTTLLSY291 NRNWRVAALL301 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 .ALR or .ALR2 or .ALR3 or :3ALR;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:77 or .A:79 or .A:110 or .A:111 or .A:122 or .A:209 or .A:218 or .A:297 or .A:298 or .A:299 or .A:300 or .A:301 or .A:302; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: Dimethylformamide | Ligand Info | |||||
| Structure Description | Aldose reductase complexed with a nitro compound | PDB:3V35 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
MASRLLLNNG
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 .DMF or .DMF2 or .DMF3 or :3DMF;style chemicals stick;color identity;select .A:7 or .A:8 or .A:9 or .A:10 or .A:20 or .A:21 or .A:22 or .A:23 or .A:24 or .A:46 or .A:47 or .A:48 or .A:49 or .A:59 or .A:60 or .A:63 or .A:79 or .A:81 or .A:82 or .A:89 or .A:96 or .A:100 or .A:101 or .A:102 or .A:110 or .A:111 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:124 or .A:136 or .A:138 or .A:139 or .A:148 or .A:150 or .A:154 or .A:155 or .A:156 or .A:163 or .A:172 or .A:173 or .A:175 or .A:176 or .A:177 or .A:178 or .A:179 or .A:180 or .A:187 or .A:189 or .A:196 or .A:197 or .A:198 or .A:200 or .A:201 or .A:202 or .A:209 or .A:212 or .A:213 or .A:217 or .A:219 or .A:224 or .A:225 or .A:226 or .A:227 or .A:228 or .A:231 or .A:232 or .A:254 or .A:255 or .A:256 or .A:289 or .A:290 or .A:291 or .A:295 or .A:296 or .A:297 or .A:298 or .A:299 or .A:300 or .A:301 or .A:302 or .A:304 or .A:309 or .A:311 or .A:315; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN7
3.571
ASN8
2.956
GLY9
3.226
ALA10
3.941
TRP20
3.292
LYS21
3.101
SER22
3.740
PRO23
3.554
PRO24
3.677
HIS46
3.316
VAL47
2.952
TYR48
2.693
GLN49
2.625
GLN59
3.132
GLU60
2.753
ARG63
3.250
TRP79
4.071
THR81
2.596
TYR82
3.162
LYS89
3.286
LEU96
4.720
LYS100
3.387
LEU101
3.401
ASP102
3.335
HIS110
2.942
TRP111
3.452
GLY118
3.390
LYS119
3.659
GLU120
3.571
PHE121
3.353
PHE122
3.532
LEU124
3.685
ASN136
3.841
LEU138
3.783
ASP139
2.999
VAL148
4.254
GLU150
3.407
LYS154
3.172
ALA155
3.140
ILE156
2.764
HIS163
4.527
LYS172
3.941
PRO173
3.547
LEU175
3.679
LYS176
3.073
TYR177
3.711
LYS178
3.283
PRO179
4.800
ALA180
3.938
HIS187
3.950
TYR189
3.672
ILE196
3.635
GLN197
3.607
TYR198
3.607
GLN200
3.596
SER201
4.844
LYS202
4.312
TYR209
4.953
LEU212
3.823
GLY213
3.418
ARG217
3.322
TRP219
3.605
ASP224
4.831
PRO225
3.094
SER226
3.591
LEU227
2.739
LEU228
4.757
PRO231
4.110
ARG232
3.388
GLN254
4.801
ARG255
2.923
ASN256
4.934
LEU289
4.266
SER290
3.344
TYR291
3.902
TRP295
3.369
ARG296
3.173
VAL297
4.020
CYS298
3.227
ALA299
3.266
LEU300
2.958
LEU301
3.899
SER302
3.016
THR304
3.960
TYR309
3.166
PHE311
3.259
PHE315
3.748
|
|||||
| Ligand Name: {2-[(4-Bromo-2,6-Difluorobenzyl)carbamoyl]-5-Chlorophenoxy}acetic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | PDB:4LBS | ||||
| Method | X-ray diffraction | Resolution | 0.76 Å | Mutation | No | [10] |
| 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 .4O8 or .4O82 or .4O83 or :34O8;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:303 or .A:309 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {2-[(4-Bromo-2,3,5,6-Tetrafluorobenzyl)carbamoyl]-5-Chlorophenoxy}acetic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | PDB:4LB4 | ||||
| Method | X-ray diffraction | Resolution | 0.80 Å | Mutation | No | [10] |
| 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 .1WX or .1WX2 or .1WX3 or :31WX;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:303 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
|
||||||
| Ligand Name: {5-Chloro-2-[(2,6-Difluoro-4-Iodobenzyl)carbamoyl]phenoxy}acetic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human AR complexed with NADP+ and {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid | PDB:4LBR | ||||
| Method | X-ray diffraction | Resolution | 0.80 Å | Mutation | No | [10] |
| 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 .4O9 or .4O92 or .4O93 or :34O9;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: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
|
||||||
| Ligand Name: {5-Chloro-2-[(2-Fluoro-4-Iodobenzyl)carbamoyl]phenoxy}acetic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human AR complexed with NADP+ and {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid | PDB:4LB3 | ||||
| Method | X-ray diffraction | Resolution | 0.80 Å | Mutation | No | [10] |
| 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 .M15 or .M152 or .M153 or :3M15;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:303 or .A:309 or .A:311; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {2-[(4-Bromobenzyl)carbamoyl]-5-Chlorophenoxy}acetic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human AR complexed with NADP+ and {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | PDB:4LAU | ||||
| Method | X-ray diffraction | Resolution | 0.84 Å | Mutation | No | [10] |
| 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 .W8X or .W8X2 or .W8X3 or :3W8X;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:303 or .A:309; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,2',3,3',5,5',6,6'-Octafluorobiphenyl-4,4'-Diol | Ligand Info | |||||
| Structure Description | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0064 | PDB:4IGS | ||||
| Method | X-ray diffraction | Resolution | 0.85 Å | Mutation | No | [23] |
| 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 .64I or .64I2 or .64I3 or :364I;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:77 or .A:79 or .A:110 or .A:111 or .A:122 or .A:219 or .A:297 or .A:298 or .A:299 or .A:300 or .A:301; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {5-Chloro-2-[(4-Iodobenzyl)carbamoyl]phenoxy}acetic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human AR complexed with NADP+ and {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid | PDB:4LAZ | ||||
| Method | X-ray diffraction | Resolution | 0.85 Å | Mutation | No | [10] |
| 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 .1WW or .1WW2 or .1WW3 or :31WW;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:303 or .A:309 or .A:310; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[2-(Cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid | Ligand Info | |||||
| Structure Description | human Aldose Reductase in complex with SAR25 | PDB:6SYW | ||||
| Method | X-ray diffraction | Resolution | 0.93 Å | Mutation | No | [24] |
| 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 .M0K or .M0K2 or .M0K3 or :3M0K;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:77 or .A:79 or .A:110 or .A:111 or .A:122 or .A:160 or .A:219 or .A:297 or .A:298 or .A:299 or .A:300 or .A:301; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2-{[(4-Bromo-2-Fluorobenzyl)amino]carbonyl}-5-Chlorophenoxy)acetic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase mutant T113V complexed with IDD388 | PDB:3M4H | ||||
| Method | X-ray diffraction | Resolution | 0.94 Å | Mutation | Yes | [25] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .388 or .3882 or .3883 or :3388;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:303 or .A:309 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[5-(4-Chlorophenyl)-3-methyl-1-oxopyrimido[4,5-c]quinolin-2-yl]acetic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human AKR1B1 complexed with NADP+ and compound 37 | PDB:5OU0 | ||||
| Method | X-ray diffraction | Resolution | 0.94 Å | Mutation | No | [26] |
| 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 .AV5 or .AV52 or .AV53 or :3AV5;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:49 or .A:79 or .A:110 or .A:111 or .A:122 or .A:218 or .A:219 or .A:298; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-({[2-(Carboxymethoxy)-4-Fluorobenzoyl]amino}methyl)benzoic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) | PDB:6Y1P | ||||
| Method | X-ray diffraction | Resolution | 0.94 Å | Mutation | Yes | [27] |
| 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 AASCTSHKDY 309 PFHEEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4G7 or .4G72 or .4G73 or :34G7;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:160 or .A:219 or .A:296 or .A:297 or .A:298 or .A:299 or .A:300 or .A:301 or .A:302 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
|
TRP20
3.125
VAL47
2.754
TYR48
1.921
LYS77
4.358
TRP79
2.851
CYS80
3.985
HIS110
1.899
TRP111
2.180
PRO112
4.911
THR113
2.661
PHE115
3.077
PHE122
2.905
ASN160
4.808
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human AKR1B1 complexed with NADP+ and compound 39 | PDB:5OUJ | ||||
| Method | X-ray diffraction | Resolution | 0.96 Å | Mutation | No | [26] |
| 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 .AW8 or .AW82 or .AW83 or :3AW8;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:49 or .A:79 or .A:110 or .A:111 or .A:122 or .A:218 or .A:219 or .A:298 or .A:300 or .A:301 or .A:302; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[9-Fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human AKR1B1 complexed with NADP+ and compound 41 | PDB:5OUK | ||||
| Method | X-ray diffraction | Resolution | 0.96 Å | Mutation | No | [26] |
| 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 .AVT or .AVT2 or .AVT3 or :3AVT;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:49 or .A:79 or .A:110 or .A:111 or .A:121 or .A:122 or .A:219 or .A:298 or .A:300 or .A:301 or .A:302; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {2-[5-(3-Nitrophenyl)furan-2-Yl]phenyl}acetic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with Schl12221 ({2-[5-(3-NITROPHENYL)FURAN-2-YL]PHENYL}ACETIC ACID) at 0.96 A | PDB:4PRT | ||||
| Method | X-ray diffraction | Resolution | 0.96 Å | Mutation | No | [28] |
| 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 .2WB or .2WB2 or .2WB3 or :32WB;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:303 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
|
||||||
| Ligand Name: {5-Fluoro-2-[(3-Nitrobenzyl)carbamoyl]phenoxy}acetic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase Mutant L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) | PDB:6T3P | ||||
| Method | X-ray diffraction | Resolution | 0.97 Å | Mutation | Yes | [29] |
| 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 ALSCTSHKDY 309 PFHEEF
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .30L or .30L2 or .30L3 or :330L;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:160 or .A:219 or .A:296 or .A:297 or .A:298 or .A:299 or .A:300 or .A:301 or .A:302 or .A:303 or .A:304 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
3.134
VAL47
2.792
TYR48
1.888
LYS77
4.376
TRP79
2.973
CYS80
4.103
HIS110
2.712
TRP111
2.154
PRO112
4.982
THR113
2.785
PHE115
3.213
PHE122
2.995
ASN160
4.790
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (5-Chloro-2-{[(3-Nitrobenzyl)amino]carbonyl}phenoxy)acetic Acid | Ligand Info | |||||
| Structure Description | The crystallographic structure of Aldose Reductase IDD393 complex confirms Leu300 as a specificity determinant | PDB:2PZN | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [30] |
| 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 .393 or .3932 or .3933 or :3393;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:303 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
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (R)-Sulindac | Ligand Info | |||||
| Structure Description | Aldose reductase in complex with NSAID-type inhibitor at 1.0 A resolution | PDB:3U2C | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [13] |
| 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 .SUZ or .SUZ2 or .SUZ3 or :3SUZ;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:110 or .A:111 or .A:122 or .A:124 or .A:219 or .A:298 or .A:300 or .A:302; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [3-(4-Chloro-3-Nitrobenzyl)-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl]acetic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048 | PDB:4XZH | ||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [31] |
| 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 .48I or .48I2 or .48I3 or :348I;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:209 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {2-[(1,3-Benzothiazol-2-Ylmethyl)carbamoyl]-5-Fluorophenoxy}acetic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with a ligand with an IDD structure (2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-5-fluoro-phenoxy]acetic acid) at 1.05 A | PDB:4QR6 | ||||
| Method | X-ray diffraction | Resolution | 1.05 Å | Mutation | No | [32] |
| 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 .37V or .37V2 or .37V3 or :337V;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:303 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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| Ligand Name: 2-[2-[[3-(Dihydroxyboranyl)cyclohexyl]methylcarbamoyl]-5-fluoranyl-phenoxy]ethanoic acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase in complex with ALR25 | PDB:6TUC | ||||
| Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | No | [33] |
| 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
|
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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 .NXK or .NXK2 or .NXK3 or :3NXK;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:77 or .A:79 or .A:110 or .A:111 or .A:122 or .A:160 or .A:219 or .A:298 or .A:300; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2[4-Bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4-(1H),3'-pyrrolidine]-1,2',3,5'(2H)-tetrone | Ligand Info | |||||
| Structure Description | Crystal structure of human Aldose Reductase complexed with NADP and Minalrestat | PDB:1PWL | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [34] |
| 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 .BFI or .BFI2 or .BFI3 or :3BFI;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:209 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 or .A:309 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [5-Fluoro-2-(Prop-2-Yn-1-Ylcarbamoyl)phenoxy]acetic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with a ligand with an IDD structure (2-[5-fluoro-2-(prop-2-ynylcarbamoyl)phenoxy]acetic acid) at 1.12 A | PDB:4PUW | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [35] |
| 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 .2WQ or .2WQ2 or .2WQ3 or :32WQ;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:219 or .A:297 or .A:298 or .A:299 or .A:300; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2-Carbamoyl-5-Fluorophenoxy)acetic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with a ligand with an IDD structure (2-(2-carbamoyl-5-fluoro-phenoxy)acetic acid) at 1.14 A | PDB:4PUU | ||||
| Method | X-ray diffraction | Resolution | 1.14 Å | Mutation | No | [36] |
| 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 .2WR or .2WR2 or .2WR3 or :32WR;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:219 or .A:298 or .A:300; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[5-Fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase in complex with ALR43 | PDB:6TUF | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [37] |
| 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 .NXQ or .NXQ2 or .NXQ3 or :3NXQ;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:113 or .A:115 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:301 or .A:303 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
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||||||
| Ligand Name: (3-Thioxo-2,3-Dihydro-5h-[1,2,4]triazino[5,6-B]indol-5-Yl)acetic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with a ligand with a new scaffold at 1.26 A | PDB:4QX4 | ||||
| Method | X-ray diffraction | Resolution | 1.26 Å | Mutation | Yes | [38] |
| 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 .3E2 or .3E22 or .3E23 or :33E2;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:219 or .A:296 or .A:297 or .A:298 or .A:299 or .A:300 or .A:301 or .A:302; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {3-[(5-Chloro-1,3-Benzothiazol-2-Yl)methyl]-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl}acetic Acid | Ligand Info | |||||
| Structure Description | Human aldose reductase with uracil-type inhibitor at 1.42A. | PDB:2PDG | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [18] |
| 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
|
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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 .47D or .47D2 or .47D3 or :347D;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:209 or .A:219 or .A:298 or .A:299 or .A:300 or .A:303 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-[3-(3-Nitrophenyl)-1,2,4-oxadiazol-5-YL]butanoic acid | Ligand Info | |||||
| Structure Description | Aldose reductase complexed with nitrophenyl-oxadiazol type inhibitor at 1.43 A | PDB:2IKG | ||||
| Method | X-ray diffraction | Resolution | 1.43 Å | Mutation | No | [39] |
| 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 .BTO or .BTO2 or .BTO3 or :3BTO;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:297 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
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||||||
| Ligand Name: 2-(Carboxymethyl)-1-Oxo-1,2-Dihydronaphtho[1,2-D]isothiazole-4-Carboxylic Acid 3,3-Dioxide | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (2) | PDB:2NVD | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [40] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ITB or .ITB2 or .ITB3 or :3ITB;style chemicals stick;color identity;select .A:2 or .A:3 or .A:11 or .A:20 or .A:38 or .A:40 or .A:47 or .A:48 or .A:68 or .A:70 or .A:71 or .A:79 or .A:110 or .A:111 or .A:122 or .A:210 or .A:214 or .A:217 or .A:218 or .A:297 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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SER2
3.064
ARG3
2.803
LYS11
3.469
TRP20
2.984
GLY38
4.777
ARG40
3.524
VAL47
3.579
TYR48
2.479
LYS68
2.596
GLU70
2.792
GLU71
2.477
|
|||||
| Ligand Name: {[5-(5-Nitro-2-furyl)-1,3,4-oxadiazol-2-YL]thio}acetic acid | Ligand Info | |||||
| Structure Description | Human aldose reductase complexed with nitrofuryl-oxadiazol inhibitor at 1.55 A | PDB:2IKH | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [39] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LIT or .LIT2 or .LIT3 or :3LIT;style chemicals stick;color identity;select .A:20 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: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
|
||||||
| Ligand Name: {4-[(Carboxymethoxy)carbonyl]-3,3-Dioxido-1-Oxonaphtho[1,2-D]isothiazol-2(1h)-Yl}acetic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with novel naphtho[1,2-d]isothiazole acetic acid derivative (3) | PDB:2NVC | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [40] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ITA or .ITA2 or .ITA3 or :3ITA;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:49 or .A:79 or .A:110 or .A:111 or .A:121 or .A:122 or .A:219 or .A:298 or .A:300 or .A:301 or .A:302; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [(2s)-4-Oxo-2-Phenyl-3,4-Dihydro-1,5-Benzothiazepin-5(2h)-Yl]acetic Acid | Ligand Info | |||||
| Structure Description | Novel Benzothiazepine Inhibitor in Complex with human Aldose Reductase | PDB:3P2V | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [16] |
| 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 .DOY or .DOY2 or .DOY3 or :3DOY;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:121 or .A:122 or .A:124 or .A:218 or .A:219 or .A:298 or .A:299 or .A:300 or .A:301 or .A:302; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: gamma-Glutamyl-S-(1,2-dicarboxyethyl)cysteinylglycine | Ligand Info | |||||
| Structure Description | Aldose reductase tertiary complex with NADPH and DEG | PDB:2F2K | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [41] |
| 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 .TGG or .TGG2 or .TGG3 or :3TGG;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:121 or .A:122 or .A:219 or .A:298 or .A:299 or .A:300 or .A:301 or .A:302; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-((E)-5-((E)-2-methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid | Ligand Info | |||||
| Structure Description | Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And Epalrestat | PDB:4JIR | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [42] |
| PDB Sequence |
MASRLLLNNG
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 .EPR or .EPR2 or .EPR3 or :3EPR;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:219 or .A:298; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: [2,4-Dioxo-3-(2,3,4,5-Tetrabromo-6-Methoxybenzyl)-3,4-Dihydropyrimidin-1(2h)-Yl]acetic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0049 | PDB:4XZI | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [31] |
| 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 .F49 or .F492 or .F493 or :3F49;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:115 or .A:122 or .A:124 or .A:130 or .A:218 or .A:219 or .A:298 or .A:300 or .A:302 or .A:303; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: {2,6-Dimethyl-5-[(4,5,7-Trifluoro-1,3-Benzothiazol-2-Yl)methyl]pyridin-3-Yl}acetic Acid | Ligand Info | |||||
| Structure Description | Complex of Aldose Reductase with inhibitor IDD 1219 | PDB:4GCA | ||||
| Method | X-ray diffraction | Resolution | 0.90 Å | Mutation | No | [43] |
| 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 .2X9 or .2X92 or .2X93 or :32X9;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: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
|
||||||
| Ligand Name: 3-[3-(5-Nitrofuran-2-Yl)phenyl]propanoic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with Schl7815 ((3-[3-(5-NITROFURAN-2-YL)PHENYL]PROPANOIC ACID)at 1.01 A | PDB:4PRR | ||||
| Method | X-ray diffraction | Resolution | 1.01 Å | Mutation | No | [44] |
| 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 .2W9 or .2W92 or .2W93 or :32W9;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:303 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
|
||||||
| Ligand Name: 3-(3'-Nitrobiphenyl-3-Yl)propanoic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with Schl7802 at 1.06 A | PDB:4PR4 | ||||
| Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | No | [45] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2W8 or .2W82 or .2W83 or :32W8;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:297 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
|
||||||
| Ligand Name: (2z)-3-(3'-Nitrobiphenyl-3-Yl)prop-2-Enoic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with Schl7764 at 1.12 A | PDB:4NKC | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | No | [46] |
| 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
|
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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 .2HZ or .2HZ2 or .2HZ3 or :32HZ;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:113 or .A:115 or .A:122 or .A:160 or .A:219 or .A:297 or .A:298 or .A:299 or .A:300 or .A:303 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
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TRP20
3.526
VAL47
3.966
TYR48
1.799
LYS77
4.099
TRP79
2.927
CYS80
4.426
HIS110
2.601
TRP111
2.225
THR113
3.315
PHE115
3.442
PHE122
2.914
|
|||||
| Ligand Name: [2-(Benzylcarbamoyl)-5-Fluorophenoxy]acetic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with a ligand with an IDD structure ([2-(benzylcarbamoyl)-5-fluorophenoxy]acetic acid) at 1.19 A | PDB:4Q7B | ||||
| Method | X-ray diffraction | Resolution | 1.19 Å | Mutation | No | [47] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2YZ or .2YZ2 or .2YZ3 or :32YZ;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:303; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: ({3-[(3-Nitrobenzyl)carbamoyl]biphenyl-4-Yl}oxy)acetic Acid | Ligand Info | |||||
| Structure Description | Human Aldose Reductase complexed with a ligand with an IDD structure at 1.20 A (1) | PDB:4RPQ | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [48] |
| 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 .3UH or .3UH2 or .3UH3 or :33UH;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:49 or .A:79 or .A:80 or .A:110 or .A:111 or .A:113 or .A:115 or .A:121 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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2,6-Dichlorophenylacetic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Aldose Reductase complexed with Dichlorophenylacetic acid | PDB:2IS7 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [4] |
| PDB Sequence |
ASRLLLNNGA
10 KMPILGLGTW20 KSPPGQVTEA30 VKVAIDVGYR40 HIDCAHVYQN50 ENEVGVAIQE 60 KLREQVVKRE70 ELFIVSKLWC80 TYHEKGLVKG90 ACQKTLSDLK100 LDYLDLYLIH 110 WPTGFKPGKE120 FFPLDESNGV130 VPSDTNILDT140 WAAMEELVDE150 GLVKAIGISN 160 FNHLQVEMIL170 NKPGLKYKPA180 VNQIECHPYL190 TQEKLIQYCQ200 SKGIVVTAYS 210 PLGSPDRPWA220 KPEDPSLLED230 PRIKAIAAKH240 DKTTAQVLIR250 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 .2CL or .2CL2 or .2CL3 or :32CL;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:219 or .A:298 or .A:300; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Phenylacetic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Aldose Reductase complexed with Phenylacetic Acid | PDB:2INE | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| 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 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 .PAC or .PAC2 or .PAC3 or :3PAC;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:219 or .A:298; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-Hydroxyphenylacetic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Aldose Reductase complexed with 2-Hydroxyphenylacetic Acid | PDB:2INZ | ||||
| Method | X-ray diffraction | Resolution | 1.95 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 .OHP or .OHP2 or .OHP3 or :3OHP;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:160 or .A:219 or .A:298 or .A:300; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Hexanoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Aldose Reductase complexed with Hexanoic Acid | PDB:2IQ0 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [4] |
| 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 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 .6NA or .6NA2 or .6NA3 or :36NA;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:122 or .A:219 or .A:298; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: {5-Chloro-2-[(4-Cyano-3-Nitrobenzyl)carbamoyl]phenoxy}acetic Acid | Ligand Info | |||||
| Structure Description | Human aldose reductase in complex with a nitrile-containing IDD inhibitor | PDB:3T42 | ||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [49] |
| 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 .3T4 or .3T42 or .3T43 or :33T4;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: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
|
||||||
| Ligand Name: 2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid | Ligand Info | |||||
| Structure Description | Human aldose reductase complexed with IDD 740 inhibitor | PDB:3G5E | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [50] |
| 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 .Q74 or .Q742 or .Q743 or :3Q74;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:303 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
|
||||||
| Ligand Name: D-glyceraldehyde | Ligand Info | |||||
| Structure Description | Aldose reductase complexed with glceraldehyde | PDB:3V36 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
MASRLLLNNG
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 .3GR or .3GR2 or .3GR3 or :33GR;style chemicals stick;color identity;select .A:20 or .A:47 or .A:48 or .A:79 or .A:110 or .A:111 or .A:219 or .A:298 or .A:300; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Sulindac sulfide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Aldose Reductase complexed with Sulindac Sulfide | PDB:3RX4 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
SHMASRLLLN
7 NGAKMPILGL17 GTWKSPPGQV27 TEAVKVAIDV37 GYRHIDCAHV47 YQNENEVGVA 57 IQEKLREQVV67 KREELFIVSK77 LWCTYHEKGL87 VKGACQKTLS97 DLKLDYLDLY 107 LIHWPTGFKP117 GKEFFPLDES127 GNVVPSDTNI137 LDTWAAMEEL147 VDEGLVKAIG 157 ISNFNHLQVE167 MILNKPGLKY177 KPAVNQIECH187 PYLTQEKLIQ197 YCQSKGIVVT 207 AYSPLGSPDR217 PWAKPEDPSL227 LEDPRIKAIA237 AKHNKTTAQV247 LIRFPMQRNL 257 VVIPKSVTPE267 RIAENFKVFD277 FELSSQDMTT287 LLSYNRNWRV297 CALLSCTSHK 307 DYPFHEEF
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The molecular basis for inhibition of sulindac and its metabolites towards human aldose reductase. FEBS Lett. 2012 Jan 2;586(1):55-9. | ||||
| REF 2 | Partial inhibition of aldose reductase by nitazoxanide and its molecular basis. ChemMedChem. 2012 Nov;7(11):1921-3. | ||||
| REF 3 | Crystal packing modifies ligand binding affinity: the case of aldose reductase. Proteins. 2012 Nov;80(11):2552-61. | ||||
| REF 4 | Structural and thermodynamic studies of simple aldose reductase-inhibitor complexes. Bioorg Chem. 2006 Dec;34(6):424-44. | ||||
| REF 5 | 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 6 | 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 7 | High-resolution crystal structure of aldose reductase complexed with the novel sulfonyl-pyridazinone inhibitor exhibiting an alternative active site anchoring group. J Mol Biol. 2006 Feb 10;356(1):45-56. | ||||
| REF 8 | Characterization of WY 14,643 and its Complex with Aldose Reductase. Sci Rep. 2016 Oct 10;6:34394. | ||||
| REF 9 | 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 10 | Modulation of aldose reductase inhibition by halogen bond tuning. ACS Chem Biol. 2013 Nov 15;8(11):2484-92. | ||||
| REF 11 | Unusual binding mode of the 2S4R stereoisomer of the potent aldose reductase cyclic imide inhibitor fidarestat (2S4S) in the 15 K crystal structure of the ternary complex refined at 0.78 A resolution: implications for the inhibition mechanism. J Med Chem. 2008 Mar 13;51(5):1478-81. | ||||
| REF 12 | The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition. ACS Chem Biol. 2015 Jul 17;10(7):1637-42. | ||||
| REF 13 | 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 14 | Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase | ||||
| REF 15 | The crystallographic structure of the aldose reductase-IDD552 complex shows direct proton donation from tyrosine 48. Acta Crystallogr D Biol Crystallogr. 2004 Aug;60(Pt 8):1347-54. | ||||
| REF 16 | 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 17 | High-resolution structures of human aldose reductase holoenzyme in complex with stereoisomers of the potent inhibitor Fidarestat: stereospecific interaction between the enzyme and a cyclic imide type inhibitor. J Med Chem. 2004 Aug 26;47(18):4530-7. | ||||
| REF 18 | 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 19 | The structure of human aldose reductase bound to the inhibitor IDD384. Acta Crystallogr D Biol Crystallogr. 2000 May;56(Pt 5):536-40. | ||||
| REF 20 | The structure of human recombinant aldose reductase complexed with the potent inhibitor zenarestat. Acta Crystallogr D Biol Crystallogr. 2002 Apr;58(Pt 4):622-6. | ||||
| REF 21 | An anion binding site in human aldose reductase: mechanistic implications for the binding of citrate, cacodylate, and glucose 6-phosphate. Biochemistry. 1994 Mar 1;33(8):2011-20. | ||||
| REF 22 | The alrestatin double-decker: binding of two inhibitor molecules to human aldose reductase reveals a new specificity determinant. Biochemistry. 1997 Dec 23;36(51):16134-40. | ||||
| REF 23 | Identification of a novel polyfluorinated compound as a lead to inhibit the human enzymes aldose reductase and AKR1B10: structure determination of both ternary complexes and implications for drug design. Acta Crystallogr D Biol Crystallogr. 2014 Mar;70(Pt 3):889-903. | ||||
| REF 24 | human Aldose Reductase in complex with SAR25 | ||||
| REF 25 | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors. J Mol Biol. 2011 Mar 11;406(5):700-12. | ||||
| REF 26 | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase. Eur J Med Chem. 2018 May 25;152:160-174. | ||||
| REF 27 | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) | ||||
| REF 28 | Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase | ||||
| REF 29 | Human Aldose Reductase Mutant L300A in Complex with a Ligand with an IDD Structure ({5-fluoro-2-[(3-nitrobenzyl)carbamoyl]phenoxy}acetic acid) | ||||
| REF 30 | The Crystallographic Structure of Alr2-Idd393 Complex Confirms Leu300 as a Specificity Determinant | ||||
| REF 31 | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10. ChemMedChem. 2015 Dec;10(12):1989-2003. | ||||
| REF 32 | Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation | ||||
| REF 33 | Human Aldose Reductase in complex with SAR25 | ||||
| REF 34 | Ultrahigh resolution drug design. II. Atomic resolution structures of human aldose reductase holoenzyme complexed with Fidarestat and Minalrestat: implications for the binding of cyclic imide inhibitors. Proteins. 2004 Jun 1;55(4):805-13. | ||||
| REF 35 | Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation | ||||
| REF 36 | Human Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation | ||||
| REF 37 | Human Aldose Reductase in complex with SAR25 | ||||
| REF 38 | Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold. J Med Chem. 2015 Mar 26;58(6):2649-57. | ||||
| REF 39 | Structural and thermodynamic study on aldose reductase: nitro-substituted inhibitors with strong enthalpic binding contribution. J Mol Biol. 2007 May 4;368(3):618-38. | ||||
| REF 40 | Evidence for a novel binding site conformer of aldose reductase in ligand-bound state. J Mol Biol. 2007 May 25;369(1):186-97. | ||||
| REF 41 | Structure of a glutathione conjugate bound to the active site of aldose reductase. Proteins. 2006 Jul 1;64(1):101-10. | ||||
| REF 42 | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: role of Trp112 (Trp111). FEBS Lett. 2013 Nov 15;587(22):3681-6. | ||||
| REF 43 | Complex of Aldose Reductase with inhibitor IDD 1219 | ||||
| REF 44 | Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase | ||||
| REF 45 | Keys to open the specificity pocket: Biphenylic Inhibitors of the human aldose reductase | ||||
| REF 46 | Keys to open the specificity pocket: Biaryl Inhibitors of the human aldose reductase | ||||
| REF 47 | Aldose Reductase: How expensive is the opening of the specificity pocket? IDD ligands under investigation | ||||
| REF 48 | Aldose Reductase: IDD ligands under investigation | ||||
| REF 49 | Electrostatic fields near the active site of human aldose reductase: 2. New inhibitors and complications caused by hydrogen bonds. Biochemistry. 2011 Oct 4;50(39):8311-22. | ||||
| REF 50 | 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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