Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T26623 | Target Info | |||
| Target Name | Aldose reductase (AKR1B1) | ||||
| Synonyms | Aldehyde reductase; AKR1B1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | AKR1B1 | ||||
| Biochemical Class | Short-chain dehydrogenases reductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | IDD594 | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C=C1F)OCC(=O)O)C(=S)NCC2=C(C=C(C=C2)Br)F | ||||
| InChI | 1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22) | ||||
| InChIKey | JCZUIWYXULSXSW-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 4369325 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1US0 Human Aldose Reductase in complex with NADP+ and the inhibitor IDD594 at 0.66 Angstrom | ||||||
| Method | X-ray diffraction | Resolution | 0.66 Å | Mutation | No | [1] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHE
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| PDB ID: 2QXW Perdeuterated alr2 in complex with idd594 | ||||||
| Method | X-ray diffraction | Resolution | 0.80 Å | Mutation | No | [2] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFH
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| PDB ID: 2I16 Human aldose reductase in complex with NADP+ and the inhibitor IDD594 at temperature of 15K | ||||||
| Method | X-ray diffraction | Resolution | 0.81 Å | Mutation | No | [3] |
| PDB Sequence |
MASRILLNNG
10 AKMPILGLGT20 WKSPPGQVTE30 AVKVAIDVGY40 RHIDCAHVYQ50 NENEVGVAIQ 60 EKLREQVVKR70 EELFIVSKLW80 CTYHEKGLVK90 GACQKTLSDL100 KLDYLDLYLI 110 HWPTGFKPGK120 EFFPLDESGN130 VVPSDTNILD140 TWAAMEELVD150 EGLVKAIGIS 160 NFNHLQVEMI170 LNKPGLKYKP180 AVNQIECHPY190 LTQEKLIQYC200 QSKGIVVTAY 210 SPLGSPDRPW220 AKPDPSLLED231 PRIKAIAAKH241 NKTTAQVLIR251 FPMQRNLVVI 261 PKSVTPERIA271 ENFKVFDFEL281 SSQDMTTLLS291 YNRNWRVCAL301 LSCTSHKDYP 311 FHE
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| PDB ID: 2I17 Human aldose reductase in complex with NADP+ and the inhibitor IDD594 at temperature of 60K | ||||||
| Method | X-ray diffraction | Resolution | 0.81 Å | Mutation | No | [3] |
| PDB Sequence |
MASRILLNNG
10 AKMPILGLGT20 WKSPPGQVTE30 AVKVAIDVGY40 RHIDCAHVYQ50 NENEVGVAIQ 60 EKLREQVVKR70 EELFIVSKLW80 CTYHEKGLVK90 GACQKTLSDL100 KLDYLDLYLI 110 HWPTGFKPGK120 EFFPLDESGN130 VVPSDTNILD140 TWAAMEELVD150 EGLVKAIGIS 160 NFNHLQVEMI170 LNKPGLKYKP180 AVNQIECHPY190 LTQEKLIQYC200 QSKGIVVTAY 210 SPLGSPDRPW220 AKPDPSLLED231 PRIKAIAAKH241 NKTTAQVLIR251 FPMQRNLVVI 261 PKSVTPERIA271 ENFKVFDFEL281 SSQDMTTLLS291 YNRNWRVCAL301 LSCTSHKDYP 311 FHE
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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:21 or .A:48 or .A:49 or .A:80 or .A:81 or .A:111 or .A:112 or .A:114 or .A:116 or .A:123 or .A:220 or .A:299 or .A:300 or .A:301 or .A:304 or .A:310 or .A:312; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2PF8 Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution is equal to concentration of IDD594. | ||||||
| Method | X-ray diffraction | Resolution | 0.85 Å | Mutation | No | [4] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHEEF
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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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 2PFH Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution is less than concentration of IDD594. | ||||||
| Method | X-ray diffraction | Resolution | 0.85 Å | Mutation | No | [4] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHE
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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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2PEV Complex of Aldose Reductase with NADP+ and simaltaneously bound competetive inhibitors Fidarestat and IDD594. Concentration of Fidarestat in soaking solution exceeds concentration of IDD594. | ||||||
| Method | X-ray diffraction | Resolution | 0.90 Å | Mutation | No | [4] |
| PDB Sequence |
MASRILLNNG
9 AKMPILGLGT19 WKSPPGQVTE29 AVKVAIDVGY39 RHIDCAHVYQ49 NENEVGVAIQ 59 EKLREQVVKR69 EELFIVSKLW79 CTYHEKGLVK89 GACQKTLSDL99 KLDYLDLYLI 109 HWPTGFKPGK119 EFFPLDESGN129 VVPSDTNILD139 TWAAMEELVD149 EGLVKAIGIS 159 NFNHLQVEMI169 LNKPGLKYKP179 AVNQIECHPY189 LTQEKLIQYC199 QSKGIVVTAY 209 SPLGSPDRPW219 AKPEDPSLLE229 DPRIKAIAAK239 HNKTTAQVLI249 RFPMQRNLVV 259 IPKSVTPERI269 AENFKVFDFE279 LSSQDMTTLL289 SYNRNWRVCA299 LLSCTSHKDY 309 PFHEEF
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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:301 or .A:303 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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| PDB ID: 3LZ5 Human aldose reductase mutant T113V complexed with IDD594 | ||||||
| Method | X-ray diffraction | Resolution | 0.95 Å | Mutation | Yes | [5] |
| 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 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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3GHR Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. First stage of radiation damage | ||||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [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 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 .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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| PDB ID: 3GHS Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. Second stage of radiation damage. | ||||||
| Method | X-ray diffraction | Resolution | 1.00 Å | Mutation | No | [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 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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3GHT Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. Third stage of radiation damage. | ||||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [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 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 .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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| PDB ID: 3LBO Human aldose reductase mutant T113C complexed with IDD594 | ||||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | Yes | [5] |
| PDB Sequence |
ASRILLNNGA
10 KMPILGLGTW20 KSPPGQVTEA30 VKVAIDVGYR40 HIDCAHVYQN50 ENEVGVAIQE 60 KLREQVVKRE70 ELFIVSKLWC80 TYHEKGLVKG90 ACQKTLSDLK100 LDYLDLYLIH 110 WPCGFKPGKE120 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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3LQL Human Aldose Reductase mutant T113A complexed with IDD 594 | ||||||
| Method | X-ray diffraction | Resolution | 1.13 Å | Mutation | Yes | [5] |
| PDB Sequence |
MASRILLNNG
10 AKMPILGLGT20 WKSPPGQVTE30 AVKVAIDVGY40 RHIDCAHVYQ50 NENEVGVAIQ 60 EKLREQVVKR70 EELFIVSKLW80 CTYHEKGLVK90 GACQKTLSDL100 KLDYLDLYLI 110 HWPAGFKPGK120 EFFPLDESGN130 VVPSDTNILD140 TWAAMEELVD150 EGLVKAIGIS 160 NFNHLQVEMI170 LNKPGLKYKP180 AVNQIECHPY190 LTQEKLIQYC200 QSKGIVVTAY 210 SPLGSPDRPW220 AKPEDPSLLE230 DPRIKAIAAK240 HNKTTAQVLI250 RFPMQRNLVV 260 IPKSVTPERI270 AENFKVFDFE280 LSSQDMTTLL290 SYNRNWRVCA300 LLSCTSHKDY 310 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 .LDT or .LDT2 or .LDT3 or :3LDT;style chemicals stick;color identity;select .A:21 or .A:48 or .A:49 or .A:80 or .A:81 or .A:111 or .A:112 or .A:114 or .A:116 or .A:123 or .A:220 or .A:299 or .A:300 or .A:301 or .A:304 or .A:310 or .A:312; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 3GHU Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. Forth stage of radiation damage. | ||||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [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 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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3LD5 Human aldose reductase mutant T113S complexed with IDD594 | ||||||
| Method | X-ray diffraction | Resolution | 1.27 Å | Mutation | Yes | [5] |
| PDB Sequence |
SRILLNNGAK
11 MPILGLGTWK21 SPPGQVTEAV31 KVAIDVGYRH41 IDCAHVYQNE51 NEVGVAIQEK 61 LREQVVKREE71 LFIVSKLWCT81 YHEKGLVKGA91 CQKTLSDLKL101 DYLDLYLIHW 111 PSGFKPGKEF121 FPLDESGNVV131 PSDTNILDTW141 AAMEELVDEG151 LVKAIGISNF 161 NHLQVEMILN171 KPGLKYKPAV181 NQIECHPYLT191 QEKLIQYCQS201 KGIVVTAYSP 211 LGSPDRPWAK221 PEDPSLLEDP231 RIKAIAAKHN241 KTTAQVLIRF251 PMQRNLVVIP 261 KSVTPERIAE271 NFKVFDFELS281 SQDMTTLLSY291 NRNWRVCALL301 SCTSHKDYPF 311 H
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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:310 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 2R24 Human Aldose Reductase structure | ||||||
| Method | X-ray diffraction | Resolution | 1.75 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 .LDT or .LDT2 or .LDT3 or :3LDT;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: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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| PDB ID: 3ONC Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after moderate radiation dose | ||||||
| Method | X-ray diffraction | Resolution | 1.06 Å | Mutation | Yes | [7] |
| PDB Sequence |
ASRILLNNGA
10 KMPILGLGTW20 KSPPGQVTEA30 VKVAIDVGYR40 HIDCAHVYQN50 ENEVGVAIQE 60 KLREQVVKRE70 ELFIVSKLWC80 TYHEKGLVKG90 ACQKTLSDLK100 LDYLDLYLIH 110 WPAGFKPGKE120 FFPLDESGNV130 VPSDTNILDT140 WAAMEELVDE150 GLVKAIGISN 160 FNHLQVEMIL170 NKPGLKYKPA180 VNQIECHPYL190 TQEKLIQYCQ200 SKGIVVTAYS 210 PLGSPDRPWA220 KPEDPSLLED230 PRIKAIAAKH240 NKTTAQVLIR250 FPMQRNLVVI 260 PKSVTPERIA270 ENFKVFDFEL280 SSQDMTTLLS290 YNRNWRVCAL300 LSCTSHKDYP 310 FHE
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Click to Show 3D Structure of This Binding Site
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| PDB ID: 3ONB Bond breakage and relocation of a covalently bound bromine of IDD594 in a complex with hAR T113A mutant after extensive radiation dose | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | Yes | [7] |
| PDB Sequence |
ASRILLNNGA
10 KMPILGLGTW20 KSPPGQVTEA30 VKVAIDVGYR40 HIDCAHVYQN50 ENEVGVAIQE 60 KLREQVVKRE70 ELFIVSKLWC80 TYHEKGLVKG90 ACQKTLSDLK100 LDYLDLYLIH 110 WPAGFKPGKE120 FFPLDESGNV130 VPSDTNILDT140 WAAMEELVDE150 GLVKAIGISN 160 FNHLQVEMIL170 NKPGLKYKPA180 VNQIECHPYL190 TQEKLIQYCQ200 SKGIVVTAYS 210 PLGSPDRPWA220 KPEDPSLLED230 PRIKAIAAKH240 NKTTAQVLIR250 FPMQRNLVVI 260 PKSVTPERIA270 ENFKVFDFEL280 SSQDMTTLLS290 YNRNWRVCAL300 LSCTSHKDYP 310 FH
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Ultrahigh resolution drug design I: details of interactions in human aldose reductase-inhibitor complex at 0.66 A. Proteins. 2004 Jun 1;55(4):792-804. | ||||
| REF 2 | Quantum model of catalysis based on a mobile proton revealed by subatomic x-ray and neutron diffraction studies of h-aldose reductase. Proc Natl Acad Sci U S A. 2008 Feb 12;105(6):1844-8. | ||||
| REF 3 | Ultrahigh-resolution study of protein atomic displacement parameters at cryotemperatures obtained with a helium cryostat. Acta Crystallogr D Biol Crystallogr. 2006 Dec;62(Pt 12):1535-44. | ||||
| REF 4 | Crystal packing modifies ligand binding affinity: the case of aldose reductase. Proteins. 2012 Nov;80(11):2552-61. | ||||
| REF 5 | 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 6 | X-ray-radiation-induced cooperative atomic movements in protein. J Mol Biol. 2009 Apr 17;387(5):1092-105. | ||||
| REF 7 | Radiation damage reveals promising interaction position. J Synchrotron Radiat. 2011 Sep;18(Pt 5):782-9. | ||||
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