Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T30803 | Target Info | |||
| Target Name | Glutathione reductase (GR) | ||||
| Synonyms | Glutathione reductase, mitochondrial; GRase; GRD1; GLUR | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | GSR | ||||
| Biochemical Class | Sulfur donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | NADPH | Ligand Info | |||
| Canonical SMILES | C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O | ||||
| InChI | 1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | ||||
| InChIKey | ACFIXJIJDZMPPO-NNYOXOHSSA-N | ||||
| PubChem Compound ID | 5884 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3DJJ Catalytic cycle of human glutathione reductase near 1 A resolution | ||||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [1] |
| PDB Sequence |
AVASYDYLVI
26 GGGSGGLASA36 RRAAELGARA46 AVVESHKLGG56 TCVNVGCVPK66 KVMWNTAVHS 76 EFMHDHADYG86 FPSCEGKFNW96 RVIKEKRDAY106 VSRLNAIYQN116 NLTKSHIEII 126 RGHAAFTSDP136 KPTIEVSGKK146 YTAPHILIAT156 GGMPSTPHES166 QIPGASLGIT 176 SDGFFQLEEL186 PGRSVIVGAG196 YIAVEMAGIL206 SALGSKTSLM216 IRHDKVLRSF 226 DSMISTNCTE236 ELENAGVEVL246 KFSQVKEVKK256 TLSGLEVSMV266 TAVPGRLPVM 276 TMIPDVDCLL286 WAIGRVPNTK296 DLSLNKLGIQ306 TDDKGHIIVD316 EFQNTNVKGI 326 YAVGDVCGKA336 LLTPVAIAAG346 RKLAHRLFEY356 KEDSKLDYNN366 IPTVVFSHPP 376 IGTVGLTEDE386 AIHKYGIENV396 KTYSTSFTPM406 YHAVTKRKTK416 CVMKMVCANK 426 EEKVVGIHMQ436 GLGCDEMLQG446 FAVAVKMGAT456 KADFDNTVAI466 HPTSSEELVT 476 LR
|
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|
|
LYS66
3.770
VAL193
4.101
GLY194
3.805
ALA195
3.221
GLY196
3.228
TYR197
3.327
ILE198
2.874
ALA199
4.261
GLU201
2.942
ARG218
2.813
HIS219
3.767
LYS221
4.510
|
|||||
| PDB ID: 3DK4 Catalytic cycle of human glutathione reductase near 1 A resolution | ||||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [1] |
| PDB Sequence |
AVASYDYLVI
26 GGGSGGLASA36 RRAAELGARA46 AVVESHKLGG56 TCVNVGCVPK66 KVMWNTAVHS 76 EFMHDHADYG86 FPSCEGKFNW96 RVIKEKRDAY106 VSRLNAIYQN116 NLTKSHIEII 126 RGHAAFTSDP136 KPTIEVSGKK146 YTAPHILIAT156 GGMPSTPHES166 QIPGASLGIT 176 SDGFFQLEEL186 PGRSVIVGAG196 YIAVEMAGIL206 SALGSKTSLM216 IRHDKVLRSF 226 DSMISTNCTE236 ELENAGVEVL246 KFSQVKEVKK256 TLSGLEVSMV266 TAVPGRLPVM 276 TMIPDVDCLL286 WAIGRVPNTK296 DLSLNKLGIQ306 TDDKGHIIVD316 EFQNTNVKGI 326 YAVGDVCGKA336 LLTPVAIAAG346 RKLAHRLFEY356 KEDSKLDYNN366 IPTVVFSHPP 376 IGTVGLTEDE386 AIHKYGIENV396 KTYSTSFTPM406 YHAVTKRKTK416 CVMKMVCANK 426 EEKVVGIHMQ436 GLGCDEMLQG446 FAVAVKMGAT456 KADFDNTVAI466 HPTSSEELVT 476 LR
|
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|
|
VAL193
4.161
GLY194
3.990
ALA195
3.284
GLY196
3.444
TYR197
2.780
ILE198
4.633
ARG218
2.843
HIS219
3.786
LYS221
4.524
ARG224
2.782
SER225
2.779
PHE226
3.606
ALA288
4.071
|
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| PDB ID: 1GRB SUBSTRATE BINDING AND CATALYSIS BY GLUTATHIONE REDUCTASE AS DERIVED FROM REFINED ENZYME: SUBSTRATE CRYSTAL STRUCTURES AT 2 ANGSTROMS RESOLUTION | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
VASYDYLVIG
27 GGSGGLASAR37 RAAELGARAA47 VVESHKLGGT57 CVNVGCVPKK67 VMWNTAVHSE 77 FMHDHADYGF87 PSCEGKFNWR97 VIKEKRDAYV107 SRLNAIYQNN117 LTKSHIEIIR 127 GHAAFTSDPK137 PTIEVSGKKY147 TAPHILIATG157 GMPSTPHESQ167 IPGASLGITS 177 DGFFQLEELP187 GRSVIVGAGY197 IAVEMAGILS207 ALGSKTSLMI217 RHDKVLRSFD 227 SMISTNCTEE237 LENAGVEVLK247 FSQVKEVKKT257 LSGLEVSMVT267 AVPGRLPVMT 277 MIPDVDCLLW287 AIGRVPNTKD297 LSLNKLGIQT307 DDKGHIIVDE317 FQNTNVKGIY 327 AVGDVCGKAL337 LTPVAIAAGR347 KLAHRLFEYK357 EDSKLDYNNI367 PTVVFSHPPI 377 GTVGLTEDEA387 IHKYGIENVK397 TYSTSFTPMY407 HAVTKRKTKC417 VMKMVCANKE 427 EKVVGIHMQG437 LGCDEMLQGF447 AVAVKMGATK457 ADFDNTVAIH467 PTSSEELVTL 477 R
|
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|
|
LYS66
3.578
VAL193
3.751
GLY194
3.638
ALA195
3.079
GLY196
3.173
TYR197
3.301
ILE198
2.960
ALA199
4.303
GLU201
2.628
ARG218
3.209
HIS219
4.052
LYS221
4.448
|
|||||
| PDB ID: 1GRA SUBSTRATE BINDING AND CATALYSIS BY GLUTATHIONE REDUCTASE AS DERIVED FROM REFINED ENZYME: SUBSTRATE CRYSTAL STRUCTURES AT 2 ANGSTROMS RESOLUTION | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
VASYDYLVIG
27 GGSGGLASAR37 RAAELGARAA47 VVESHKLGGT57 CVNVGCVPKK67 VMWNTAVHSE 77 FMHDHADYGF87 PSCEGKFNWR97 VIKEKRDAYV107 SRLNAIYQNN117 LTKSHIEIIR 127 GHAAFTSDPK137 PTIEVSGKKY147 TAPHILIATG157 GMPSTPHESQ167 IPGASLGITS 177 DGFFQLEELP187 GRSVIVGAGY197 IAVEMAGILS207 ALGSKTSLMI217 RHDKVLRSFD 227 SMISTNCTEE237 LENAGVEVLK247 FSQVKEVKKT257 LSGLEVSMVT267 AVPGRLPVMT 277 MIPDVDCLLW287 AIGRVPNTKD297 LSLNKLGIQT307 DDKGHIIVDE317 FQNTNVKGIY 327 AVGDVCGKAL337 LTPVAIAAGR347 KLAHRLFEYK357 EDSKLDYNNI367 PTVVFSHPPI 377 GTVGLTEDEA387 IHKYGIENVK397 TYSTSFTPMY407 HAVTKRKTKC417 VMKMVCANKE 427 EKVVGIHMQG437 LGCDEMLQGF447 AVAVKMGATK457 ADFDNTVAIH467 PTSSEELVTL 477 R
|
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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:193 or .A:194 or .A:195 or .A:196 or .A:197 or .A:218 or .A:219 or .A:221 or .A:224 or .A:288 or .A:289 or .A:290; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 3DJG Catalytic cycle of human glutathione reductase near 1 A resolution | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
VASYDYLVIG
27 GGSGGLASAR37 RAAELGARAA47 VVESHKLGGT57 CVNVGCVPKK67 VMWNTAVHSE 77 FMHDHADYGF87 PSCEGKFNWR97 VIKEKRDAYV107 SRLNAIYQNN117 LTKSHIEIIR 127 GHAAFTSDPK137 PTIEVSGKKY147 TAPHILIATG157 GMPSTPHESQ167 IPGASLGITS 177 DGFFQLEELP187 GRSVIVGAGY197 IAVEMAGILS207 ALGSKTSLMI217 RHDKVLRSFD 227 SMISTNCTEE237 LENAGVEVLK247 FSQVKEVKKT257 LSGLEVSMVT267 AVPGRLPVMT 277 MIPDVDCLLW287 AIGRVPNTKD297 LSLNKLGIQT307 DDKGHIIVDE317 FQNTNVKGIY 327 AVGDVCGKAL337 LTPVAIAAGR347 KLAHRLFEYK357 EDSKLDYNNI367 PTVVFSHPPI 377 GTVGLTEDEA387 IHKYGIENVK397 TYSTSFTPMY407 HAVTKRKTKC417 VMKMVCANKE 427 EKVVGIHMQG437 LGCDEMLQGF447 AVAVKMGATK457 ADFDNTVAIH467 PTSSEELVTL 477 R
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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 .X:66 or .X:193 or .X:194 or .X:195 or .X:196 or .X:197 or .X:198 or .X:199 or .X:201 or .X:218 or .X:219 or .X:221 or .X:224 or .X:288 or .X:289 or .X:290 or .X:291 or .X:337 or .X:338 or .X:369 or .X:370 or .X:371 or .X:372; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS66
3.602
VAL193
3.826
GLY194
3.752
ALA195
3.211
GLY196
3.235
TYR197
3.224
ILE198
2.797
ALA199
4.173
GLU201
2.781
ARG218
2.940
HIS219
3.677
LYS221
4.551
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Catalytic cycle of human glutathione reductase near 1 A resolution. J Mol Biol. 2008 Oct 3;382(2):371-84. | ||||
| REF 2 | Substrate binding and catalysis by glutathione reductase as derived from refined enzyme: substrate crystal structures at 2 A resolution. J Mol Biol. 1989 Nov 5;210(1):163-80. | ||||
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