Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T84581 | Target Info | |||
| Target Name | Cytoplasmic thioredoxin reductase (TXNRD1) | ||||
| Synonyms | Thioredoxin reductase TR1; Thioredoxin reductase 1, cytoplasmic; KM-102-derived reductase-like factor; KDRF; Gene associated with retinoic and interferon-induced mortality 12 protein; Gene associated with retinoic and IFN-induced mortality 12 protein; GRIM12; GRIM-12 | ||||
| Target Type | Successful Target | ||||
| Gene Name | TXNRD1 | ||||
| Biochemical Class | Sulfur donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | NADP+ | Ligand Info | |||
| Canonical SMILES | C1=CC(=C[N+](=C1)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)C(=O)N | ||||
| InChI | 1S/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | ||||
| InChIKey | XJLXINKUBYWONI-NNYOXOHSSA-O | ||||
| PubChem Compound ID | 5886 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2J3N X-ray structure of human thioredoxin reductase 1 | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
SYDYDLIIIG
19 GGSGGLAAAK29 EAAQYGKKVM39 VLDFVTPTPL49 GTRWGLGGTC59 VNVGCIPKKL 69 MHQAALLGQA79 LQDSRNYGWK89 VEETVKHDWD99 RMIEAVQNHI109 GSLNWGYRVA 119 LREKKVVYEN129 AYGQFIGPHR139 IKATNNKGKE149 KIYSAERFLI159 ATGERPRYLG 169 IPGDKEYCIS179 SDDLFSLPYC189 PGKTLVVGAS199 YVALECAGFL209 AGIGLDVTVM 219 VRSILLRGFD229 QDMANKIGEH239 MEEHGIKFIR249 QFVPIKVEQI259 EAGTPGRLRV 269 VAQSTNSEEI279 IEGEYNTVML289 AIGRDACTRK299 IGLETVGVKI309 NEKTGKIPVT 319 DEEQTNVPYI329 YAIGDILEDK339 VELTPVAIQA349 GRLLAQRLYA359 GSTVKCDYEN 369 VPTTVFTPLE379 YGACGLSEEK389 AVEKFGEENI399 EVYHSYFWPL409 EWTIPSRDNN 419 KCYAKIICNT429 KDNERVVGFH439 VLGPNAGEVT449 QGFAAALKCG459 LTKKQLDSTI 469 GIHPVCAEVF479 TTLSVTKRSG489 ASILQAG
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| PDB ID: 2ZZC Crystal structure of NADP(H):human thioredoxin reductase I | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [2] |
| PDB Sequence |
SYDYDLIIIG
19 GGSGGLAAAK29 EAAQYGKKVM39 VLDFVTPTPL49 GTRWGLGGTC59 VNVGCIPKKL 69 MHQAALLGQA79 LQDSRNYGWK89 VEETVKHDWD99 RMIEAVQNHI109 GSLNWGYRVA 119 LREKKVVYEN129 AYGQFIGPHR139 IKATNNKGKE149 KIYSAERFLI159 ATGERPRYLG 169 IPGDKEYCIS179 SDDLFSLPYC189 PGKTLVVGAS199 YVALECAGFL209 AGIGLDVTVM 219 VRSILLRGFD229 QDMANKIGEH239 MEEHGIKFIR249 QFVPIKVEQI259 EAGTPGRLRV 269 VAQSTNSEEI279 IEGEYNTVML289 AIGRDACTRK299 IGLETVGVKI309 NEKTGKIPVT 319 DEEQTNVPYI329 YAIGDILEDK339 VELTPVAIQA349 GRLLAQRLYA359 GSTVKCDYEN 369 VPTTVFTPLE379 YGACGLSEEK389 AVEKFGEENI399 EVYHSYFWPL409 EWTIPSRDNN 419 KCYAKIICNT429 KDNERVVGFH439 VLGPNAGEVT449 QGFAAALKCG459 LTKKQLDSTI 469 GIHPVCAEVF479 TTLSVTKRSG489 ASILQ
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LYS67
3.668
ARG166
4.473
LEU168
2.792
VAL196
3.783
GLY197
3.926
ALA198
3.014
SER199
3.185
TYR200
3.127
VAL201
3.362
ALA202
4.567
GLU204
3.001
ARG221
3.053
SER222
2.791
ILE223
4.002
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The structure of human thioredoxin reductase 1 provides insights into C-terminal rearrangements during catalysis. J Mol Biol. 2007 Jun 29;370(1):116-27. | ||||
| REF 2 | Terpyridine-platinum(II) complexes are effective inhibitors of mammalian topoisomerases and human thioredoxin reductase 1. J Inorg Biochem. 2009 Jul;103(7):1082-92. | ||||
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