Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T60857 | Target Info | |||
| Target Name | Dihydrodiol dehydrogenase type I (AKR1C3) | ||||
| Synonyms | Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase; Testosterone 17-beta-dehydrogenase 5; Prostaglandin F synthase; PGFS; KIAA0119; Indanol dehydrogenase; HSD17B5; HA1753; Dihydrodiol dehydrogenase 3; DDH1; DD3; DD-3; Chlordecone reductase homolog HAKRb; Aldo-keto reductase family 1 member C3; 3-alpha-hydroxysteroid dehydrogenase type 2; 3-alpha-HSD type II, brain; 3-alpha-HSD type 2; 17-beta-hydroxysteroid dehydrogenase type 5; 17-beta-HSD 5 | ||||
| Target Type | Successful Target | ||||
| Gene Name | AKR1C3 | ||||
| Biochemical Class | Short-chain dehydrogenases reductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Indomethacin | Ligand Info | |||
| Canonical SMILES | CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O | ||||
| InChI | 1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) | ||||
| InChIKey | CGIGDMFJXJATDK-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3715 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3UGR AKR1C3 complex with indomethacin at pH 6.8 | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [1] |
| PDB Sequence |
QCVKLNDGHF
15 MPVLGFGTYA25 PPEVPRSKAL35 EVTKLAIEAG45 FRHIDSAHLY55 NNEEQVGLAI 65 RSKIADGSVK75 REDIFYTSKL85 WSTFHRPELV95 RPALENSLKK105 AQLDYVDLYL 115 IHSPMSLKPT131 DENGKVIFDI141 VDLCTTWEAM151 EKCKDAGLAK161 SIGVSNFNRR 171 QLEMILNKPG181 LKYKPVCNQV191 ECHPYFNRSK201 LLDFCKSKDI211 VLVAYSALGS 221 QRDKRWVDPN231 SPVLLEDPVL241 CALAKKHKRT251 PALIALRYQL261 QRGVVVLAKS 271 YNEQRIRQNV281 QVFEFQLTAE291 DMKAIDGLDR301 NLHYFNSDSF311 ASHPNYPY |
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TYR24
3.503
LEU54
3.434
TYR55
3.390
TRP86
3.518
SER87
4.699
HIS117
3.322
SER118
3.508
MET120
4.018
ASN167
4.463
GLU192
3.444
TYR216
3.507
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| PDB ID: 1S2A Crystal structures of prostaglandin D2 11-ketoreductase in complex with the non-steroidal anti-inflammatory drugs flufenamic acid and indomethacin | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [2] |
| PDB Sequence |
QCVKLNDGHF
15 MPVLGFGTYA25 PPEVPRSKAL35 EVTKLAIEAG45 FRHIDSAHLY55 NNEEQVGLAI 65 RSKIADGSVK75 REDIFYTSKL85 WSTFHRPELV95 RPALENSLKK105 AQLDYVDLYL 115 IHSPMSLKPG125 EELSPTDENG135 KVIFDIVDLC145 TTWEAMEKCK155 DAGLAKSIGV 165 SNFNRRQLEM175 ILNKPGLKYK185 PVCNQVECHP195 YFNRSKLLDF205 CKSKDIVLVA 215 YSALGSQRDK225 RWVDPNSPVL235 LEDPVLCALA245 KKHKRTPALI255 ALRYQLQRGV 265 VVLAKSYNEQ275 RIRQNVQVFE285 FQLTAEDMKA295 IDGLDRNLHY305 FNSDSFASHP 315 NYPYS
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| PDB ID: 3UG8 AKR1C3 complex with indomethacin at pH 7.5 | ||||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [1] |
| PDB Sequence |
QCVKLNDGHF
15 MPVLGFGTYA25 PPEVPRSKAL35 EVTKLAIEAG45 FRHIDSAHLY55 NNEEQVGLAI 65 RSKIADGSVK75 REDIFYTSKL85 WSTFHRPELV95 RPALENSLKK105 AQLDYVDLYL 115 IHSPMSLKPI138 FDIVDLCTTW148 EAMEKCKDAG158 LAKSIGVSNF168 NRRQLEMILN 178 KPGLKYKPVC188 NQVECHPYFN198 RSKLLDFCKS208 KDIVLVAYSA218 LGSQRDKRWV 228 DPNSPVLLED238 PVLCALAKKH248 KRTPALIALR258 YQLQRGVVVL268 AKSYNEQRIR 278 QNVQVFEFQL288 TAEDMKAIDG298 LDRNLHYFNS308 DSFASHPNYP318 YSD |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3. PLoS One. 2012;7(8):e43965. | ||||
| REF 2 | Crystal structures of prostaglandin D(2) 11-ketoreductase (AKR1C3) in complex with the nonsteroidal anti-inflammatory drugs flufenamic acid and indomethacin. Cancer Res. 2004 Mar 1;64(5):1802-10. | ||||
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