Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Bimatoprost | Ligand Info | |||||
| Structure Description | Crystal structure of prostaglandin F synathase containing bimatoprost | PDB:2F38 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
QQCVKLNDGH
14 FMPVLGFGTY24 APPEVPRSKA34 LEVTKLAIEA44 GFRHIDSAHL54 YNNEEQVGLA 64 IRSKIADGSV74 KREDIFYTSK84 LWSTFHRPEL94 VRPALENSLK104 KAQLDYVDLY 114 LIHSPMSLKP124 GEELSPTDEN134 GKVIFDIVDL144 CTTWEAMEKC154 KDAGLAKSIG 164 VSNFNRRQLE174 MILNKPGLKY184 KPVCNQVECH194 PYFNRSKLLD204 FCKSKDIVLV 214 AYSALGSQRD224 KRWVDPNSPV234 LLEDPVLCAL244 AKKHKRTPAL254 IALRYQLQRG 264 VVVLAKSYNE274 QRIRQNVQVF284 EFQLTAEDMK294 AIDGLDRNLH304 YFNSDSFASH 314 PNYPYSDEY
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TYR24
3.915
LEU54
4.127
TRP86
3.909
SER87
3.980
HIS117
4.294
SER118
2.743
PRO119
4.213
MET120
3.307
SER121
4.713
LEU122
3.472
SER129
3.144
VAL137
4.439
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| Ligand Name: Gliclazide | Ligand Info | |||||
| Structure Description | Crystal structure of AKR1C3 complexed with glicazide | PDB:4ZFC | ||||
| Method | X-ray diffraction | Resolution | 2.00 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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| Ligand Name: Glibenclamide | Ligand Info | |||||
| Structure Description | Crystal structure of AKR1C3 complexed with glibenclamide | PDB:4YVV | ||||
| Method | X-ray diffraction | Resolution | 2.30 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GBM or .GBM2 or .GBM3 or :3GBM;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:226 or .A:227 or .A:306 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: Glimepiride | Ligand Info | |||||
| Structure Description | Crystal structure of AKR1C3 complexed with glimepiride | PDB:4YVX | ||||
| Method | X-ray diffraction | Resolution | 2.30 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GMR or .GMR2 or .GMR3 or :3GMR;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:122 or .A:128 or .A:129 or .A:137 or .A:167 or .A:216 or .A:226 or .A:227 or .A:306 or .A:308 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: Indomethacin | Ligand Info | |||||
| Structure Description | AKR1C3 complex with indomethacin at pH 6.8 | PDB:3UGR | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IMN or .IMN2 or .IMN3 or :3IMN;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:87 or .A:117 or .A:118 or .A:120 or .A:167 or .A:192 or .A:216 or .A:217 or .A:221 or .A:222 or .A:223 or .A:224 or .A:227 or .A:228 or .A:305 or .A:306 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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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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Flufenamic acid | Ligand Info | |||||
| Structure Description | Crystal structures of prostaglandin D2 11-ketoreductase in complex with the non-steroidal anti-inflammatory drugs flufenamic acid and indomethacin | PDB:1S2C | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FLF or .FLF2 or .FLF3 or :3FLF;style chemicals stick;color identity;select .A:6 or .A:7 or .A:8 or .A:9 or .A:18 or .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:227 or .A:258 or .A:260 or .A:261 or .A:264 or .A:265 or .A:266 or .A:284 or .A:306 or .A:311 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLN6
3.047
CYS7
3.064
VAL8
3.304
LYS9
4.995
VAL18
3.574
TYR24
3.842
LEU54
3.854
TYR55
2.537
TRP86
3.821
HIS117
2.868
SER118
3.920
MET120
3.384
ASN167
3.142
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| Ligand Name: Meclofenamic acid | Ligand Info | |||||
| Structure Description | AKR1C3 complex with meclofenamic acid | PDB:3R6I | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JMS or .JMS2 or .JMS3 or :3JMS;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 or .A:311 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Mefenamic acid | Ligand Info | |||||
| Structure Description | AKR1C3 complexed with mefenamic acid | PDB:3R43 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [3] |
| PDB Sequence |
QCVKLNDGHF
15 MPVLGFGTYA25 PPEVPRSKAL35 EVTKLAIEAG45 FRHIDSAHLY55 NNEEQVGLAI 65 RSKIADGSVK75 REDIFYTSKL85 WSTFHRPELV95 RPALENSLKK105 AQLDYVDLYL 115 IHSPMSLKPG125 EELSPTIFDI141 VDLCTTWEAM151 EKCKDAGLAK161 SIGVSNFNRR 171 QLEMILNKPG181 LKYKPVCNQV191 ECHPYFNRSK201 LLDFCKSKDI211 VLVAYSALGS 221 QRDKRWVDPN231 SPVLLEDPVL241 CALAKKHKRT251 PALIALRYQL261 QRGVVVLAKS 271 YNEQRIRQNV281 QVFEFQLTAE291 DMKAIDGLDR301 NLHYFNSDSF311 ASHPNYPYSD 321
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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 .ID8 or .ID82 or .ID83 or :3ID8;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 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: Naproxen | Ligand Info | |||||
| Structure Description | AKR1C3 complex with naproxen | PDB:3R58 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| 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 YSDE |
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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 .NPS or .NPS2 or .NPS3 or :3NPS;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 or .A:311 or .A:318 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: R-flurbiprofen | Ligand Info | |||||
| Structure Description | AKR1C3 complex with flurbiprofen | PDB:3R94 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FLR or .FLR2 or .FLR3 or :3FLR;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 or .A:311 or .A:317 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: NADPH | Ligand Info | |||||
| Structure Description | Prostaglandin F synthase complexed with NADPH and rutin | PDB:1RY8 | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [5] |
| PDB Sequence |
QQCVKLNDGH
14 FMPVLGFGTY24 APPEVPRSKA34 LEVTKLAIEA44 GFRHIDSAHL54 YNNEEQVGLA 64 IRSKIADGSV74 KREDIFYTSK84 LWSTFHRPEL94 VRPALENSLK104 KAQLDYVDLY 114 LIHSPMSLKP124 GEELSPTDEN134 GKVIFDIVDL144 CTTWEAMEKC154 KDAGLAKSIG 164 VSNFNRRQLE174 MILNKPGLKY184 KPVCNQVECH194 PYFNRSKLLD204 FCKSKDIVLV 214 AYSALGSQRD224 KRWVDPNSPV234 LLEDPVLCAL244 AKKHKRTPAL254 IALRYQLQRG 264 VVVLAKSYNE274 QRIRQNVQVF284 EFQLTAEDMK294 AIDGLDRNLH304 YFNSDSFASH 314 PNYPYSDEY
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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:21 or .A:22 or .A:23 or .A:24 or .A:50 or .A:55 or .A:84 or .A:117 or .A:166 or .A:167 or .A:190 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:236 or .A:251 or .A:253 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:273 or .A:276 or .A:279 or .A:280; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE21
4.968
GLY22
3.307
THR23
3.487
TYR24
3.341
ASP50
2.683
TYR55
3.292
LYS84
3.715
HIS117
3.587
SER166
2.785
ASN167
2.735
GLN190
2.934
TYR216
3.282
SER217
2.716
ALA218
3.742
LEU219
3.150
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| Ligand Name: PGD2 | Ligand Info | |||||
| Structure Description | Structure of prostaglandin F synthase with prostaglandin D2 | PDB:1RY0 | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [5] |
| PDB Sequence |
QQCVKLNDGH
14 FMPVLGFGTY24 APPEVPRSKA34 LEVTKLAIEA44 GFRHIDSAHL54 YNNEEQVGLA 64 IRSKIADGSV74 KREDIFYTSK84 LWSTFHRPEL94 VRPALENSLK104 KAQLDYVDLY 114 LIHSPMSLKP124 GEELSPTDEN134 GKVIFDIVDL144 CTTWEAMEKC154 KDAGLAKSIG 164 VSNFNRRQLE174 MILNKPGLKY184 KPVCNQVECH194 PYFNRSKLLD204 FCKSKDIVLV 214 AYSALGSQRD224 KRWVDPNSPV234 LLEDPVLCAL244 AKKHKRTPAL254 IALRYQLQRG 264 VVVLAKSYNE274 QRIRQNVQVF284 EFQLTAEDMK294 AIDGLDRNLH304 YFNSDSFASH 314 PNYPYSDEY
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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 .PG2 or .PG22 or .PG23 or :3PG2;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:122 or .A:128 or .A:129 or .A:167 or .A:216 or .A:227 or .A:306 or .A:308 or .A:311 or .A:317 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Rutin | Ligand Info | |||||
| Structure Description | Prostaglandin F synthase complexed with NADPH and rutin | PDB:1RY8 | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [5] |
| PDB Sequence |
QQCVKLNDGH
14 FMPVLGFGTY24 APPEVPRSKA34 LEVTKLAIEA44 GFRHIDSAHL54 YNNEEQVGLA 64 IRSKIADGSV74 KREDIFYTSK84 LWSTFHRPEL94 VRPALENSLK104 KAQLDYVDLY 114 LIHSPMSLKP124 GEELSPTDEN134 GKVIFDIVDL144 CTTWEAMEKC154 KDAGLAKSIG 164 VSNFNRRQLE174 MILNKPGLKY184 KPVCNQVECH194 PYFNRSKLLD204 FCKSKDIVLV 214 AYSALGSQRD224 KRWVDPNSPV234 LLEDPVLCAL244 AKKHKRTPAL254 IALRYQLQRG 264 VVVLAKSYNE274 QRIRQNVQVF284 EFQLTAEDMK294 AIDGLDRNLH304 YFNSDSFASH 314 PNYPYSDEY
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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 .RUT or .RUT2 or .RUT3 or :3RUT;style chemicals stick;color identity;select .A:24 or .A:26 or .A:27 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:120 or .A:129 or .A:167 or .A:192 or .A:216 or .A:222 or .A:223 or .A:224 or .A:226 or .A:227 or .A:306 or .A:308 or .A:311 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR24
3.233
PRO26
4.030
PRO27
4.517
LEU54
3.504
TYR55
2.642
LYS84
4.823
TRP86
4.363
HIS117
2.653
MET120
3.408
SER129
3.964
ASN167
3.122
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| Ligand Name: Indomethacin analog 2 | Ligand Info | |||||
| Structure Description | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 2'-desmethyl-indomethacin | PDB:4DBW | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [6] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .511 or .5112 or .5113 or :3511;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:128 or .A:129 or .A:167 or .A:216 or .A:226 or .A:227 or .A:306 or .A:307 or .A:308 or .A:311 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(naphthylamino)-benzoate derivative 1 | Ligand Info | |||||
| Structure Description | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3'-[(4-nitronaphthalen-1-yl)amino]benzoic acid | PDB:4DBS | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0HV or .0HV2 or .0HV3 or :30HV;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:128 or .A:129 or .A:167 or .A:216 or .A:226 or .A:227 or .A:306 or .A:307 or .A:308 or .A:311 or .A:317 or .A:318 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-ANDROSTENE-3-17-DIONE | Ligand Info | |||||
| Structure Description | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) complexed with delta4-androstene-3,17-dione and NADP | PDB:1XF0 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [8] |
| PDB Sequence |
QQCVKLNDGH
14 FMPVLGFGTY24 APPESKALEV37 TKLAIEAGFR47 HIDSAHLYNN57 EEQVGLAIRS 67 KIADGSVKRE77 DIFYTSKLWS87 TFHRPELVRP97 ALENSLKKAQ107 LDYVDLYLIH 117 SPMSLKPGEE127 LSPTDENGKV137 IFDIVDLCTT147 WEAMEKCKDA157 GLAKSIGVSN 167 FNRRQLEMIL177 NKPGLKYKPV187 CNQVECHPYF197 NRSKLLDFCK207 SKDIVLVAYS 217 ALGSQRDKRW227 VDPNSPVLLE237 DPVLCALAKK247 HKRTPALIAL257 RYQLQRGVVV 267 LAKSYNEQRI277 RQNVQVFEFQ287 LTAEDMKAID297 GLDRNLHYFN307 SDSFASHPNY 317 PYSDEY
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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 .ASD or .ASD2 or .ASD3 or :3ASD;style chemicals stick;color identity;select .A:54 or .A:86 or .A:118 or .A:119 or .A:120 or .A:129 or .A:167 or .A:216 or .A:227 or .A:306 or .A:310 or .A:311 or .A:317 or .A:318 or .A:319; color #f3c393; 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 | AKR1C3 complexed with new inhibitor with novel scaffold | PDB:6A7B | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [9] |
| 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 NYPYSDEY
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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:86 or .A:117 or .A:118 or .A:119 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 or .A:311 or .A:318 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: NADP+ | Ligand Info | |||||
| Structure Description | Crystal structures of prostaglandin D2 11-ketoreductase (AKR1C3) in complex with the non-steroidal anti-inflammatory drugs flufenamic acid and indomethacin | PDB:1S1P | ||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [4] |
| 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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|
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:21 or .A:22 or .A:23 or .A:24 or .A:50 or .A:55 or .A:84 or .A:117 or .A:166 or .A:167 or .A:190 or .A:216 or .A:217 or .A:218 or .A:219 or .A:220 or .A:221 or .A:222 or .A:236 or .A:251 or .A:253 or .A:268 or .A:269 or .A:270 or .A:271 or .A:272 or .A:273 or .A:276 or .A:279 or .A:280 or .A:306; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.940
GLY22
3.339
THR23
3.448
TYR24
3.112
ASP50
2.734
TYR55
3.191
LYS84
3.853
HIS117
3.444
SER166
2.806
ASN167
2.804
GLN190
2.921
TYR216
3.180
SER217
2.785
ALA218
3.548
LEU219
3.114
GLY220
3.557
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | AKR1C3 complexed with 3-phenoxybenzoic acid | PDB:3UWE | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [10] |
| PDB Sequence |
QCVKLNDGHF
15 MPVLGFGTYA25 PPEVPRSKAL35 EVTKLAIEAG45 FRHIDSAHLY55 NNEEQVGLAI 65 RSKIADGSVK75 REDIFYTSKL85 WSTFHRPELV95 RPALENSLKK105 AQLDYVDLYL 115 IHSPMSLKPL128 SPTDENGKVI138 FDIVDLCTTW148 EAMEKCKDAG158 LAKSIGVSNF 168 NRRQLEMILN178 KPGLKYKPVC188 NQVECHPYFN198 RSKLLDFCKS208 KDIVLVAYSA 218 LGSQRDKRWV228 DPNSPVLLED238 PVLALAKKHK249 RTPALIALRY259 QLQRGVVVLA 269 KSYNEQRIRQ279 NVQVFEFQLT289 AEDMKAIDGL299 DRNLHYFNSD309 SFASHPNYPY 319 SDE
|
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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 .CSX or .CSX2 or .CSX3 or :3CSX;style chemicals stick;color identity;select .A:238 or .A:239 or .A:240 or .A:241 or .A:243 or .A:244 or .A:245 or .A:246 or .A:247 or .A:252; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: M-Phenoxybenzoic Acid For Cis-Isomer | Ligand Info | |||||
| Structure Description | AKR1C3 complexed with 3-phenoxybenzoic acid | PDB:3UWE | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [10] |
| PDB Sequence |
QCVKLNDGHF
15 MPVLGFGTYA25 PPEVPRSKAL35 EVTKLAIEAG45 FRHIDSAHLY55 NNEEQVGLAI 65 RSKIADGSVK75 REDIFYTSKL85 WSTFHRPELV95 RPALENSLKK105 AQLDYVDLYL 115 IHSPMSLKPL128 SPTDENGKVI138 FDIVDLCTTW148 EAMEKCKDAG158 LAKSIGVSNF 168 NRRQLEMILN178 KPGLKYKPVC188 NQVECHPYFN198 RSKLLDFCKS208 KDIVLVAYSA 218 LGSQRDKRWV228 DPNSPVLLED238 PVLALAKKHK249 RTPALIALRY259 QLQRGVVVLA 269 KSYNEQRIRQ279 NVQVFEFQLT289 AEDMKAIDGL299 DRNLHYFNSD309 SFASHPNYPY 319 SDE
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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 .VJJ or .VJJ2 or .VJJ3 or :3VJJ;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 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: Zomepirac | Ligand Info | |||||
| Structure Description | AKR1C3 complex with zomepirac | PDB:3R8H | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZOM or .ZOM2 or .ZOM3 or :3ZOM;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 or .A:311 or .A:317 or .A:318 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Caffeic acid phenethyl ester | Ligand Info | |||||
| Structure Description | Crystal Structure of AKR1C3 complexed with CAPE | PDB:5HNT | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QAP or .QAP2 or .QAP3 or :3QAP;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:118 or .A:120 or .A:227 or .A:306 or .A:307 or .A:308 or .A:311 or .A:317; 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-Carboxamido-1,3,5(10)-Estratrien-17(R)-Spiro-2'(5',5'-Dimethyl-6'oxo)tetrahydropyran | Ligand Info | |||||
| Structure Description | Crystal structure of human androgenic 17beta-hydroxysteroid dehydrogenase type 5 in complexed with a potent inhibitor EM1404 | PDB:1ZQ5 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [12] |
| PDB Sequence |
QQCVKLNDGH
14 FMPVLGFGTY24 APPEVPRSKA34 LEVTKLAIEA44 GFRHIDSAHL54 YNNEEQVGLA 64 IRSKIADGSV74 KREDIFYTSK84 LWSTFHRPEL94 VRPALENSLK104 KAQLDYVDLY 114 LIHSPMSLKP124 GEELSPNGKV137 IFDIVDLCTT147 WEAMEKCKDA157 GLAKSIGVSN 167 FNRRQLEMIL177 NKPGLKYKPV187 CNQVECHPYF197 NRSKLLDFCK207 SKDIVLVAYS 217 ALGSQRDKRW227 VDPNSPVLLE237 DPVLCALAKK247 HKRTPALIAL257 RYQLQRGVVV 267 LAKSYNEQRI277 RQNVQVFEFQ287 LTAEDMKAID297 GLDRNLHYFN307 SDSFASHPNY 317 PYSD
|
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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 .E04 or .E042 or .E043 or :3E04;style chemicals stick;color identity;select .A:24 or .A:27 or .A:54 or .A:86 or .A:117 or .A:118 or .A:119 or .A:120 or .A:128 or .A:129 or .A:167 or .A:216 or .A:226 or .A:227 or .A:306 or .A:311 or .A:317 or .A:318 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[[1-(4-Chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one | Ligand Info | |||||
| Structure Description | Crystal structure of Aldo-Keto Reductase 1C3 (AKR1C3) complexed with inhibitor. | PDB:6GXK | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [13] |
| 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 NYPYSDEY
|
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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 .FFW or .FFW2 or .FFW3 or :3FFW;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:192 or .A:216 or .A:217 or .A:221 or .A:227 or .A:305 or .A:306 or .A:308 or .A:317 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | Ligand Info | |||||
| Structure Description | AKR1C3 complexed with new inhibitor with novel scaffold | PDB:6A7B | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [9] |
| 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 NYPYSDEY
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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 .9S0 or .9S02 or .9S03 or :39S0;style chemicals stick;color identity;select .A:24 or .A:52 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:118 or .A:167 or .A:192 or .A:216 or .A:217 or .A:221 or .A:222 or .A:223 or .A:224 or .A:227 or .A:228 or .A:305 or .A:306; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 3-((4-(Trifluoromethyl)Phenyl)Amino)Benzoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3-((4 -(trifluoromethyl)phenyl)amino)benzoic acid | PDB:4DBU | ||||
| Method | X-ray diffraction | Resolution | 2.53 Å | Mutation | No | [7] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BT9 or .BT92 or .BT93 or :3BT9;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:118 or .A:119 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 or .A:311 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-azanylidene-N-(3-ethylphenyl)-8-oxidanyl-chromene-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2l | PDB:7C7H | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [14] |
| PDB Sequence |
HQCVKLNDGH
14 FMPVLGFGTY24 APPEVPRSKA34 LEVTKLAIEA44 GFRHIDSAHL54 YNNEEQVGLA 64 IRSKIADGSV74 KREDIFYTSK84 LWSTFHRPEL94 VRPALENSLK104 KAQLDYVDLY 114 LIHSPMSLKP124 GEELSPTDEN134 GKVIFDIVDL144 CTTWEAMEKC154 KDAGLAKSIG 164 VSNFNRRQLE174 MILNKPGLKY184 KPVCNQVECH194 PYFNRSKLLD204 FCKSKDIVLV 214 AYSALGSQRD224 KRWVDPNSPV234 LLEDPVLCAL244 AKKHKRTPAL254 IALRYQLQRG 264 VVVLAKSYNE274 QRIRQNVQVF284 EFQLTAEDMK294 AIDGLDRNLH304 YFNSDSFASH 314 PNYPYS
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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 .FJU or .FJU2 or .FJU3 or :3FJU;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:84 or .A:86 or .A:87 or .A:117 or .A:118 or .A:120 or .A:121 or .A:122 or .A:167 or .A:227 or .A:306 or .A:311 or .A:314; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[[3,5-Bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one | Ligand Info | |||||
| Structure Description | Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid | PDB:6F78 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [15] |
| 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 NYPYSDEY
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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 .CVN or .CVN2 or .CVN3 or :3CVN;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:118 or .A:119 or .A:120 or .A:122 or .A:167 or .A:216 or .A:227 or .A:306 or .A:308 or .A:311 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Nitro-5-(phenylsulfonyl)phenol | Ligand Info | |||||
| Structure Description | 17beta-HSD5 in complex with 2-nitro-5-(phenylsulfonyl)phenol | PDB:4WDT | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [16] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WDT or .WDT2 or .WDT3 or :3WDT;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:222 or .A:227 or .A:306 or .A:311; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-Pentyl-2-[(Pyridin-2-Ylmethyl)sulfanyl]-7-(Pyrrolidin-1-Ylcarbonyl)quinazolin-4(3h)-One | Ligand Info | |||||
| Structure Description | 17beta-HSD5 in complex with 3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one | PDB:4XVE | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [16] |
| 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
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WDS or .WDS2 or .WDS3 or :3WDS;style chemicals stick;color identity;select .A:24 or .A:27 or .A:54 or .A:86 or .A:117 or .A:118 or .A:119 or .A:120 or .A:122 or .A:128 or .A:129 or .A:137 or .A:139 or .A:167 or .A:216 or .A:226 or .A:227 or .A:306 or .A:310 or .A:311 or .A:314 or .A:317 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR24
3.060
PRO27
4.380
LEU54
3.599
TRP86
3.430
HIS117
4.518
SER118
2.649
PRO119
4.294
MET120
3.359
LEU122
3.711
LEU128
4.787
SER129
3.655
VAL137
3.569
|
|||||
| Ligand Name: 2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide | Ligand Info | |||||
| Structure Description | AKR1C3 complexed with breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide | PDB:4WRH | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [17] |
| 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 NYPYSD
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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 .YY2 or .YY22 or .YY23 or :3YY2;style chemicals stick;color identity;select .A:54 or .A:86 or .A:117 or .A:118 or .A:119 or .A:120 or .A:122 or .A:129 or .A:137 or .A:167 or .A:216 or .A:227 or .A:306 or .A:311 or .A:317 or .A:318 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-methyl-4H-1,2,4-triazole-3-thiol | Ligand Info | |||||
| Structure Description | AKR1C3 complexed with breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide | PDB:4WRH | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [17] |
| 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 NYPYSD
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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 .YY1 or .YY12 or .YY13 or :3YY1;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:306; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: [4-(2-Hydroxyethyl)piperidin-1-Yl](5-Methyl-1h-Indol-2-Yl)methanone | Ligand Info | |||||
| Structure Description | 17beta-HSD5 in complex with [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone | PDB:4WDX | ||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [16] |
| PDB Sequence |
QCVKLNDGHF
15 MPVLGFGTYA25 PPEVPRSKAL35 EVTKLAIEAG45 FRHIDSAHLY55 NNEEQVGLAI 65 RSKIADGSVK75 REDIFYTSKL85 WSTFHRPELV95 RPALENSLKK105 AQLDYVDLYL 115 IHSPMSLKPG125 LSPTIFDIVD143 LCTTWEAMEK153 CKDAGLAKSI163 GVSNFNRRQL 173 EMILNKPGLK183 YKPVCNQVEC193 HPYFNRSKLL203 DFCKSKDIVL213 VAYSALGSQR 223 DKRWVDPNSP233 VLLEDPVLCA243 LAKKHKRTPA253 LIALRYQLQR263 GVVVLAKSYN 273 EQRIRQNVQV283 FEFQLTAEDM293 KAIDGLDRNL303 HYFNSDSF
|
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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 .WDX or .WDX2 or .WDX3 or :3WDX;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:217 or .A:221 or .A:222 or .A:223 or .A:227 or .A:306 or .A:308 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: 4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide | Ligand Info | |||||
| Structure Description | 17beta-HSD5 in complex with 4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide | PDB:4WDU | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [16] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WDU or .WDU2 or .WDU3 or :3WDU;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:222 or .A:227 or .A:306 or .A:311 or .A:317 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (R)-(-)-Ibuprofen | Ligand Info | |||||
| Structure Description | AKR1C3 complex with ibuprofen | PDB:3R8G | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IZP or .IZP2 or .IZP3 or :3IZP;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 or .A:311 or .A:317 or .A:318 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (R)-Naproxen | Ligand Info | |||||
| Structure Description | AKR1C3 complex with R-naproxen | PDB:3UFY | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [3] |
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NPX or .NPX2 or .NPX3 or :3NPX;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 or .A:311 or .A:317 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3,6-Dihydropyridin-1(2h)-Yl(5-Methyl-1h-Indol-2-Yl)methanone | Ligand Info | |||||
| Structure Description | 17beta-HSD5 in complex with 3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone | PDB:4WDW | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [16] |
| PDB Sequence |
QCVKLNDGHF
15 MPVLGFGTYA25 PPEVPRSKAL35 EVTKLAIEAG45 FRHIDSAHLY55 NNEEQVGLAI 65 RSKIADGSVK75 REDIFYTSKL85 WSTFHRPELV95 RPALENSLKK105 AQLDYVDLYL 115 IHSPMSLKPG125 LSPTDENGKV137 IFDIVDLCTT147 WEAMEKCKDA157 GLAKSIGVSN 167 FNRRQLEMIL177 NKPGLKYKPV187 CNQVECHPYF197 NRSKLLDFCK207 SKDIVLVAYS 217 ALGSQRDKRV228 DPNSPVLLED238 PVLCALAKKH248 KRTPALIALR258 YQLQRGVVVL 268 AKSYNEQRIR278 QNVQVFEFQL288 TAEDMKAIDG298 LDRNLHYF
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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 .WDW or .WDW2 or .WDW3 or :3WDW;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:222 or .A:306; 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-(4-{[(2r)-2-Methylpiperidin-1-Yl]sulfonyl}phenyl)-1,3-Dihydro-2h-Pyrrol-2-One | Ligand Info | |||||
| Structure Description | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 1-{4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl}-2-pyrrolidinone | PDB:4H7C | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [18] |
| PDB Sequence |
HQCVKLNDGH
14 FMPVLGFGTY24 APPEVPRSKA34 LEVTKLAIEA44 GFRHIDSAHL54 YNNEEQVGLA 64 IRSKIADGSV74 KREDIFYTSK84 LWSTFHRPEL94 VRPALENSLK104 KAQLDYVDLY 114 LIHSPMSLKP124 GEIFDIVDLC145 TTWEAMEKCK155 DAGLAKSIGV165 SNFNRRQLEM 175 ILNKPGLKYK185 PVCNQVECHP195 YFNRSKLLDF205 CKSKDIVLVA215 YSALGSQRDK 225 RWVDPNSPVL235 LEDPVLCALA245 KKHKRTPALI255 ALRYQLQRGV265 VVLAKSYNEQ 275 RIRQNVQVFE285 FQLTAEDMKA295 IDGLDRNLHY305 FNSDSFASHP315 NYPYSD |
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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 .10H or .10H2 or .10H3 or :310H;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 or .A:311 or .A:317 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(3,4-Dihydroisoquinolin-2(1h)-Ylsulfonyl)-N-Methylbenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-N-methylbenzamide (80) | PDB:4FAL | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [19] |
| PDB Sequence |
HQCVKLNDGH
14 FMPVLGFGTY24 APPEVPRSKA34 LEVTKLAIEA44 GFRHIDSAHL54 YNNEEQVGLA 64 IRSKIADGSV74 KREDIFYTSK84 LWSTFHRPEL94 VRPALENSLK104 KAQLDYVDLY 114 LIHSPMSLKP124 IFDIVDLCTT147 WEAMEKCKDA157 GLAKSIGVSN167 FNRRQLEMIL 177 NKPGLKYKPV187 CNQVECHPYF197 NRSKLLDFCK207 SKDIVLVAYS217 ALGSQRDKRW 227 VDPNSPVLLE237 DPVLCALAKK247 HKRTPALIAL257 RYQLQRGVVV267 LAKSYNEQRI 277 RQNVQVFEFQ287 LTAEDMKAID297 GLDRNLHYFN307 SDSFASHPNY317 PYSDEY |
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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 .0T0 or .0T02 or .0T03 or :30T0;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:227 or .A:304 or .A:306 or .A:307 or .A:308 or .A:311 or .A:317 or .A:318 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid (17) | PDB:4FAM | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [19] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0SZ or .0SZ2 or .0SZ3 or :30SZ;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 or .A:307 or .A:308 or .A:311 or .A:317 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (R)-Sulindac | Ligand Info | |||||
| Structure Description | AKR1C3 complex with sulindac | PDB:3R7M | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| 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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|
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:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:122 or .A:167 or .A:227 or .A:306 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: (R)-1-(Naphthalene-2-sulfonyl)-piperidine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid (86) | PDB:4FA3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [19] |
| PDB Sequence |
QCVKLNDGHF
15 MPVLGFGTYA25 PPEVPRSKAL35 EVTKLAIEAG45 FRHIDSAHLY55 NNEEQVGLAI 65 RSKIADGSVK75 REDIFYTSKL85 WSTFHRPELV95 RPALENSLKK105 AQLDYVDLYL 115 IHSPMSLKPG125 IFDIVDLCTT147 WEAMEKCKDA157 GLAKSIGVSN167 FNRRQLEMIL 177 NKPGLKYKPV187 CNQVECHPYF197 NRSKLLDFCK207 SKDIVLVAYS217 ALGSQRDKRW 227 VDPNSPVLLE237 DPVLCALAKK247 HKRTPALIAL257 RYQLQRGVVV267 LAKSYNEQRI 277 RQNVQVFEFQ287 LTAEDMKAID297 GLDRNLHYFN307 SDSFASHPNY317 PYSDE |
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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 .0SL or .0SL2 or .0SL3 or :30SL;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:120 or .A:167 or .A:216 or .A:227 or .A:306 or .A:311 or .A:317 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: [4-(4-Chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone | Ligand Info | |||||
| Structure Description | Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (4-(4-Chlorophenyl)piperazin-1-yl)(morpholino)methanone (24) | PDB:4HMN | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [20] |
| PDB Sequence |
QCVKLNDGHF
15 MPVLGFGTYA25 PPEVPRSKAL35 EVTKLAIEAG45 FRHIDSAHLY55 NNEEQVGLAI 65 RSKIADGSVK75 REDIFYTSKL85 WSTFHRPELV95 RPALENSLKK105 AQLDYVDLYL 115 IHSPMSLKPV137 IFDIVDLCTT147 WEAMEKCKDA157 GLAKSIGVSN167 FNRRQLEMIL 177 NKPGLKYKPV187 CNQVECHPYF197 NRSKLLDFCK207 SKDIVLVAYS217 ALGSQRDKRW 227 VDPNSPVLLE237 DPVLCALAKK247 HKRTPALIAL257 RYQLQRGVVV267 LAKSYNEQRI 277 RQNVQVFEFQ287 LTAEDMKAID297 GLDRNLHYFN307 SDSFASHPNY317 PYSDEY |
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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 .16J or .16J2 or .16J3 or :316J;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:86 or .A:117 or .A:118 or .A:120 or .A:167 or .A:216 or .A:222 or .A:227 or .A:306 or .A:311 or .A:317 or .A:318 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Nitro-2-({4-[3-(Trifluoromethyl)phenyl]piperazin-1-Yl}methyl)phenol | Ligand Info | |||||
| Structure Description | 17beta-HSD5 in complex with 4-nitro-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol | PDB:4XVD | ||||
| Method | X-ray diffraction | Resolution | 2.81 Å | Mutation | No | [16] |
| PDB Sequence |
QCVKLNDGHF
15 MPVLGFGTYA25 PPEVPRSKAL35 EVTKLAIEAG45 FRHIDSAHLY55 NNEEQVGLAI 65 RSKIADGSVK75 REDIFYTSKL85 WSTFHRPELV95 RPALENSLKK105 AQLDYVDLYL 115 IHSPMSLKPE127 LSPTDENGKV137 IFDIVDLCTT147 WEAMEKCKDA157 GLAKSIGVSN 167 FNRRQLEMIL177 NKPGLKYKPV187 CNQVECHPYF197 NRSKLLDFCK207 SKDIVLVAYS 217 ALGSQRDKRW227 VDPNSPVLLE237 DPVLCALAKK247 HKRTPALIAL257 RYQLQRGVVV 267 LAKSYNEQRI277 RQNVQVFEFQ287 LTAEDMKAID297 GLDRNLHYFN307 SDSFASHPNY 317 PYSD
|
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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 .WDV or .WDV2 or .WDV3 or :3WDV;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:117 or .A:120 or .A:167 or .A:216 or .A:222 or .A:224 or .A:227 or .A:304 or .A:306 or .A:307 or .A:308 or .A:311 or .A:312 or .A:317 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Akr1C3-IN-6 | Ligand Info | |||||
| Structure Description | Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid | PDB:6F2U | ||||
| Method | X-ray diffraction | Resolution | 1.88 Å | Mutation | No | [15] |
| 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 NYPY
|
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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 .CJ2 or .CJ22 or .CJ23 or :3CJ2;style chemicals stick;color identity;select .A:24 or .A:54 or .A:55 or .A:84 or .A:86 or .A:117 or .A:118 or .A:119 or .A:120 or .A:167 or .A:192 or .A:216 or .A:217 or .A:221 or .A:227 or .A:228 or .A:305 or .A:306 or .A:308 or .A:318 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR24
3.858
LEU54
3.629
TYR55
2.559
LYS84
4.654
TRP86
3.650
HIS117
2.697
SER118
3.778
PRO119
4.558
MET120
4.725
ASN167
3.276
GLU192
3.722
|
|||||
| Ligand Name: 2-azanylidene-N-(4-methylphenyl)-8-oxidanyl-chromene-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2j | PDB:7C7G | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [14] |
| PDB Sequence |
HQCVKLNDGH
14 FMPVLGFGTY24 APPEVPRSKA34 LEVTKLAIEA44 GFRHIDSAHL54 YNNEEQVGLA 64 IRSKIADGSV74 KREDIFYTSK84 LWSTFHRPEL94 VRPALENSLK104 KAQLDYVDLY 114 LIHSPMSLKP124 GEELSPTDEN134 GKVIFDIVDL144 CTTWEAMEKC154 KDAGLAKSIG 164 VSNFNRRQLE174 MILNKPGLKY184 KPVCNQVECH194 PYFNRSKLLD204 FCKSKDIVLV 214 AYSALGSQRD224 KRWVDPNSPV234 LLEDPVLCAL244 AKKHKRTPAL254 IALRYQLQRG 264 VVVLAKSYNE274 QRIRQNVQVF284 EFQLTAEDMK294 AIDGLDRNLH304 YFNSDSFASH 314 PNYPYS
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Prostaglandin F2alpha formation from prostaglandin H2 by prostaglandin F synthase (PGFS): crystal structure of PGFS containing bimatoprost. Biochemistry. 2006 Feb 21;45(7):1987-96. | ||||
| REF 2 | In?vitro inhibition of AKR1Cs by sulphonylureas and the structural basis. Chem Biol Interact. 2015 Oct 5;240:310-5. | ||||
| REF 3 | 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 4 | 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. | ||||
| REF 5 | Crystal structure of human prostaglandin F synthase (AKR1C3). Biochemistry. 2004 Mar 2;43(8):2188-98. | ||||
| REF 6 | Development of potent and selective indomethacin analogues for the inhibition of AKR1C3 (Type 5 17-hydroxysteroid dehydrogenase/prostaglandin F synthase) in castrate-resistant prostate cancer. J Med Chem. 2013 Mar 28;56(6):2429-46. | ||||
| REF 7 | Crystal structures of AKR1C3 containing an N-(aryl)amino-benzoate inhibitor and a bifunctional AKR1C3 inhibitor and androgen receptor antagonist. Therapeutic leads for castrate resistant prostate cancer. Bioorg Med Chem Lett. 2012 May 15;22(10):3492-7. | ||||
| REF 8 | Crystal structures of the multispecific 17beta-hydroxysteroid dehydrogenase type 5: critical androgen regulation in human peripheral tissues. Mol Endocrinol. 2004 Jul;18(7):1798-807. | ||||
| REF 9 | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors. Bioorg Med Chem. 2018 Dec 1;26(22):5934-5943. | ||||
| REF 10 | Structure of AKR1C3 with 3-phenoxybenzoic acid bound. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2012 Apr 1;68(Pt 4):409-13. | ||||
| REF 11 | Crystal Structure of AKR1C3 complexed with octyl gallate | ||||
| REF 12 | Structure-based inhibitor design for an enzyme that binds different steroids: a potent inhibitor for human type 5 17beta-hydroxysteroid dehydrogenase. J Biol Chem. 2007 Mar 16;282(11):8368-79. | ||||
| REF 13 | Bioisosteres of Indomethacin as Inhibitors of Aldo-Keto Reductase 1C3. ACS Med Chem Lett. 2019 Jan 28;10(4):437-443. | ||||
| REF 14 | Development of Novel AKR1C3 Inhibitors as New Potential Treatment for Castration-Resistant Prostate Cancer. J Med Chem. 2020 Sep 24;63(18):10396-10411. | ||||
| REF 15 | Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid. Eur J Med Chem. 2018 Apr 25;150:930-945. | ||||
| REF 16 | Structures of complexes of type 5 17beta-hydroxysteroid dehydrogenase with structurally diverse inhibitors: insights into the conformational changes upon inhibitor binding. Acta Crystallogr D Biol Crystallogr. 2015 Apr;71(Pt 4):918-27. | ||||
| REF 17 | Breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide trapped in active site of AKR1C3 | ||||
| REF 18 | Synthesis and structure-activity relationships for 1-(4-(piperidin-1-ylsulfonyl)phenyl)pyrrolidin-2-ones as novel non-carboxylate inhibitors of the aldo-keto reductase enzyme AKR1C3. Eur J Med Chem. 2013 Apr;62:738-44. | ||||
| REF 19 | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic Acids: highly potent and selective inhibitors of the type 5 17--hydroxysteroid dehydrogenase AKR1C3. J Med Chem. 2012 Sep 13;55(17):7746-58. | ||||
| REF 20 | Morpholylureas are a new class of potent and selective inhibitors of the type 5 17-beta-hydroxysteroid dehydrogenase (AKR1C3). Bioorg Med Chem. 2014 Feb 1;22(3):967-77. | ||||
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