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 | 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: 1ZQ5 Crystal structure of human androgenic 17beta-hydroxysteroid dehydrogenase type 5 in complexed with a potent inhibitor EM1404 | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [1] |
| 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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|
|
PHE21
4.886
GLY22
3.360
THR23
3.423
TYR24
3.079
ASP50
2.724
TYR55
3.303
LYS84
3.810
HIS117
3.376
SER166
2.785
ASN167
2.830
GLN190
2.898
TYR216
3.122
SER217
2.741
ALA218
3.580
LEU219
3.130
GLY220
3.552
|
|||||
| PDB ID: 2FGB Crystal structure of human 17bet a-hydroxysteroid dehydrogenase type 5 in complexes with PEG and NADP | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
| PDB Sequence |
MDSKQQCVKL
10 NDGHFMPVLG20 FGTYAPPEVP30 RSKALEVTKL40 AIEAGFRHID50 SAHLYNNEEQ 60 VGLAIRSKIA70 DGSVKREDIF80 YTSKLWSTFH90 RPELVRPALE100 NSLKKAQLDY 110 VDLYLIHSPM120 SLKPGEIFDI141 VDLCTTWEAM151 EKCKDAGLAK161 SIGVSNFNRR 171 QLEMILNKPG181 LKYKPVCNQV191 ECHPYFNRSK201 LLDFCKSKDI211 VLVAYSALGS 221 QRDKRWVDPN231 SPVLLEDPVL241 CALAKKHKRT251 PALIALRYQL261 QRGVVVLAKS 271 YNEQRIRQNV281 QVFEFQLTAE291 DMKAIDGLDR301 NLHYFNSDSF311 ASHPNYPYSD 321 EY
|
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|
|
PHE21
4.929
GLY22
3.374
THR23
3.473
TYR24
3.129
ASP50
2.699
TYR55
3.281
LYS84
3.864
HIS117
3.362
SER166
2.802
ASN167
2.884
GLN190
2.953
TYR216
3.121
SER217
2.721
ALA218
3.569
LEU219
3.129
GLY220
3.565
|
|||||
| PDB ID: 1RY0 Structure of prostaglandin F synthase with prostaglandin D2 | ||||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [2] |
| 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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|
|
PHE21
4.942
GLY22
3.210
THR23
3.368
TYR24
3.095
ASP50
2.635
TYR55
3.176
LYS84
3.698
HIS117
3.581
SER166
2.875
ASN167
2.818
GLN190
2.960
TYR216
3.349
SER217
2.814
ALA218
3.685
LEU219
3.201
|
|||||
| PDB ID: 6GXK Crystal structure of Aldo-Keto Reductase 1C3 (AKR1C3) complexed with inhibitor. | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| 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 .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY22
3.321
THR23
3.339
TYR24
3.071
ASP50
2.756
TYR55
3.349
LYS84
3.747
HIS117
3.444
SER166
2.797
ASN167
2.868
GLN190
2.985
TYR216
3.187
SER217
2.641
ALA218
3.691
LEU219
3.207
GLY220
3.550
|
|||||
| PDB ID: 4DBW Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 2'-desmethyl-indomethacin | ||||||
| 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
|
|||||
|
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: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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY22
3.394
THR23
3.356
TYR24
3.088
ASP50
2.938
TYR55
3.293
LYS84
3.790
HIS117
3.373
SER166
2.827
ASN167
2.899
GLN190
3.008
TYR216
3.130
SER217
2.722
ALA218
3.584
LEU219
3.178
GLY220
3.544
|
|||||
| PDB ID: 4DBS Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3'-[(4-nitronaphthalen-1-yl)amino]benzoic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [5] |
| 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 .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .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
|
GLY22
3.301
THR23
3.279
TYR24
3.158
ASP50
2.771
TYR55
3.305
LYS84
3.929
HIS117
3.514
SER166
2.828
ASN167
2.882
GLN190
3.042
TYR216
3.209
SER217
2.773
ALA218
3.700
LEU219
3.209
GLY220
3.645
|
|||||
| PDB ID: 1XF0 Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) complexed with delta4-androstene-3,17-dione and NADP | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| 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
|
|||||
|
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.891
GLY22
3.389
THR23
3.587
TYR24
3.174
ASP50
2.828
TYR55
3.211
LYS84
3.834
HIS117
3.362
SER166
2.933
ASN167
2.870
GLN190
2.964
TYR216
3.197
SER217
2.751
ALA218
3.501
LEU219
2.979
GLY220
3.334
|
|||||
| PDB ID: 2F38 Crystal structure of prostaglandin F synathase containing bimatoprost | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [7] |
| 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
|
|||||
|
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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.943
GLY22
3.083
THR23
3.351
TYR24
3.103
ASP50
2.562
TYR55
3.189
LYS84
3.912
HIS117
3.432
SER166
3.007
ASN167
2.875
GLN190
2.974
TYR216
3.358
SER217
2.765
ALA218
3.622
LEU219
3.222
|
|||||
| PDB ID: 4ZFC Crystal structure of AKR1C3 complexed with glicazide | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [8] |
| 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 .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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.872
GLY22
3.386
THR23
3.411
TYR24
3.205
ASP50
2.739
TYR55
3.009
LYS84
3.612
HIS117
3.439
SER166
2.862
ASN167
2.845
GLN190
2.957
TYR216
3.193
SER217
2.590
ALA218
3.510
LEU219
3.153
GLY220
3.634
|
|||||
| PDB ID: 4YVV Crystal structure of AKR1C3 complexed with glibenclamide | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [8] |
| 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 .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:51 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
4.923
GLY22
3.279
THR23
3.359
TYR24
3.174
ASP50
2.904
SER51
4.921
TYR55
3.054
LYS84
3.809
HIS117
3.452
SER166
2.748
ASN167
2.910
GLN190
3.017
TYR216
3.091
SER217
2.630
ALA218
3.460
LEU219
3.165
|
|||||
| PDB ID: 4YVX Crystal structure of AKR1C3 complexed with glimepiride | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [8] |
| 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 .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:51 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
|
PHE21
4.987
GLY22
3.389
THR23
3.422
TYR24
3.105
ASP50
2.738
SER51
4.979
TYR55
3.036
LYS84
3.826
HIS117
3.499
SER166
2.890
ASN167
2.931
GLN190
2.970
TYR216
3.090
SER217
2.628
ALA218
3.556
LEU219
3.153
|
|||||
| PDB ID: 6A7B AKR1C3 complexed with new inhibitor with novel scaffold | ||||||
| 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
|
|||||
|
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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.938
GLY22
3.285
THR23
3.538
TYR24
3.590
ASP50
2.683
TYR55
3.357
LYS84
3.972
HIS117
3.638
SER166
2.888
ASN167
2.800
GLN190
3.009
TYR216
3.078
SER217
2.545
ALA218
3.488
LEU219
2.913
|
|||||
| PDB ID: 4DBU Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3-((4 -(trifluoromethyl)phenyl)amino)benzoic acid | ||||||
| Method | X-ray diffraction | Resolution | 2.53 Å | Mutation | No | [5] |
| 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 .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .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
|
GLY22
2.934
THR23
3.264
TYR24
3.207
ASP50
2.840
TYR55
3.118
LYS84
3.951
HIS117
3.664
SER166
2.964
ASN167
3.039
GLN190
2.936
TYR216
3.141
SER217
2.898
ALA218
3.890
LEU219
3.227
GLY220
4.004
|
|||||
| PDB ID: 7C7F Crystal structures of AKR1C3 binary complex with NADP+ | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [10] |
| 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 PNYPYSDEY
|
|||||
|
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
4.876
GLY22
3.345
THR23
3.560
TYR24
3.174
ASP50
2.754
TYR55
3.155
LYS84
3.832
HIS117
3.511
SER166
2.732
ASN167
3.032
GLN190
2.991
TYR216
3.210
SER217
2.782
ALA218
3.505
LEU219
3.119
GLY220
3.273
|
|||||
| PDB ID: 7C7G Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2j | ||||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [10] |
| 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
|
|||||
|
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:22 or .A:23 or .A:24 or .A:50 or .A:51 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY22
3.172
THR23
3.271
TYR24
3.094
ASP50
2.576
SER51
4.863
TYR55
3.215
LYS84
3.934
HIS117
3.629
SER166
2.831
ASN167
2.884
GLN190
2.857
TYR216
3.181
SER217
2.556
ALA218
3.650
LEU219
3.165
GLY220
3.284
|
|||||
| PDB ID: 7C7H Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2l | ||||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [10] |
| 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
|
|||||
|
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:22 or .A:23 or .A:24 or .A:50 or .A:51 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
|
GLY22
3.209
THR23
3.303
TYR24
3.096
ASP50
2.497
SER51
4.859
TYR55
3.158
LYS84
3.911
HIS117
3.615
SER166
2.867
ASN167
2.952
GLN190
2.855
TYR216
3.185
SER217
2.553
ALA218
3.652
LEU219
3.181
GLY220
3.281
|
|||||
| PDB ID: 6F78 Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.30 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 NYPYSDEY
|
|||||
|
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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.967
GLY22
3.358
THR23
3.460
TYR24
3.126
ASP50
2.711
TYR55
3.265
LYS84
3.893
HIS117
3.434
SER166
2.836
ASN167
2.921
GLN190
2.934
TYR216
3.184
SER217
2.714
ALA218
3.589
LEU219
3.149
|
|||||
| PDB ID: 1S1P Crystal structures of prostaglandin D2 11-ketoreductase (AKR1C3) in complex with the non-steroidal anti-inflammatory drugs flufenamic acid and indomethacin | ||||||
| Method | X-ray diffraction | Resolution | 1.20 Å | Mutation | No | [12] |
| 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 .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
|
|||||
| PDB ID: 4WDT 17beta-HSD5 in complex with 2-nitro-5-(phenylsulfonyl)phenol | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | Yes | [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 NYPYS
|
|||||
|
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.916
GLY22
3.286
THR23
3.426
TYR24
3.028
ASP50
2.675
TYR55
3.198
LYS84
3.921
HIS117
3.595
SER166
2.825
ASN167
2.809
GLN190
2.973
TYR216
3.192
SER217
2.771
ALA218
3.491
LEU219
3.058
GLY220
3.519
|
|||||
| PDB ID: 4XVE 17beta-HSD5 in complex with 3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one | ||||||
| Method | X-ray diffraction | Resolution | 1.55 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 NYPYS
|
|||||
|
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
4.881
GLY22
3.323
THR23
3.424
TYR24
3.138
ASP50
2.697
TYR55
3.280
LYS84
3.893
HIS117
3.472
SER166
2.836
ASN167
2.814
GLN190
2.920
TYR216
3.145
SER217
2.788
ALA218
3.523
LEU219
3.103
GLY220
3.480
|
|||||
| PDB ID: 4WRH 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 | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [14] |
| 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
|
|||||
|
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.951
GLY22
3.308
THR23
3.427
TYR24
3.161
ASP50
2.706
TYR55
3.191
LYS84
3.867
HIS117
3.562
SER166
2.834
ASN167
2.781
GLN190
2.935
TYR216
3.138
SER217
2.725
ALA218
3.544
LEU219
3.131
GLY220
3.505
|
|||||
| PDB ID: 4WDX 17beta-HSD5 in complex with [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone | ||||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | Yes | [13] |
| 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
|
|||||
|
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: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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY22
3.455
THR23
3.449
TYR24
3.087
ASP50
2.737
TYR55
3.191
LYS84
3.754
HIS117
3.423
SER166
2.985
ASN167
2.718
GLN190
2.983
TYR216
3.140
SER217
2.860
ALA218
3.509
LEU219
3.162
GLY220
3.646
|
|||||
| PDB ID: 3UGR AKR1C3 complex with indomethacin at pH 6.8 | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [15] |
| 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 |
|||||
|
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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.944
GLY22
3.321
THR23
3.375
TYR24
3.082
ASP50
2.701
TYR55
3.023
LYS84
3.828
HIS117
3.464
SER166
2.860
ASN167
2.839
GLN190
2.935
TYR216
3.210
SER217
2.813
ALA218
3.591
LEU219
3.090
|
|||||
| PDB ID: 3UWE AKR1C3 complexed with 3-phenoxybenzoic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [16] |
| 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
|
|||||
|
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
4.943
GLY22
3.382
THR23
3.424
TYR24
3.055
ASP50
2.730
TYR55
3.269
LYS84
3.858
HIS117
3.352
SER166
2.815
ASN167
2.830
GLN190
2.937
TYR216
3.174
SER217
2.726
ALA218
3.594
LEU219
3.116
GLY220
3.500
|
|||||
| 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 | [12] |
| 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 .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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.920
GLY22
3.270
THR23
3.378
TYR24
3.052
ASP50
2.742
TYR55
3.136
LYS84
3.834
HIS117
3.513
SER166
2.772
ASN167
2.812
GLN190
2.914
TYR216
3.215
SER217
2.728
ALA218
3.543
LEU219
3.077
|
|||||
| PDB ID: 4DZ5 W227F active site mutant of AKR1C3 | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [17] |
| PDB Sequence |
KHQCVKLNDG
13 HFMPVLGFGT23 YAPPEVPRSK33 ALEVTKLAIE43 AGFRHIDSAH53 LYNNEEQVGL 63 AIRSKIADGS73 VKREDIFYTS83 KLWSTFHRPE93 LVRPALENSL103 KKAQLDYVDL 113 YLIHSPMSLK123 PIFDIVDLCT146 TWEAMEKCKD156 AGLAKSIGVS166 NFNRRQLEMI 176 LNKPGLKYKP186 VCNQVECHPY196 FNRSKLLDFC206 KSKDIVLVAY216 SALGSQRDKR 226 FVDPNSPVLL236 EDPVLCALAK246 KHKRTPALIA256 LRYQLQRGVV266 VLAKSYNEQR 276 IRQNVQVFEF286 QLTAEDMKAI296 DGLDRNLHYF306 NSDSFASHPN316 YPYSD |
|||||
|
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
4.868
GLY22
3.279
THR23
3.434
TYR24
3.116
ASP50
2.769
TYR55
3.238
LYS84
3.823
HIS117
3.498
SER166
2.817
ASN167
2.771
GLN190
2.928
TYR216
3.116
SER217
2.763
ALA218
3.562
LEU219
3.078
GLY220
3.496
|
|||||
| PDB ID: 4WDU 17beta-HSD5 in complex with 4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [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 NYPYS
|
|||||
|
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.960
GLY22
3.237
THR23
3.414
TYR24
3.152
ASP50
2.821
TYR55
3.132
LYS84
3.806
HIS117
3.374
SER166
2.854
ASN167
2.772
GLN190
2.875
TYR216
3.150
SER217
2.650
ALA218
3.558
LEU219
3.060
GLY220
3.511
|
|||||
| PDB ID: 3UG8 AKR1C3 complex with indomethacin at pH 7.5 | ||||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [15] |
| 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 |
|||||
|
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; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.855
GLY22
3.326
THR23
3.371
TYR24
2.990
ASP50
2.717
TYR55
3.199
LYS84
3.806
HIS117
3.445
SER166
2.844
ASN167
2.859
GLN190
2.958
TYR216
3.091
SER217
2.829
ALA218
3.655
LEU219
3.104
|
|||||
| PDB ID: 1S2C 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 | 1.80 Å | Mutation | No | [12] |
| 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 .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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.905
GLY22
3.330
THR23
3.402
TYR24
3.079
ASP50
2.762
TYR55
3.197
LYS84
3.823
HIS117
3.417
SER166
2.717
ASN167
2.824
GLN190
2.946
TYR216
3.148
SER217
2.759
ALA218
3.561
LEU219
3.126
GLY220
3.527
|
|||||
| PDB ID: 3R8G AKR1C3 complex with ibuprofen | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [15] |
| 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 |
|||||
|
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
4.931
GLY22
3.308
THR23
3.347
TYR24
3.094
ASP50
2.724
TYR55
3.014
LYS84
3.716
HIS117
3.285
SER166
2.821
ASN167
2.777
GLN190
2.868
TYR216
3.213
SER217
2.701
ALA218
3.544
LEU219
3.116
GLY220
3.544
|
|||||
| PDB ID: 3R8H AKR1C3 complex with zomepirac | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [15] |
| 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 |
|||||
|
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; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.890
GLY22
3.335
THR23
3.493
TYR24
3.085
ASP50
2.730
TYR55
3.312
LYS84
3.830
HIS117
3.265
SER166
2.785
ASN167
2.848
GLN190
2.881
TYR216
3.191
SER217
2.825
ALA218
3.563
LEU219
3.082
|
|||||
| PDB ID: 3UFY AKR1C3 complex with R-naproxen | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [15] |
| 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 |
|||||
|
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
4.863
GLY22
3.354
THR23
3.402
TYR24
3.078
ASP50
2.793
TYR55
3.055
LYS84
3.673
HIS117
3.363
SER166
2.817
ASN167
2.795
GLN190
2.952
TYR216
3.267
SER217
2.899
ALA218
3.636
LEU219
3.116
GLY220
3.522
|
|||||
| PDB ID: 4WDW 17beta-HSD5 in complex with 3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone | ||||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [13] |
| 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
|
|||||
|
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: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
|
GLY22
3.288
THR23
3.389
TYR24
3.241
ASP50
2.809
TYR55
3.184
LYS84
3.643
HIS117
3.455
SER166
2.775
ASN167
2.861
GLN190
2.943
TYR216
3.195
SER217
2.598
ALA218
3.464
LEU219
3.070
GLY220
3.622
|
|||||
| PDB ID: 3R6I AKR1C3 complex with meclofenamic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [15] |
| 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 |
|||||
|
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
4.874
GLY22
3.318
THR23
3.438
TYR24
3.118
ASP50
2.809
TYR55
3.071
LYS84
3.868
HIS117
3.301
SER166
2.748
ASN167
2.845
GLN190
2.899
TYR216
3.180
SER217
2.689
ALA218
3.657
LEU219
3.187
GLY220
3.587
|
|||||
| PDB ID: 4H7C Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 1-{4-[(2-methyl-1-piperidinyl)sulfonyl]phenyl}-2-pyrrolidinone | ||||||
| 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 |
|||||
|
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:51 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.797
GLY22
3.334
THR23
3.427
TYR24
3.120
ASP50
2.706
SER51
4.934
TYR55
2.881
LYS84
3.804
HIS117
3.358
SER166
2.777
ASN167
2.799
GLN190
3.033
TYR216
3.151
SER217
2.814
ALA218
3.552
LEU219
3.174
|
|||||
| PDB ID: 1S1R Crystal structures of prostaglandin D2 11-ketoreductase (AKR1C3) in complex with the non-steroidal anti-inflammatory drugs flufenamic acid and indomethacin | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [12] |
| 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
|
|||||
|
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: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
|
GLY22
3.364
THR23
3.499
TYR24
3.274
ASP50
2.724
TYR55
3.158
LYS84
3.819
HIS117
3.413
SER166
2.815
ASN167
2.732
GLN190
2.939
TYR216
3.175
SER217
2.823
ALA218
3.486
LEU219
3.069
GLY220
3.605
|
|||||
| PDB ID: 3R43 AKR1C3 complexed with mefenamic acid | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [15] |
| 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
|
|||||
|
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.875
GLY22
3.309
THR23
3.370
TYR24
3.032
ASP50
2.782
TYR55
3.164
LYS84
3.933
HIS117
3.325
SER166
2.760
ASN167
2.897
GLN190
2.952
TYR216
3.097
SER217
2.816
ALA218
3.670
LEU219
3.211
GLY220
3.657
|
|||||
| PDB ID: 4FAL Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-N-methylbenzamide (80) | ||||||
| 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 |
|||||
|
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
4.893
GLY22
3.289
THR23
3.441
TYR24
3.183
ASP50
2.684
TYR55
3.047
LYS84
3.759
HIS117
3.390
SER166
2.972
ASN167
2.878
GLN190
2.920
TYR216
3.179
SER217
2.737
ALA218
3.632
LEU219
3.101
GLY220
3.506
|
|||||
| PDB ID: 4FAM Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)benzoic acid (17) | ||||||
| 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
|
|||||
|
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.854
GLY22
3.260
THR23
3.402
TYR24
3.128
ASP50
2.614
TYR55
3.356
LYS84
4.140
HIS117
3.582
SER166
2.792
ASN167
2.774
GLN190
2.955
TYR216
3.229
SER217
2.860
ALA218
3.609
LEU219
3.206
GLY220
3.608
|
|||||
| PDB ID: 5HNT Crystal Structure of AKR1C3 complexed with CAPE | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [20] |
| 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 .NAP or .NAP2 or .NAP3 or :3NAP;style chemicals stick;color identity;select .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
|
GLY22
3.404
THR23
3.479
TYR24
3.122
ASP50
2.746
TYR55
3.278
LYS84
4.066
HIS117
3.608
SER166
2.802
ASN167
2.931
GLN190
2.934
TYR216
3.141
SER217
2.723
ALA218
3.538
LEU219
3.037
GLY220
3.426
|
|||||
| PDB ID: 5HNU Crystal Structure of AKR1C3 complexed with octyl gallate | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [21] |
| 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 .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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.939
GLY22
3.249
THR23
3.385
TYR24
3.139
ASP50
2.673
TYR55
3.128
LYS84
3.896
HIS117
3.552
SER166
2.860
ASN167
2.941
GLN190
2.839
TYR216
3.127
SER217
2.717
ALA218
3.581
LEU219
3.129
GLY220
3.482
|
|||||
| PDB ID: 3R94 AKR1C3 complex with flurbiprofen | ||||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [15] |
| 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 |
|||||
|
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
4.951
GLY22
3.323
THR23
3.412
TYR24
3.178
ASP50
2.762
TYR55
3.059
LYS84
3.772
HIS117
3.330
SER166
2.907
ASN167
2.783
GLN190
2.805
TYR216
3.174
SER217
2.834
ALA218
3.460
LEU219
3.061
GLY220
3.377
|
|||||
| PDB ID: 3R7M AKR1C3 complex with sulindac | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [15] |
| 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 |
|||||
|
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.944
GLY22
3.373
THR23
3.492
TYR24
3.312
ASP50
2.917
TYR55
3.191
LYS84
3.817
HIS117
3.544
SER166
2.767
ASN167
2.904
GLN190
2.842
TYR216
3.024
SER217
2.767
ALA218
3.667
LEU219
3.100
GLY220
3.581
|
|||||
| PDB ID: 4FA3 Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid (86) | ||||||
| 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 |
|||||
|
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
4.996
GLY22
3.346
THR23
3.481
TYR24
3.172
ASP50
2.791
TYR55
3.207
LYS84
3.939
HIS117
3.319
SER166
2.846
ASN167
2.889
GLN190
3.021
TYR216
3.229
SER217
2.883
ALA218
3.791
LEU219
3.229
GLY220
3.520
|
|||||
| PDB ID: 3R58 AKR1C3 complex with naproxen | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [15] |
| 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 |
|||||
|
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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.884
GLY22
3.298
THR23
3.482
TYR24
3.081
ASP50
2.929
TYR55
3.204
LYS84
3.679
HIS117
3.268
SER166
2.918
ASN167
2.895
GLN190
2.804
TYR216
3.089
SER217
2.584
ALA218
3.519
LEU219
3.131
GLY220
3.516
|
|||||
| PDB ID: 4HMN Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with (4-(4-Chlorophenyl)piperazin-1-yl)(morpholino)methanone (24) | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [22] |
| 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 |
|||||
|
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
4.824
GLY22
3.308
THR23
3.419
TYR24
3.343
ASP50
2.833
TYR55
3.066
LYS84
3.955
HIS117
3.673
SER166
2.993
ASN167
2.879
GLN190
2.912
TYR216
3.060
SER217
2.811
ALA218
3.651
LEU219
3.214
GLY220
3.569
|
|||||
| PDB ID: 4XVD 17beta-HSD5 in complex with 4-nitro-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol | ||||||
| Method | X-ray diffraction | Resolution | 2.81 Å | Mutation | No | [13] |
| 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 .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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE21
4.842
GLY22
2.996
THR23
2.969
TYR24
3.099
ASP50
2.375
TYR55
3.010
LYS84
3.639
HIS117
3.348
SER166
2.966
ASN167
3.069
GLN190
2.879
TYR216
3.359
SER217
2.634
ALA218
3.836
LEU219
3.152
GLY220
3.566
|
|||||
| PDB ID: 6F2U Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid | ||||||
| Method | X-ray diffraction | Resolution | 1.88 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 NYPY
|
|||||
|
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: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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY22
3.347
THR23
3.435
TYR24
3.107
ASP50
2.871
TYR55
3.374
LYS84
4.022
HIS117
3.532
SER166
2.931
ASN167
2.941
GLN190
2.990
TYR216
3.297
SER217
2.700
ALA218
3.601
LEU219
3.192
GLY220
3.473
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | Crystal structure of human prostaglandin F synthase (AKR1C3). Biochemistry. 2004 Mar 2;43(8):2188-98. | ||||
| REF 3 | Bioisosteres of Indomethacin as Inhibitors of Aldo-Keto Reductase 1C3. ACS Med Chem Lett. 2019 Jan 28;10(4):437-443. | ||||
| REF 4 | 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 5 | 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 6 | 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 7 | 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 8 | In?vitro inhibition of AKR1Cs by sulphonylureas and the structural basis. Chem Biol Interact. 2015 Oct 5;240:310-5. | ||||
| 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 | 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 11 | 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 12 | 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 13 | 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 14 | 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 15 | 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 16 | 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 17 | Validating PR-104A binding to 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 | Crystal Structure of AKR1C3 complexed with octyl gallate | ||||
| REF 21 | Crystal Structure of AKR1C3 complexed with octyl gallte | ||||
| REF 22 | 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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