Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T23787 | Target Info | |||
| Target Name | Renal carcinoma antigen NY-REN-56 (PFKFB3) | ||||
| Synonyms | iPFK2; Renal carcinoma antigen NYREN56; PFKFB3; Fructose2,6bisphosphatase; 6phosphofructo2kinase/fructose2,6bisphosphatase 3; 6PF2K/Fru2,6P2ase brain/placentatype isozyme; 6PF2K/Fru2,6P2ase 3 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PFKFB3 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Glutathione | Ligand Info | |||||
| Structure Description | S-glutathionylated PFKFB3 | PDB:4MA4 | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [1] |
| PDB Sequence |
LELTQSRVQK
11 IWVPVDHRPS21 LPNSPTVIVM39 VGLPARGKTY49 ISKKLTRYLN59 WIGVPTKVFN 69 VGEYRREAVK79 QYSSYNFFRP89 DNEEAMKVRK99 QCALAALRDV109 KSYLAKEGGQ 119 IAVFDATNTT129 RERRHMILHF139 AKENDFKAFF149 IESVCDDPTV159 VASNIMEVKI 169 SSPDYKDCNS179 AEAMDDFMKR189 ISCYEASYQP199 LDPDKCDRDL209 SLIKVIDVGR 219 RFLVNRVQDH229 IQSRIVYYLM239 NIHVQPRTIY249 LCRHGENEHN259 LQGRIGGDSG 269 LSSRGKKFAS279 ALSKFVEEQN289 LKDLRVWTSQ299 LKSTIQTAEA309 LRLPYEQWKA 319 LNEIDAGVCE329 ELTYEEIRDT339 YPEEYALREQ349 DKYYYRYPTG359 ESYQDLVQRL 369 EPVIMELERQ379 ENVLVICHQA389 VLRCLLAYFL399 DKSAEEMPYL409 KCPLHTVLKL 419 TPVAYGCRVE429 SIYLNVESVC439 THRERSNPLM456 RRNS
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| Ligand Name: Pyrophosphate 2- | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 2 | PDB:6HVI | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [2] |
| PDB Sequence |
PLELTQSRVQ
10 KIWVPVHRNS33 PTVIVMVGLP43 ARGKTYISKK53 LTRYLNWIGV63 PTKVFNVGEY 73 RREAVKQYSS83 YNFFRPDNEE93 AMKVRKQCAL103 AALRDVKSYL113 AKEGGQIAVF 123 DATNTTRERR133 HMILHFAKEN143 DFKAFFIESV153 CDDPTVVASN163 IMEVKISSPD 173 YKDCNSAEAM183 DDFMKRISCY193 EASYQPLDPD203 KCDRDLSLIK213 VIDVGRRFLV 223 NRVQDHIQSR233 IVYYLMNIHV243 QPRTIYLCRH253 GENEHNLQGR263 IGGDSGLSSR 273 GKKFASALSK283 FVEEQNLKDL293 RVWTSQLKST303 IQTAEALRLP313 YEQWKALNEI 323 DAGVCEELTY333 EEIRDTYPEE343 YALREQDKYY353 YRYPTGESYQ363 DLVQRLEPVI 373 MELERQENVL383 VICHQAVLRC393 LLAYFLDKSA403 EEMPYLKCPL413 HTVLKLTPVA 423 YGCRVESIYL433 NVESVCTHRE443 RSE
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of the human inducible form 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase | PDB:2AXN | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
LELTQSRVQK
11 IWVPVDHRPS21 LPRSCGPNSP34 TVIVMVGLPA44 RGKTYISKKL54 TRYLNWIGVP 64 TKVFNVGEYR74 REAVKQYSSY84 NFFRPDNEEA94 MKVRKQCALA104 ALRDVKSYLA 114 KEGGQIAVFD124 ATNTTRERRH134 MILHFAKEND144 FKAFFIESVC154 DDPTVVASNI 164 MEVKISSPDY174 KDCNSAEAMD184 DFMKRISCYE194 ASYQPLDPDK204 CDRDLSLIKV 214 IDVGRRFLVN224 RVQDHIQSRI234 VYYLMNIHVQ244 PRTIYLCRHG254 ENEHNLQGRI 264 GGDSGLSSRG274 KKFASALSKF284 VEEQNLKDLR294 VWTSQLKSTI304 QTAEALRLPY 314 EQWKALNEID324 AGVCEELTYE334 EIRDTYPEEY344 ALREQDKYYY354 RYPTGESYQD 364 LVQRLEPVIM374 ELERQENVLV384 ICHQAVLRCL394 LAYFLDKSAE404 EMPYLKCPLH 414 TVLKLTPVAY424 GCRVESIYLN434 VESVCTHRER444 SNPLMRRNSS731 S |
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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 .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:124 or .A:152 or .A:154 or .A:159 or .A:162 or .A:163 or .A:166 or .A:167 or .A:168 or .A:186 or .A:214 or .A:217 or .A:218 or .A:243 or .A:423 or .A:424; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU42
3.690
PRO43
3.653
ALA44
2.798
ARG45
2.900
GLY46
3.043
LYS47
2.749
THR48
2.721
TYR49
2.733
ILE50
4.281
ASP124
4.508
SER152
3.493
CYS154
4.113
VAL159
3.883
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Edetic acid | Ligand Info | |||||
| Structure Description | Crystal structure of the human inducible form 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase | PDB:2AXN | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [3] |
| PDB Sequence |
LELTQSRVQK
11 IWVPVDHRPS21 LPRSCGPNSP34 TVIVMVGLPA44 RGKTYISKKL54 TRYLNWIGVP 64 TKVFNVGEYR74 REAVKQYSSY84 NFFRPDNEEA94 MKVRKQCALA104 ALRDVKSYLA 114 KEGGQIAVFD124 ATNTTRERRH134 MILHFAKEND144 FKAFFIESVC154 DDPTVVASNI 164 MEVKISSPDY174 KDCNSAEAMD184 DFMKRISCYE194 ASYQPLDPDK204 CDRDLSLIKV 214 IDVGRRFLVN224 RVQDHIQSRI234 VYYLMNIHVQ244 PRTIYLCRHG254 ENEHNLQGRI 264 GGDSGLSSRG274 KKFASALSKF284 VEEQNLKDLR294 VWTSQLKSTI304 QTAEALRLPY 314 EQWKALNEID324 AGVCEELTYE334 EIRDTYPEEY344 ALREQDKYYY354 RYPTGESYQD 364 LVQRLEPVIM374 ELERQENVLV384 ICHQAVLRCL394 LAYFLDKSAE404 EMPYLKCPLH 414 TVLKLTPVAY424 GCRVESIYLN434 VESVCTHRER444 SNPLMRRNSS731 S |
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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 .EDT or .EDT2 or .EDT3 or :3EDT;style chemicals stick;color identity;select .A:41 or .A:42 or .A:43 or .A:44 or .A:47 or .A:48 or .A:69 or .A:70 or .A:71 or .A:72 or .A:74 or .A:75 or .A:86 or .A:87 or .A:98 or .A:124 or .A:125 or .A:126 or .A:127 or .A:168 or .A:173 or .A:186 or .A:189 or .A:193; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY41
4.614
LEU42
4.550
PRO43
3.424
ALA44
4.818
LYS47
2.839
THR48
3.338
ASN69
3.100
VAL70
4.198
GLY71
3.156
GLU72
4.635
ARG74
2.576
ARG75
3.019
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| Ligand Name: Phosphoenolpyruvate | Ligand Info | |||||
| Structure Description | PFKFB3 in complex with ADP and PEP | PDB:2DWO | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [4] |
| PDB Sequence |
LELTQSRVQK
11 IWVPVDHRPS21 LPRSCGPNSP34 TVIVMVGLPA44 RGKTYISKKL54 TRYLNWIGVP 64 TKVFNVGEYR74 REAVKQYSSY84 NFFRPDNEEA94 MKVRKQCALA104 ALRDVKSYLA 114 KEGGQIAVFD124 ATNTTRERRH134 MILHFAKEND144 FKAFFIESVC154 DDPTVVASNI 164 MEVKISSPDY174 KDCNSAEAMD184 DFMKRISCYE194 ASYQPLDPDK204 CDRDLSLIKV 214 IDVGRRFLVN224 RVQDHIQSRI234 VYYLMNIHVQ244 PRTIYLCRHG254 ENEHNLQGRI 264 GGDSGLSSRG274 KKFASALSKF284 VEEQNLKDLR294 VWTSQLKSTI304 QTAEALRLPY 314 EQWKALNEID324 AGVCEELTYE334 EIRDTYPEEY344 ALREQDKYYY354 RYPTGESYQD 364 LVQRLEPVIM374 ELERQENVLV384 ICHQAVLRCL394 LAYFLDKSAE404 EMPYLKCPLH 414 TVLKLTPVAY424 GCRVESIYLN434 VESVCTHRER444 SNPLMRRNS
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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 .PEP or .PEP2 or .PEP3 or :3PEP;style chemicals stick;color identity;select .A:70 or .A:71 or .A:74 or .A:87 or .A:98 or .A:125 or .A:126 or .A:127 or .A:132 or .A:189 or .A:193; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-betagamma-meATP | Ligand Info | |||||
| Structure Description | A pseudo substrate complex of 6-phosphofructo-2-kinase of PFKFB | PDB:2DWP | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [4] |
| PDB Sequence |
ELTQSRVQKI
12 WVPVDHRNSP34 TVIVMVGLPA44 RGKTYISKKL54 TRYLNWIGVP64 TKVFNVGEYR 74 REAVKQYSSY84 NFFRPDNEEA94 MKVRKQCALA104 ALRDVKSYLA114 KEGGQIAVFD 124 ATNTTRERRH134 MILHFAKEND144 FKAFFIESVC154 DDPTVVASNI164 MEVKISSPDY 174 KDCNSAEAMD184 DFMKRISCYE194 ASYQPLDPDK204 CDRDLSLIKV214 IDVGRRFLVN 224 RVQDHIQSRI234 VYYLMNIHVQ244 PRTIYLCRHG254 ENEHNLQGRI264 GGDSGLSSRG 274 KKFASALSKF284 VEEQNLKDLR294 VWTSQLKSTI304 QTAEALRLPY314 EQWKALNEID 324 AGVCEELTYE334 EIRDTYPEEY344 ALREQDKYYY354 RYPTGESYQD364 LVQRLEPVIM 374 ELERQENVLV384 ICHQAVLRCL394 LAYFLDKSAE404 EMPYLKCPLH414 TVLKLTPVAY 424 GCRVESIYLN434 VESVCTHRER444 S
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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 .ACP or .ACP2 or .ACP3 or :3ACP;style chemicals stick;color identity;select .A:42 or .A:43 or .A:44 or .A:45 or .A:46 or .A:47 or .A:48 or .A:49 or .A:50 or .A:124 or .A:126 or .A:152 or .A:154 or .A:159 or .A:163 or .A:166 or .A:167 or .A:168 or .A:186 or .A:214 or .A:217 or .A:218 or .A:243 or .A:423 or .A:424; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU42
3.718
PRO43
2.899
ALA44
2.948
ARG45
2.847
GLY46
3.046
LYS47
2.785
THR48
2.945
TYR49
2.622
ILE50
3.976
ASP124
4.566
THR126
3.906
SER152
3.308
CYS154
4.569
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| Ligand Name: 8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 2 | PDB:6HVI | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [2] |
| PDB Sequence |
PLELTQSRVQ
10 KIWVPVHRNS33 PTVIVMVGLP43 ARGKTYISKK53 LTRYLNWIGV63 PTKVFNVGEY 73 RREAVKQYSS83 YNFFRPDNEE93 AMKVRKQCAL103 AALRDVKSYL113 AKEGGQIAVF 123 DATNTTRERR133 HMILHFAKEN143 DFKAFFIESV153 CDDPTVVASN163 IMEVKISSPD 173 YKDCNSAEAM183 DDFMKRISCY193 EASYQPLDPD203 KCDRDLSLIK213 VIDVGRRFLV 223 NRVQDHIQSR233 IVYYLMNIHV243 QPRTIYLCRH253 GENEHNLQGR263 IGGDSGLSSR 273 GKKFASALSK283 FVEEQNLKDL293 RVWTSQLKST303 IQTAEALRLP313 YEQWKALNEI 323 DAGVCEELTY333 EEIRDTYPEE343 YALREQDKYY353 YRYPTGESYQ363 DLVQRLEPVI 373 MELERQENVL383 VICHQAVLRC393 LLAYFLDKSA403 EEMPYLKCPL413 HTVLKLTPVA 423 YGCRVESIYL433 NVESVCTHRE443 RSE
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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 .GV5 or .GV52 or .GV53 or :3GV5;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:153 or .A:154 or .A:159 or .A:163 or .A:166 or .A:167 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:241 or .A:242 or .A:243 or .A:423 or .A:424; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA44
4.193
ARG45
3.232
GLY46
3.829
TYR49
2.475
ILE50
3.632
SER152
3.191
VAL153
4.758
CYS154
3.664
VAL159
3.396
ASN163
2.932
GLU166
3.325
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| Ligand Name: beta-D-Fructose 6-phosphate | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 2 | PDB:6HVI | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [2] |
| PDB Sequence |
PLELTQSRVQ
10 KIWVPVHRNS33 PTVIVMVGLP43 ARGKTYISKK53 LTRYLNWIGV63 PTKVFNVGEY 73 RREAVKQYSS83 YNFFRPDNEE93 AMKVRKQCAL103 AALRDVKSYL113 AKEGGQIAVF 123 DATNTTRERR133 HMILHFAKEN143 DFKAFFIESV153 CDDPTVVASN163 IMEVKISSPD 173 YKDCNSAEAM183 DDFMKRISCY193 EASYQPLDPD203 KCDRDLSLIK213 VIDVGRRFLV 223 NRVQDHIQSR233 IVYYLMNIHV243 QPRTIYLCRH253 GENEHNLQGR263 IGGDSGLSSR 273 GKKFASALSK283 FVEEQNLKDL293 RVWTSQLKST303 IQTAEALRLP313 YEQWKALNEI 323 DAGVCEELTY333 EEIRDTYPEE343 YALREQDKYY353 YRYPTGESYQ363 DLVQRLEPVI 373 MELERQENVL383 VICHQAVLRC393 LLAYFLDKSA403 EEMPYLKCPL413 HTVLKLTPVA 423 YGCRVESIYL433 NVESVCTHRE443 RSE
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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 .F6P or .F6P2 or .F6P3 or :3F6P;style chemicals stick;color identity;select .A:252 or .A:253 or .A:259 or .A:263 or .A:264 or .A:265 or .A:322 or .A:323 or .A:325 or .A:333 or .A:347 or .A:351 or .A:356 or .A:362 or .A:387 or .A:388 or .A:389 or .A:392 or .A:407 or .A:440 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG252
4.124
HIS253
4.918
ASN259
3.876
ARG263
4.500
ILE264
3.333
GLY265
2.874
GLU322
2.536
ILE323
4.270
ALA325
4.993
TYR333
2.512
ARG347
2.942
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (2s)-N-[4-[1-Methyl-3-(1-Methylpyrazol-4-Yl)indol-5-Yl]oxyphenyl]pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with an indole inhibitor 6 | PDB:5AK0 | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [5] |
| PDB Sequence |
PLELTQSRVQ
10 KIWVPVDHRP20 SLPRSCGPNS33 PTVIVMVGLP43 ARGKTYISKK53 LTRYLNWIGV 63 PTKVFNVGEY73 RREAVKQYSS83 YNFFRPDNEE93 AMKVRKQCAL103 AALRDVKSYL 113 AKEGGQIAVF123 DATNTTRERR133 HMILHFAKEN143 DFKAFFIESV153 CDDPTVVASN 163 IMEVKISSPD173 YKDCNSAEAM183 DDFMKRISCY193 EASYQPLDPD203 KCDRDLSLIK 213 VIDVGRRFLV223 NRVQDHIQSR233 IVYYLMNIHV243 QPRTIYLCRH253 GENEHNLQGR 263 IGGDSGLSSR273 GKKFASALSK283 FVEEQNLKDL293 RVWTSQLKST303 IQTAEALRLP 313 YEQWKALNEI323 DAGVCEELTY333 EEIRDTYPEE343 YALREQDKYY353 YRYPTGESYQ 363 DLVQRLEPVI373 MELERQENVL383 VICHQAVLRC393 LLAYFLDKSA403 EEMPYLKCPL 413 HTVLKLTPVA423 YGCRVESIYL433 NVESVCTHRE443 RS
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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 .8V1 or .8V12 or .8V13 or :38V1;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:154 or .A:159 or .A:162 or .A:164 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:378 or .A:423; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA44
3.713
ARG45
3.148
GLY46
3.934
TYR49
3.553
ILE50
3.389
SER152
3.495
CYS154
3.821
VAL159
4.046
SER162
3.287
ILE164
3.600
VAL214
4.073
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| Ligand Name: Cyclohexaneacetic acid, 4-[4-[6-(aminocarbonyl)-3,5-dimethyl-2-pyrazinyl]phenyl]-, trans- | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with an indole inhibitor 6 | PDB:5AK0 | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [5] |
| PDB Sequence |
PLELTQSRVQ
10 KIWVPVDHRP20 SLPRSCGPNS33 PTVIVMVGLP43 ARGKTYISKK53 LTRYLNWIGV 63 PTKVFNVGEY73 RREAVKQYSS83 YNFFRPDNEE93 AMKVRKQCAL103 AALRDVKSYL 113 AKEGGQIAVF123 DATNTTRERR133 HMILHFAKEN143 DFKAFFIESV153 CDDPTVVASN 163 IMEVKISSPD173 YKDCNSAEAM183 DDFMKRISCY193 EASYQPLDPD203 KCDRDLSLIK 213 VIDVGRRFLV223 NRVQDHIQSR233 IVYYLMNIHV243 QPRTIYLCRH253 GENEHNLQGR 263 IGGDSGLSSR273 GKKFASALSK283 FVEEQNLKDL293 RVWTSQLKST303 IQTAEALRLP 313 YEQWKALNEI323 DAGVCEELTY333 EEIRDTYPEE343 YALREQDKYY353 YRYPTGESYQ 363 DLVQRLEPVI373 MELERQENVL383 VICHQAVLRC393 LLAYFLDKSA403 EEMPYLKCPL 413 HTVLKLTPVA423 YGCRVESIYL433 NVESVCTHRE443 RS
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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 .PHS or .PHS2 or .PHS3 or :3PHS;style chemicals stick;color identity;select .A:252 or .A:253 or .A:256 or .A:259 or .A:322 or .A:386 or .A:387 or .A:388 or .A:413 or .A:440; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 3 | PDB:6HVJ | ||||
| Method | X-ray diffraction | Resolution | 2.28 Å | Mutation | No | [2] |
| PDB Sequence |
ELTQSRVQKI
12 WVPVHNSPTV36 IVMVGLPARG46 KTYISKKLTR56 YLNWIGVPTK66 VFNVGEYRRE 76 AVKQYSSYNF86 FRPDNEEAMK96 VRKQCALAAL106 RDVKSYLAKE116 GGQIAVFDAT 126 NTTRERRHMI136 LHFAKENDFK146 AFFIESVCDD156 PTVVASNIME166 VKISSPDYKD 176 CNSAEAMDDF186 MKRISCYEAS196 YQPLDPDKCD206 RDLSLIKVID216 VGRRFLVNRV 226 QDHIQSRIVY236 YLMNIHVQPR246 TIYLCRHGEN256 EHNLQGRIGG266 DSGLSSRGKK 276 FASALSKFVE286 EQNLKDLRVW296 TSQLKSTIQT306 AEALRLPYEQ316 WKALNEIDAG 326 VCEELTYEEI336 RDTYPEEYAL346 REQDKYYYRY356 PTGESYQDLV366 QRLEPVIMEL 376 ERQENVLVIC386 HQAVLRCLLA396 YFLDKSAEEM406 PYLKCPLHTV416 LKLTPVAYGC 426 RVESIYLNVE436 SVCTHRERSE446
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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 .GV8 or .GV82 or .GV83 or :3GV8;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:153 or .A:154 or .A:159 or .A:163 or .A:166 or .A:167 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:241 or .A:242 or .A:243 or .A:422 or .A:423 or .A:424; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA44
4.324
ARG45
3.314
GLY46
3.883
TYR49
3.314
ILE50
3.614
SER152
3.314
VAL153
4.619
CYS154
3.632
VAL159
3.480
ASN163
2.946
GLU166
3.415
VAL167
3.661
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| Ligand Name: Mesotartaric acid | Ligand Info | |||||
| Structure Description | PFKFB3 in complex with PPi | PDB:3QPU | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [6] |
| PDB Sequence |
ELTQSRVQKI
12 WVPVDHRPSL22 PRSCGSPTVI37 VMVGLPARGK47 TYISKKLTRY57 LNWIGVPTKV 67 FNVGEYRREA77 VKQYSSYNFF87 RPDNEEAMKV97 RKQCALAALR107 DVKSYLAKEG 117 GQIAVFDATN127 TTRERRHMIL137 HFAKENDFKA147 FFIESVCDDP157 TVVASNIMEV 167 KISSPDYKDC177 NSAEAMDDFM187 KRISCYEASY197 QPLDPDKCDR207 DLSLIKVIDV 217 GRRFLVNRVQ227 DHIQSRIVYY237 LMNIHVQPRT247 IYLCRHGENE257 HNLQGRIGGD 267 SGLSSRGKKF277 ASALSKFVEE287 QNLKDLRVWT297 SQLKSTIQTA307 EALRLPYEQW 317 KALNEIDAGV327 CEELTYEEIR337 DTYPEEYALR347 EQDKYYYRYP357 TGESYQDLVQ 367 RLEPVIMELE377 RQENVLVICH387 QAVLRCLLAY397 FLDKSAEEMP407 YLKCPLHTVL 417 KLTPVAYGCR427 VESIYLNVES437 VCTHRERSE
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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 .SRT or .SRT2 or .SRT3 or :3SRT;style chemicals stick;color identity;select .A:294 or .A:333 or .A:347 or .A:348 or .A:351 or .A:362 or .A:375 or .A:378 or .A:379 or .A:388 or .A:392 or .A:407 or .A:441 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-Azanyl-N-[4-[(3-Cyano-1h-Indol-5-Yl)oxy]phenyl]ethanamide | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with an indole inhibitor 5 | PDB:5AJZ | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [5] |
| PDB Sequence |
LELTQSRVQK
11 IWVPVDHRPS21 LPRSCGNSPT35 VIVMVGLPAR45 GKTYISKKLT55 RYLNWIGVPT 65 KVFNVGEYRR75 EAVKQYSSYN85 FFRPDNEEAM95 KVRKQCALAA105 LRDVKSYLAK 115 EGGQIAVFDA125 TNTTRERRHM135 ILHFAKENDF145 KAFFIESVCD155 DPTVVASNIM 165 EVKISSPDYK175 DCNSAEAMDD185 FMKRISCYEA195 SYQPLDPDKC205 DRDLSLIKVI 215 DVGRRFLVNR225 VQDHIQSRIV235 YYLMNIHVQP245 RTIYLCRHGE255 NEHNLQGRIG 265 GDSGLSSRGK275 KFASALSKFV285 EEQNLKDLRV295 WTSQLKSTIQ305 TAEALRLPYE 315 QWKALNEIDA325 GVCEELTYEE335 IRDTYPEEYA345 LREQDKYYYR355 YPTGESYQDL 365 VQRLEPVIME375 LERQENVLVI385 CHQAVLRCLL395 AYFLDKSAEE405 MPYLKCPLHT 415 VLKLTPVAYG425 CRVESIYLNV435 ESVCTHRERS445
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MJP or .MJP2 or .MJP3 or :3MJP;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:153 or .A:154 or .A:159 or .A:163 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 1 | PDB:6HVH | ||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | No | [2] |
| PDB Sequence |
ELTQSRVQKI
12 WVPVDHNSPT35 VIVMVGLPAR45 GKTYISKKLT55 RYLNWIGVPT65 KVFNVGEYRR 75 EAVKQYSSYN85 FFRPDNEEAM95 KVRKQCALAA105 LRDVKSYLAK115 EGGQIAVFDA 125 TNTTRERRHM135 ILHFAKENDF145 KAFFIESVCD155 DPTVVASNIM165 EVKISSPDYK 175 DCNSAEAMDD185 FMKRISCYEA195 SYQPLDPDKC205 DRDLSLIKVI215 DVGRRFLVNR 225 VQDHIQSRIV235 YYLMNIHVQP245 RTIYLCRHGE255 NEHNLQGRIG265 GDSGLSSRGK 275 KFASALSKFV285 EEQNLKDLRV295 WTSQLKSTIQ305 TAEALRLPYE315 QWKALNEIDA 325 GVCEELTYEE335 IRDTYPEEYA345 LREQDKYYYR355 YPTGESYQDL365 VQRLEPVIME 375 LERQENVLVI385 CHQAVLRCLL395 AYFLDKSAEE405 MPYLKCPLHT415 VLKLTPVAYG 425 CRVESIYLNV435 ESVCTHRERS445 E
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GV2 or .GV22 or .GV23 or :3GV2;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:153 or .A:154 or .A:159 or .A:163 or .A:166 or .A:167 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:421 or .A:423 or .A:424; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA44
4.368
ARG45
3.145
GLY46
3.818
TYR49
3.314
ILE50
3.620
SER152
3.119
VAL153
4.510
CYS154
3.588
VAL159
3.530
ASN163
3.028
GLU166
3.272
VAL167
3.669
VAL214
3.631
|
|||||
| Ligand Name: N-(4-{[3-(1-Methyl-1h-Pyrazol-4-Yl)-1h-Indol-5-Yl]oxy}phenyl)glycinamide | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with an indole inhibitor 4 | PDB:5AJY | ||||
| Method | X-ray diffraction | Resolution | 2.37 Å | Mutation | No | [5] |
| PDB Sequence |
PLELTQSRVQ
10 KIWVPVDHRP20 SLPRSCNSPT35 VIVMVGLPAR45 GKTYISKKLT55 RYLNWIGVPT 65 KVFNVGEYRR75 EAVKQYSSYN85 FFRPDNEEAM95 KVRKQCALAA105 LRDVKSYLAK 115 EGGQIAVFDA125 TNTTRERRHM135 ILHFAKENDF145 KAFFIESVCD155 DPTVVASNIM 165 EVKISSPDYK175 DCNSAEAMDD185 FMKRISCYEA195 SYQPLDPDKC205 DRDLSLIKVI 215 DVGRRFLVNR225 VQDHIQSRIV235 YYLMNIHVQP245 RTIYLCRHGE255 NEHNLQGRIG 265 GDSGLSSRGK275 KFASALSKFV285 EEQNLKDLRV295 WTSQLKSTIQ305 TAEALRLPYE 315 QWKALNEIDA325 GVCEELTYEE335 IRDTYPEEYA345 LREQDKYYYR355 YPTGESYQDL 365 VQRLEPVIME375 LERQENVLVI385 CHQAVLRCLL395 AYFLDKSAEE405 MPYLKCPLHT 415 VLKLTPVAYG425 CRVESIYLNV435 ESVCTHRER
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .87T or .87T2 or .87T3 or :387T;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:159 or .A:163 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Amino-N-[4-(2-Amino-1-Benzyl-3-Cyano-Indol-5-Yl)oxyphenyl]acetamide | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with an indole inhibitor 2 | PDB:5AJW | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [5] |
| PDB Sequence |
PLELTQSRVQ
10 KIWVPVDHRP20 SLPRSNSPTV36 IVMVGLPARG46 KTYISKKLTR56 YLNWIGVPTK 66 VFNVGEYRRE76 AVKQYSSYNF86 FRPDNEEAMK96 VRKQCALAAL106 RDVKSYLAKE 116 GGQIAVFDAT126 NTTRERRHMI136 LHFAKENDFK146 AFFIESVCDD156 PTVVASNIME 166 VKISSPDYKD176 CNSAEAMDDF186 MKRISCYEAS196 YQPLDPDKCD206 RDLSLIKVID 216 VGRRFLVNRV226 QDHIQSRIVY236 YLMNIHVQPR246 TIYLCRHGEN256 EHNLQGRIGG 266 DSGLSSRGKK276 FASALSKFVE286 EQNLKDLRVW296 TSQLKSTIQT306 AEALRLPYEQ 316 WKALNEIDAG326 VCEELTYEEI336 RDTYPEEYAL346 REQDKYYYRY356 PTGESYQDLV 366 QRLEPVIMEL376 ERQENVLVIC386 HQAVLRCLLA396 YFLDKSAEEM406 PYLKCPLHTV 416 LKLTPVAYGC426 RVESIYLNVE436 SVCTHRERS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S6L or .S6L2 or .S6L3 or :3S6L;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:154 or .A:159 or .A:163 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Fructose-2,6-diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of PFKFB3 in complex with ADP and Fructose-2,6-bisphosphate | PDB:2I1V | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [4] |
| PDB Sequence |
LELTQSRVQK
11 IWVPVDHRPS21 LPRSCGPNSP34 TVIVMVGLPA44 RGKTYISKKL54 TRYLNWIGVP 64 TKVFNVGEYR74 REAVKQYSSY84 NFFRPDNEEA94 MKVRKQCALA104 ALRDVKSYLA 114 KEGGQIAVFD124 ATNTTRERRH134 MILHFAKEND144 FKAFFIESVC154 DDPTVVASNI 164 MEVKISSPDY174 KDCNSAEAMD184 DFMKRISCYE194 ASYQPLDPDK204 CDRDLSLIKV 214 IDVGRRFLVN224 RVQDHIQSRI234 VYYLMNIHVQ244 PRTIYLCRHG254 ENEHNLQGRI 264 GGDSGLSSRG274 KKFASALSKF284 VEEQNLKDLR294 VWTSQLKSTI304 QTAEALRLPY 314 EQWKALNEID324 AGVCEELTYE334 EIRDTYPEEY344 ALREQDKYYY354 RYPTGESYQD 364 LVQRLEPVIM374 ELERQENVLV384 ICHQAVLRCL394 LAYFLDKSAE404 EMPYLKCPLH 414 TVLKLTPVAY424 GCRVESIYLN434 VESVCTHRER444 SNPLMRRNS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FDP or .FDP2 or .FDP3 or :3FDP;style chemicals stick;color identity;select .B:43 or .B:48 or .B:69 or .B:70 or .B:71 or .B:72 or .B:74 or .B:75 or .B:87 or .B:98 or .B:102 or .B:124 or .B:125 or .B:126 or .B:127 or .B:128 or .B:132 or .B:168 or .B:186 or .B:189 or .B:193; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO43
3.955
THR48
3.898
ASN69
3.422
VAL70
3.777
GLY71
3.311
GLU72
4.994
ARG74
2.699
ARG75
4.321
PHE87
3.235
ARG98
3.140
ALA102
4.952
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 1-Phosphono-L-histidine | Ligand Info | |||||
| Structure Description | HUMAN PFKFB3 IN COMPLEX WITH KAN0438241 | PDB:6ETJ | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [7] |
| PDB Sequence |
ELTQSRVQKI
12 WVPVDHRPSL22 SPTVIVMVGL42 PARGKTYISK52 KLTRYLNWIG62 VPTKVFNVGE 72 YRREAVKQYS82 SYNFFRPDNE92 EAMKVRKQCA102 LAALRDVKSY112 LAKEGGQIAV 122 FDATNTTRER132 RHMILHFAKE142 NDFKAFFIES152 VCDDPTVVAS162 NIMEVKISSP 172 DYKDCNSAEA182 MDDFMKRISC192 YEASYQPLDP202 DKCDRDLSLI212 KVIDVGRRFL 222 VNRVQDHIQS232 RIVYYLMNIH242 VQPRTIYLCR252 GENEHNLQGR263 IGGDSGLSSR 273 GKKFASALSK283 FVEEQNLKDL293 RVWTSQLKST303 IQTAEALRLP313 YEQWKALNEI 323 DAGVCEELTY333 EEIRDTYPEE343 YALREQDKYY353 YRYPTGESYQ363 DLVQRLEPVI 373 MELERQENVL383 VICHQAVLRC393 LLAYFLDKSA403 EEMPYLKCPL413 HTVLKLTPVA 423 YGCRVESIYL433 NVESVCTHRE443 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NEP or .NEP2 or .NEP3 or :3NEP;style chemicals stick;color identity;select .A:251 or .A:252 or .A:254 or .A:255 or .A:256 or .A:259 or .A:270 or .A:277 or .A:302 or .A:303 or .A:306 or .A:322 or .A:385 or .A:386 or .A:387 or .A:388 or .A:413 or .A:414; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[[3-(5-Fluoranyl-2-oxidanyl-phenyl)phenyl]sulfonylamino]-2-oxidanyl-benzoic acid | Ligand Info | |||||
| Structure Description | HUMAN PFKFB3 IN COMPLEX WITH KAN0438241 | PDB:6ETJ | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [7] |
| PDB Sequence |
ELTQSRVQKI
12 WVPVDHRPSL22 SPTVIVMVGL42 PARGKTYISK52 KLTRYLNWIG62 VPTKVFNVGE 72 YRREAVKQYS82 SYNFFRPDNE92 EAMKVRKQCA102 LAALRDVKSY112 LAKEGGQIAV 122 FDATNTTRER132 RHMILHFAKE142 NDFKAFFIES152 VCDDPTVVAS162 NIMEVKISSP 172 DYKDCNSAEA182 MDDFMKRISC192 YEASYQPLDP202 DKCDRDLSLI212 KVIDVGRRFL 222 VNRVQDHIQS232 RIVYYLMNIH242 VQPRTIYLCR252 GENEHNLQGR263 IGGDSGLSSR 273 GKKFASALSK283 FVEEQNLKDL293 RVWTSQLKST303 IQTAEALRLP313 YEQWKALNEI 323 DAGVCEELTY333 EEIRDTYPEE343 YALREQDKYY353 YRYPTGESYQ363 DLVQRLEPVI 373 MELERQENVL383 VICHQAVLRC393 LLAYFLDKSA403 EEMPYLKCPL413 HTVLKLTPVA 423 YGCRVESIYL433 NVESVCTHRE443 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BWW or .BWW2 or .BWW3 or :3BWW;style chemicals stick;color identity;select .A:70 or .A:71 or .A:74 or .A:75 or .A:86 or .A:87 or .A:95 or .A:98 or .A:99 or .A:102 or .A:125 or .A:126 or .A:127 or .A:128 or .A:129 or .A:131 or .A:132 or .A:189 or .A:192 or .A:193 or .A:196; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL70
3.462
GLY71
3.592
ARG74
2.658
ARG75
4.413
PHE86
4.522
PHE87
3.553
MET95
3.765
ARG98
3.182
LYS99
3.773
ALA102
4.128
ALA125
3.363
|
|||||
| Ligand Name: (2s)-N-[4-[3-Cyano-1-[(3,5-Dimethyl-1,2-Oxazol-4-Yl)methyl]indol-5-Yl]oxyphenyl]pyrrolidine-2-Carboxamide | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with an indole inhibitor 3 | PDB:5AJX | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [5] |
| PDB Sequence |
PLELTQSRVQ
10 KIWVPVDHRP20 SLPRSCGPNS33 PTVIVMVGLP43 ARGKTYISKK53 LTRYLNWIGV 63 PTKVFNVGEY73 RREAVKQYSS83 YNFFRPDNEE93 AMKVRKQCAL103 AALRDVKSYL 113 AKEGGQIAVF123 DATNTTRERR133 HMILHFAKEN143 DFKAFFIESV153 CDDPTVVASN 163 IMEVKISSPD173 YKDCNSAEAM183 DDFMKRISCY193 EASYQPLDPD203 KCDRDLSLIK 213 VIDVGRRFLV223 NRVQDHIQSR233 IVYYLMNIHV243 QPRTIYLCRH253 GENEHNLQGR 263 IGGDSGLSSR273 GKKFASALSK283 FVEEQNLKDL293 RVWTSQLKST303 IQTAEALRLP 313 YEQWKALNEI323 DAGVCEELTY333 EEIRDTYPEE343 YALREQDKYY353 YRYPTGESYQ 363 DLVQRLEPVI373 MELERQENVL383 VICHQAVLRC393 LLAYFLDKSA403 EEMPYLKCPL 413 HTVLKLTPVA423 YGCRVESIYL433 NVESVCTHRE443 R
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FD9 or .FD92 or .FD93 or :3FD9;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:153 or .A:154 or .A:159 or .A:163 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:239 or .A:240 or .A:241 or .A:242 or .A:243 or .A:423; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA44
4.462
ARG45
3.159
GLY46
3.761
TYR49
3.516
ILE50
3.344
SER152
3.510
VAL153
4.699
CYS154
3.194
VAL159
4.065
ASN163
4.659
VAL214
3.550
|
|||||
| Ligand Name: (2s)-2-Amino-N-[4-[(2-Amino-3-Cyano-1h-Indol-5-Yl)oxy]phenyl]-3-Hydroxy-Propanamide | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with an indole inhibitor 1 | PDB:5AJV | ||||
| Method | X-ray diffraction | Resolution | 3.01 Å | Mutation | No | [5] |
| PDB Sequence |
LELTQSRVQK
11 IWVPVDHLPR24 SNSPTVIVMV40 GLPARGKTYI50 SKKLTRYLNW60 IGVPTKVFNV 70 GEYRREAVKQ80 YSSYNFFRPD90 NEEAMKVRKQ100 CALAALRDVK110 SYLAKEGGQI 120 AVFDATNTTR130 ERRHMILHFA140 KENDFKAFFI150 ESVCDDPTVV160 ASNIMEVKIS 170 SPDYKDCNSA180 EAMDDFMKRI190 SCYEASYQPL200 DPDKCDRDLS210 LIKVIDVGRR 220 FLVNRVQDHI230 QSRIVYYLMN240 IHVQPRTIYL250 CRHGENEHNL260 QGRIGGDSGL 270 SSRGKKFASA280 LSKFVEEQNL290 KDLRVWTSQL300 KSTIQTAEAL310 RLPYEQWKAL 320 NEIDAGVCEE330 LTYEEIRDTY340 PEEYALREQD350 KYYYRYPTGE360 SYQDLVQRLE 370 PVIMELERQE380 NVLVICHQAV390 LRCLLAYFLD400 KSAEEMPYLK410 CPLHTVLKLT 420 PVAYGCRVES430 IYLNVESVCT440 HRERS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8R2 or .8R22 or .8R23 or :38R2;style chemicals stick;color identity;select .B:44 or .B:45 or .B:46 or .B:49 or .B:50 or .B:152 or .B:154 or .B:159 or .B:163 or .B:214 or .B:217 or .B:218 or .B:219 or .B:221 or .B:238 or .B:239 or .B:240 or .B:241 or .B:242 or .B:243; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one | Ligand Info | |||||
| Structure Description | human PFKFB3 in complex with a pyrrolopyrimidone compound | PDB:4D4M | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [8] |
| PDB Sequence |
PLELTQSRVQ
10 KIWVPVDHRP20 SLPRSCNSPT35 VIVMVGLPAR45 GKTYISKKLT55 RYLNWIGVPT 65 KVFNVGEYRR75 EAVKQYSSYN85 FFRPDNEEAM95 KVRKQCALAA105 LRDVKSYLAK 115 EGGQIAVFDA125 TNTTRERRHM135 ILHFAKENDF145 KAFFIESVCD155 DPTVVASNIM 165 EVKISSPDYK175 DCNSAEAMDD185 FMKRISCYEA195 SYQPLDPDKC205 DRDLSLIKVI 215 DVGRRFLVNR225 VQDHIQSRIV235 YYLMNIHVQP245 RTIYLCRHGE255 NEHNLQGRIG 265 GDSGLSSRGK275 KFASALSKFV285 EEQNLKDLRV295 WTSQLKSTIQ305 TAEALRLPYE 315 QWKALNEIDA325 GVCEELTYEE335 IRDTYPEEYA345 LREQDKYYYR355 YPTGESYQDL 365 VQRLEPVIME375 LERQENVLVI385 CHQAVLRCLL395 AYFLDKSAEE405 MPYLKCPLHT 415 VLKLTPVAYG425 CRVESIYLNV435 ESVCTHRER
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BKV or .BKV2 or .BKV3 or :3BKV;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:154 or .A:159 or .A:163 or .A:166 or .A:167 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:241 or .A:243 or .A:423 or .A:424; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(4-Bromophenyl)-7-Phenyl-3,7-Dihydro-4h-Pyrrolo[2,3-D]pyrimidin-4-One | Ligand Info | |||||
| Structure Description | human PFKFB3 in complex with a pyrrolopyrimidone compound | PDB:4D4J | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [9] |
| PDB Sequence |
PLELTQSRVQ
10 KIWVPVDHRP20 SLPRSCGPNS33 PTVIVMVGLP43 ARGKTYISKK53 LTRYLNWIGV 63 PTKVFNVGEY73 RREAVKQYSS83 YNFFRPDNEE93 AMKVRKQCAL103 AALRDVKSYL 113 AKEGGQIAVF123 DATNTTRERR133 HMILHFAKEN143 DFKAFFIESV153 CDDPTVVASN 163 IMEVKISSPD173 YKDCNSAEAM183 DDFMKRISCY193 EASYQPLDPD203 KCDRDLSLIK 213 VIDVGRRFLV223 NRVQDHIQSR233 IVYYLMNIHV243 QPRTIYLCRH253 GENEHNLQGR 263 IGGDSGLSSR273 GKKFASALSK283 FVEEQNLKDL293 RVWTSQLKST303 IQTAEALRLP 313 YEQWKALNEI323 DAGVCEELTY333 EEIRDTYPEE343 YALREQDKYY353 YRYPTGESYQ 363 DLVQRLEPVI373 MELERQENVL383 VICHQAVLRC393 LLAYFLDKSA403 EEMPYLKCPL 413 HTVLKLTPVA423 YGCRVESIYL433 NVESVCTHRE443 RS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BKI or .BKI2 or .BKI3 or :3BKI;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:154 or .A:159 or .A:163 or .A:166 or .A:167 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:241 or .A:243 or .A:423 or .A:424; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-(4-Chlorophenyl)-7-Phenyl-3,7-Dihydro-4h-Pyrrolo[2,3-D]pyrimidin-4-One | Ligand Info | |||||
| Structure Description | human PFKFB3 in complex with a pyrrolopyrimidone compound | PDB:4D4L | ||||
| Method | X-ray diffraction | Resolution | 3.16 Å | Mutation | No | [10] |
| PDB Sequence |
PLELTQSRVQ
10 KIWVPVDHRP20 SLPRSCGPNS33 PTVIVMVGLP43 ARGKTYISKK53 LTRYLNWIGV 63 PTKVFNVGEY73 RREAVKQYSS83 YNFFRPDNEE93 AMKVRKQCAL103 AALRDVKSYL 113 AKEGGQIAVF123 DATNTTRERR133 HMILHFAKEN143 DFKAFFIESV153 CDDPTVVASN 163 IMEVKISSPD173 YKDCNSAEAM183 DDFMKRISCY193 EASYQPLDPD203 KCDRDLSLIK 213 VIDVGRRFLV223 NRVQDHIQSR233 IVYYLMNIHV243 QPRTIYLCRH253 GENEHNLQGR 263 IGGDSGLSSR273 GKKFASALSK283 FVEEQNLKDL293 RVWTSQLKST303 IQTAEALRLP 313 YEQWKALNEI323 DAGVCEELTY333 EEIRDTYPEE343 YALREQDKYY353 YRYPTGESYQ 363 DLVQRLEPVI373 MELERQENVL383 VICHQAVLRC393 LLAYFLDKSA403 EEMPYLKCPL 413 HTVLKLTPVA423 YGCRVESIYL433 NVESVCTHRE443 RS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BKS or .BKS2 or .BKS3 or :3BKS;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:154 or .A:159 or .A:162 or .A:163 or .A:166 or .A:167 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:241 or .A:243 or .A:423 or .A:424; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA44
3.451
ARG45
3.160
GLY46
3.647
TYR49
3.343
ILE50
3.544
SER152
3.250
CYS154
4.436
VAL159
3.408
SER162
4.887
ASN163
3.351
GLU166
3.297
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| Ligand Name: 7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one | Ligand Info | |||||
| Structure Description | human PFKFB3 in complex with a pyrrolopyrimidone compound | PDB:4D4K | ||||
| Method | X-ray diffraction | Resolution | 3.24 Å | Mutation | No | [11] |
| PDB Sequence |
PLELTQSRVQ
10 KIWVPVDHRP20 SLPRSNSPTV36 IVMVGLPARG46 KTYISKKLTR56 YLNWIGVPTK 66 VFNVGEYRRE76 AVKQYSSYNF86 FRPDNEEAMK96 VRKQCALAAL106 RDVKSYLAKE 116 GGQIAVFDAT126 NTTRERRHMI136 LHFAKENDFK146 AFFIESVCDD156 PTVVASNIME 166 VKISSPDYKD176 CNSAEAMDDF186 MKRISCYEAS196 YQPLDPDKCD206 RDLSLIKVID 216 VGRRFLVNRV226 QDHIQSRIVY236 YLMNIHVQPR246 TIYLCRHGEN256 EHNLQGRIGG 266 DSGLSSRGKK276 FASALSKFVE286 EQNLKDLRVW296 TSQLKSTIQT306 AEALRLPYEQ 316 WKALNEIDAG326 VCEELTYEEI336 RDTYPEEYAL346 REQDKYYYRY356 PTGESYQDLV 366 QRLEPVIMEL376 ERQENVLVIC386 HQAVLRCLLA396 YFLDKSAEEM406 PYLKCPLHTV 416 LKLTPVAYGC426 RVESIYLNVE436 SVCTHRERS
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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 .BKE or .BKE2 or .BKE3 or :3BKE;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:154 or .A:159 or .A:163 or .A:166 or .A:167 or .A:214 or .A:216 or .A:217 or .A:218 or .A:238 or .A:241 or .A:243 or .A:423 or .A:424; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 7 | PDB:6IBZ | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [12] |
| PDB Sequence |
ELTQSRVQKI
12 WVPVDHNSPT35 VIVMVGLPAR45 GKTYISKKLT55 RYLNWIGVPT65 KVFNVGEYRR 75 EAVKQYSSYN85 FFRPDNEEAM95 KVRKQCALAA105 LRDVKSYLAK115 EGGQIAVFDA 125 TNTTRERRHM135 ILHFAKENDF145 KAFFIESVCD155 DPTVVASNIM165 EVKISSPDYK 175 DCNSAEAMDD185 FMKRISCYEA195 SYQPLDPDKC205 DRDLSLIKVI215 DVGRRFLVNR 225 VQDHIQSRIV235 YYLMNIHVQP245 RTIYLCRHGE255 NEHNLQGRIG265 GDSGLSSRGK 275 KFASALSKFV285 EEQNLKDLRV295 WTSQLKSTIQ305 TAEALRLPYE315 QWKALNEIDA 325 GVCEELTYEE335 IRDTYPEEYA345 LREQDKYYYR355 YPTGESYQDL365 VQRLEPVIME 375 LERQENVLVI385 CHQAVLRCLL395 AYFLDKSAEE405 MPYLKCPLHT415 VLKLTPVAYG 425 CRVESIYLNV435 ESVCTHRERS445 E
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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 .HAW or .HAW2 or .HAW3 or :3HAW;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:153 or .A:154 or .A:159 or .A:162 or .A:163 or .A:166 or .A:167 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:241 or .A:242 or .A:243 or .A:423 or .A:424; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA44
4.385
ARG45
3.324
GLY46
3.950
TYR49
3.441
ILE50
3.571
SER152
3.240
VAL153
4.772
CYS154
3.624
VAL159
3.479
SER162
4.708
ASN163
2.913
GLU166
3.764
|
|||||
| Ligand Name: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 5 | PDB:6IBX | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [12] |
| PDB Sequence |
ELTQSRVQKI
12 WVPVNSPTVI37 VMVGLPARGK47 TYISKKLTRY57 LNWIGVPTKV67 FNVGEYRREA 77 VKQYSSYNFF87 RPDNEEAMKV97 RKQCALAALR107 DVKSYLAKEG117 GQIAVFDATN 127 TTRERRHMIL137 HFAKENDFKA147 FFIESVCDDP157 TVVASNIMEV167 KISSPDYKDC 177 NSAEAMDDFM187 KRISCYEASY197 QPLDPDKCDR207 DLSLIKVIDV217 GRRFLVNRVQ 227 DHIQSRIVYY237 LMNIHVQPRT247 IYLCRHGENE257 HNLQGRIGGD267 SGLSSRGKKF 277 ASALSKFVEE287 QNLKDLRVWT297 SQLKSTIQTA307 EALRLPYEQW317 KALNEIDAGV 327 CEELTYEEIR337 DTYPEEYALR347 EQDKYYYRYP357 TGESYQDLVQ367 RLEPVIMELE 377 RQENVLVICH387 QAVLRCLLAY397 FLDKSAEEMP407 YLKCPLHTVL417 KLTPVAYGCR 427 VESIYLNVES437 VCTHRERSE
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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 .H9Z or .H9Z2 or .H9Z3 or :3H9Z;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:153 or .A:154 or .A:159 or .A:163 or .A:166 or .A:167 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:241 or .A:242 or .A:243 or .A:421 or .A:422 or .A:423 or .A:424; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA44
4.278
ARG45
3.275
GLY46
3.734
TYR49
3.395
ILE50
3.642
SER152
3.160
VAL153
4.586
CYS154
3.591
VAL159
3.408
ASN163
3.040
GLU166
2.947
VAL167
3.660
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| Ligand Name: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 6 | PDB:6IBY | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [12] |
| PDB Sequence |
ELTQSRVQKI
12 WVPNSPTVIV38 MVGLPARGKT48 YISKKLTRYL58 NWIGVPTKVF68 NVGEYRREAV 78 KQYSSYNFFR88 PDNEEAMKVR98 KQCALAALRD108 VKSYLAKEGG118 QIAVFDATNT 128 TRERRHMILH138 FAKENDFKAF148 FIESVCDDPT158 VVASNIMEVK168 ISSPDYKDCN 178 SAEAMDDFMK188 RISCYEASYQ198 PLDPDKCDRD208 LSLIKVIDVG218 RRFLVNRVQD 228 HIQSRIVYYL238 MNIHVQPRTI248 YLCRHGENEH258 NLQGRIGGDS268 GLSSRGKKFA 278 SALSKFVEEQ288 NLKDLRVWTS298 QLKSTIQTAE308 ALRLPYEQWK318 ALNEIDAGVC 328 EELTYEEIRD338 TYPEEYALRE348 QDKYYYRYPT358 GESYQDLVQR368 LEPVIMELER 378 QENVLVICHQ388 AVLRCLLAYF398 LDKSAEEMPY408 LKCPLHTVLK418 LTPVAYGCRV 428 ESIYLNVESV438 CTHRERSE
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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 .HAT or .HAT2 or .HAT3 or :3HAT;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:153 or .A:154 or .A:159 or .A:163 or .A:166 or .A:167 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:241 or .A:242 or .A:243 or .A:421 or .A:422 or .A:423 or .A:424; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA44
4.424
ARG45
3.214
GLY46
3.772
TYR49
3.350
ILE50
3.392
SER152
3.128
VAL153
4.702
CYS154
3.664
VAL159
3.491
ASN163
3.262
GLU166
3.107
VAL167
3.700
|
|||||
| Ligand Name: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide | Ligand Info | |||||
| Structure Description | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 4 | PDB:6IC0 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [12] |
| PDB Sequence |
ELTQSRVQKI
12 WVPVNSPTVI37 VMVGLPARGK47 TYISKKLTRY57 LNWIGVPTKV67 FNVGEYRREA 77 VKQYSSYNFF87 RPDNEEAMKV97 RKQCALAALR107 DVKSYLAKEG117 GQIAVFDATN 127 TTRERRHMIL137 HFAKENDFKA147 FFIESVCDDP157 TVVASNIMEV167 KISSPDYKDC 177 NSAEAMDDFM187 KRISCYEASY197 QPLDPDKCDR207 DLSLIKVIDV217 GRRFLVNRVQ 227 DHIQSRIVYY237 LMNIHVQPRT247 IYLCRHGENE257 HNLQGRIGGD267 SGLSSRGKKF 277 ASALSKFVEE287 QNLKDLRVWT297 SQLKSTIQTA307 EALRLPYEQW317 KALNEIDAGV 327 CEELTYEEIR337 DTYPEEYALR347 EQDKYYYRYP357 TGESYQDLVQ367 RLEPVIMELE 377 RQENVLVICH387 QAVLRCLLAY397 FLDKSAEEMP407 YLKCPLHTVL417 KLTPVAYGCR 427 VESIYLNVES437 VCTHRERS
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HAK or .HAK2 or .HAK3 or :3HAK;style chemicals stick;color identity;select .A:44 or .A:45 or .A:46 or .A:49 or .A:50 or .A:152 or .A:153 or .A:154 or .A:159 or .A:163 or .A:166 or .A:167 or .A:214 or .A:217 or .A:218 or .A:221 or .A:238 or .A:241 or .A:242 or .A:243 or .A:244 or .A:245 or .A:421 or .A:423 or .A:424; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA44
4.408
ARG45
3.372
GLY46
3.566
TYR49
3.457
ILE50
3.401
SER152
2.987
VAL153
4.589
CYS154
3.622
VAL159
3.633
ASN163
3.253
GLU166
3.445
VAL167
3.816
VAL214
3.722
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | PFKFB3 regulates oxidative stress homeostasis via its S-glutathionylation in cancer. J Mol Biol. 2014 Feb 20;426(4):830-42. | ||||
| REF 2 | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors. ChemMedChem. 2019 Jan 8;14(1):169-181. | ||||
| REF 3 | Crystal structure of the hypoxia-inducible form of 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase (PFKFB3): a possible new target for cancer therapy. J Biol Chem. 2006 Feb 3;281(5):2939-44. | ||||
| REF 4 | A direct substrate-substrate interaction found in the kinase domain of the bifunctional enzyme, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase. J Mol Biol. 2007 Jun 29;370(1):14-26. | ||||
| REF 5 | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase PFKFB3. J Med Chem. 2015 Apr 23;58(8):3611-25. | ||||
| REF 6 | Molecular basis of the fructose-2,6-bisphosphatase reaction of PFKFB3: transition state and the C-terminal function. Proteins. 2012 Apr;80(4):1143-53. | ||||
| REF 7 | Targeting PFKFB3 radiosensitizes cancer cells and suppresses homologous recombination. Nat Commun. 2018 Sep 24;9(1):3872. | ||||
| REF 8 | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods | ||||
| REF 9 | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods | ||||
| REF 10 | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods | ||||
| REF 11 | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods | ||||
| REF 12 | Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties. Bioorg Med Chem Lett. 2019 Feb 15;29(4):646-653. | ||||
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