Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Fructose-2,6-diphosphate | Ligand Info | |||
| Canonical SMILES | C(C1C(C(C(O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O | ||||
| InChI | 1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1 | ||||
| InChIKey | YXWOAJXNVLXPMU-ZXXMMSQZSA-N | ||||
| PubChem Compound ID | 105021 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2I1V Crystal structure of PFKFB3 in complex with ADP and Fructose-2,6-bisphosphate | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| 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
|
|||||
|
|
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
|
|||||
| PDB ID: 3QPV PFKFB3 trapped in a phospho-enzyme intermediate state | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
ELTQSRVQKI
12 WVPVDHRPNS33 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 RSENPLMRRN459
|
|||||
|
|
||||||
| PDB ID: 5AJV Human PFKFB3 in complex with an indole inhibitor 1 | ||||||
| Method | X-ray diffraction | Resolution | 3.01 Å | Mutation | No | [3] |
| 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
|
|||||
|
|
ARG252
2.889
HIS253
2.183
ASN256
3.940
ASN259
3.056
ILE264
3.524
GLY265
3.181
GLU322
2.904
ILE323
4.226
TYR333
3.071
ARG347
2.721
LYS351
2.655
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | 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 3 | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase PFKFB3. J Med Chem. 2015 Apr 23;58(8):3611-25. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.