Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T08280 | Target Info | |||
| Target Name | Trypanosoma Pyrophosphate-dependent phosphofructokinase (Trypano pfk) | ||||
| Synonyms | Pyrophosphate-dependent 6-phosphofructose-1-kinase; Pyrophosphate--fructose 6-phosphate 1-phosphotransferase alpha subunit; PPi-PFK; PFP-ALPHA; PFP; 6-phosphofructokinase, pyrophosphate dependent | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | Trypano pfk | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of ATP-Bound Phosphofructokinase from Trypanosoma brucei | PDB:3F5M | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
TSKLVKAHRA
19 MLNSVTQEDL29 KVDRLPGADY39 PNPSKKKTDY58 IMYNPRPREN73 PVSVSPLLCE 83 LAAARSRIHF93 NPTETTIGIV103 TCGGICPGLN113 DVIRSITLTG123 INVYNVKRVI 133 GFRFGYWGLS143 KKGSQTAIEL153 HRGRVTNIHH163 YGGTILGSSR173 GPQDPKEMVD 183 TLERLGVNIL193 FTVGGDGTQR203 GALVISQEAK213 RRGVDISVFG223 VPKTIDNDLS 233 FSHRTFGFQT243 AVEKAVQAIR253 AAYAEAVSAN263 YGVGVVKLMG273 RDSGFIAAQA 283 AVASAQANIC293 LVPENPISEQ303 EVMSLLERRF313 CHSRSCVIIV323 AEGFGQDWGR 333 YDASGNKKLI347 DIGVILTEKV357 KAFLKANKSR367 YPDSTVKYID377 PSYMIRACPP 387 SANDALFCAT397 LATLAVHEAM407 AGATGCIIAM417 RHNNYILVPI427 KVATSVRRVL 437 DLRGQLWRQV447 REITVDLGSD457 VRLARKLEIR467 RELEAINRNR477 DRLHEELA |
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CYS105
3.843
GLY106
3.203
GLY107
2.722
TYR139
3.552
SER172
4.167
ARG173
2.709
GLY174
2.452
PRO175
2.843
GLY197
3.821
GLY198
2.663
ASP199
3.673
|
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| Ligand Name: Adenosine monophosphate | Ligand Info | |||||
| Structure Description | Structure of Trypanosome Brucei Phosphofructokinase in complex with AMP. | PDB:6SY7 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [2] |
| PDB Sequence |
MLNSVTQEDL
29 KVDRLPGADY39 PNPSKKYSSR49 TEFRDKTDYI59 MYNPRPRDEP69 SSENPVSVSP 79 LLCELAAARS89 RIHFNPTETT99 IGIVTCGGIC109 PGLNDVIRSI119 TLTGINVYNV 129 KRVIGFRFGY139 WGLSKKGSQT149 AIELHRGRVT159 NIHHYGGTIL169 GSSRGPQDPK 179 EMVDTLERLG189 VNILFTVGGD199 GTQRGALVIS209 QEAKRRGVDI219 SVFGVPKTID 229 NDLSFSHRTF239 GFQTAVEKAV249 QAIRAAYAEA259 VSANYGVGVV269 KLMGRDSGFI 279 AAQAAVASAQ289 ANICLVPENP299 ISEQEVMSLL309 ERRFCHSRSC319 VIIVAEGFGQ 329 DWGLIDIGVI352 LTEKVKAFLK362 ANKSRYPDST372 VKYIDPSYMI382 RACPPSANDA 392 LFCATLATLA402 VHEAMAGATG412 CIIAMRHNNY422 ILVPIKVATS432 VRRVLDLRGQ 442 LWRQVREITV452 DLGSDVRLAR462 KLEIRRELEA472 INRNRDRLHE482 ELAKL |
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| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb360 | PDB:6QU3 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [3] |
| PDB Sequence |
AMLNSVTQED
28 LKVDRLPGAD38 YPNPSKKYSS48 RTEFRDKTDY58 IMYNPRPRDE68 PSSENPVSVS 78 PLLCELAAAR88 SRIHFNPTET98 TIGIVTCGGI108 CPGLNDVIRS118 ITLTGINVYN 128 VKRVIGFRFG138 YWGLSKKGSQ148 TAIELHRGRV158 TNIHHYGGTI168 LGSSRGPQDP 178 KEMVDTLERL188 GVNILFTVGG198 DGTQRGALVI208 SQEAKRRGVD218 ISVFGVPKTI 228 DNDLSFSHRT238 FGFQTAVEKA248 VQAIRAAYAE258 AVSANYGVGV268 VKLMGRDSGF 278 IAAQAAVASA288 QANICLVPEN298 PISEQEVMSL308 LERRFCHSRS318 CVIIVAEGFG 328 QDWGRYDASG342 NKKLIDIGVI352 LTEKVKAFLK362 ANKSRYPDST372 VKYIDPSYMI 382 RACPPSANDA392 LFCATLATLA402 VHEAMAGATG412 CIIAMRHNNY422 ILVPIKVATS 432 VRRVLDLRGQ442 LWRQVREITV452 DLGSDVRLAR462 KLEIRRELEA472 INRNRDRLHE 482 ELAK
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:61 or .A:234 or .A:235 or .A:236 or .A:278 or .A:418 or .A:419 or .A:435 or .A:436 or .A:437 or .A:438; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-(3,4-dichlorobenzyl)-1H-imidazole | Ligand Info | |||||
| Structure Description | Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb12 | PDB:6QU5 | ||||
| Method | X-ray diffraction | Resolution | 3.40 Å | Mutation | No | [3] |
| PDB Sequence |
TSKLVKAHRA
19 MLNSVTQEDL29 KVDRLPGADY39 PNPSKKTDYI59 MYNPRPRDEP69 SSENPVSVSP 79 LLCELAAARS89 RIHFNPTETT99 IGIVTCGGIC109 PGLNDVIRSI119 TLTGINVYNV 129 KRVIGFRFGY139 WGLSKKGSQT149 AIELHRGRVT159 NIHHYGGTIL169 GSSRGPQDPK 179 EMVDTLERLG189 VNILFTVGGD199 GTQRGALVIS209 QEAKRRGVDI219 SVFGVPKTID 229 NDLSFSHRTF239 GFQTAVEKAV249 QAIRAAYAEA259 VSANYGVGVV269 KLMGRDSGFI 279 AAQAAVASAQ289 ANICLVPENP299 ISEQEVMSLL309 ERRFCHSRSC319 VIIVAEGFGQ 329 DWLIDIGVIL353 TEKVKAFLKA363 NKSRYPDSTV373 KYIDPSYMIR383 ACPPSANDAL 393 FCATLATLAV403 HEAMAGATGC413 IIAMRHNNYI423 LVPIKVATSV433 RRVLDLRGQL 443 WRQVREITVD453 LGSDVRLARK463 LEIRRELEAI473 NRNRDRLHEE483 LA |
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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 .JJ8 or .JJ82 or .JJ83 or :3JJ8;style chemicals stick;color identity;select .A:16 or .A:17 or .A:197 or .A:198 or .A:199 or .A:202 or .A:225 or .A:226 or .A:227 or .A:231 or .A:232 or .A:233 or .A:275 or .A:414 or .A:430 or .A:431 or .A:433 or .A:434; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Benzene | Ligand Info | |||||
| Structure Description | Structure of Trypanosome Brucei Phosphofructokinase in complex with AMP. | PDB:6SY7 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [2] |
| PDB Sequence |
MLNSVTQEDL
29 KVDRLPGADY39 PNPSKKYSSR49 TEFRDKTDYI59 MYNPRPRDEP69 SSENPVSVSP 79 LLCELAAARS89 RIHFNPTETT99 IGIVTCGGIC109 PGLNDVIRSI119 TLTGINVYNV 129 KRVIGFRFGY139 WGLSKKGSQT149 AIELHRGRVT159 NIHHYGGTIL169 GSSRGPQDPK 179 EMVDTLERLG189 VNILFTVGGD199 GTQRGALVIS209 QEAKRRGVDI219 SVFGVPKTID 229 NDLSFSHRTF239 GFQTAVEKAV249 QAIRAAYAEA259 VSANYGVGVV269 KLMGRDSGFI 279 AAQAAVASAQ289 ANICLVPENP299 ISEQEVMSLL309 ERRFCHSRSC319 VIIVAEGFGQ 329 DWGLIDIGVI352 LTEKVKAFLK362 ANKSRYPDST372 VKYIDPSYMI382 RACPPSANDA 392 LFCATLATLA402 VHEAMAGATG412 CIIAMRHNNY422 ILVPIKVATS432 VRRVLDLRGQ 442 LWRQVREITV452 DLGSDVRLAR462 KLEIRRELEA472 INRNRDRLHE482 ELAKL |
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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 .BNZ or .BNZ2 or .BNZ3 or :3BNZ;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:202 or .A:225 or .A:226 or .A:227 or .A:231 or .A:232 or .A:414 or .A:430 or .A:431; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[(3,4-dichlorophenyl)methyl]-7H-pyrrolo[3,2-c]pyridin-4-one | Ligand Info | |||||
| Structure Description | Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb360 | PDB:6QU3 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | No | [3] |
| PDB Sequence |
AMLNSVTQED
28 LKVDRLPGAD38 YPNPSKKYSS48 RTEFRDKTDY58 IMYNPRPRDE68 PSSENPVSVS 78 PLLCELAAAR88 SRIHFNPTET98 TIGIVTCGGI108 CPGLNDVIRS118 ITLTGINVYN 128 VKRVIGFRFG138 YWGLSKKGSQ148 TAIELHRGRV158 TNIHHYGGTI168 LGSSRGPQDP 178 KEMVDTLERL188 GVNILFTVGG198 DGTQRGALVI208 SQEAKRRGVD218 ISVFGVPKTI 228 DNDLSFSHRT238 FGFQTAVEKA248 VQAIRAAYAE258 AVSANYGVGV268 VKLMGRDSGF 278 IAAQAAVASA288 QANICLVPEN298 PISEQEVMSL308 LERRFCHSRS318 CVIIVAEGFG 328 QDWGRYDASG342 NKKLIDIGVI352 LTEKVKAFLK362 ANKSRYPDST372 VKYIDPSYMI 382 RACPPSANDA392 LFCATLATLA402 VHEAMAGATG412 CIIAMRHNNY422 ILVPIKVATS 432 VRRVLDLRGQ442 LWRQVREITV452 DLGSDVRLAR462 KLEIRRELEA472 INRNRDRLHE 482 ELAK
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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 .JJ5 or .JJ52 or .JJ53 or :3JJ5;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:202 or .A:203 or .A:225 or .A:226 or .A:227 or .A:231 or .A:232 or .A:233 or .A:274 or .A:275 or .A:414 or .A:430 or .A:431 or .A:433 or .A:434; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[(3,4-Dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one | Ligand Info | |||||
| Structure Description | Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb405 | PDB:6QU4 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [3] |
| PDB Sequence |
MLNSVTQEDL
29 KVDRLPGADY39 PNPSDKTDYI59 MYNPRPRDEP69 SSENPVSVSP79 LLCELAAARS 89 RIHFNPTETT99 IGIVTCGGIC109 PGLNDVIRSI119 TLTGINVYNV129 KRVIGFRFGY 139 WGLSKKGSQT149 AIELHRGRVT159 NIHHYGGTIL169 GSSRGPQDPK179 EMVDTLERLG 189 VNILFTVGGD199 GTQRGALVIS209 QEAKRRGVDI219 SVFGVPKTID229 NDLSFSHRTF 239 GFQTAVEKAV249 QAIRAAYAEA259 VSANYGVGVV269 KLMGRDSGFI279 AAQAAVASAQ 289 ANICLVPENP299 ISEQEVMSLL309 ERRFCHSRSC319 VIIVAEGFGQ329 DWGRGSGGYD 339 ASGNKKLIDI349 GVILTEKVKA359 FLKANKSRYP369 DSTVKYIDPS379 YMIRACPPSA 389 NDALFCATLA399 TLAVHEAMAG409 ATGCIIAMRH419 NNYILVPIKV429 ATSVRRVLDL 439 RGQLWRQVRE449 ITVDLGSDVR459 LARKLEIRRE469 LEAINRNRDR479 LHEELA |
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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 .JJ2 or .JJ22 or .JJ23 or :3JJ2;style chemicals stick;color identity;select .A:197 or .A:198 or .A:199 or .A:200 or .A:202 or .A:203 or .A:225 or .A:226 or .A:227 or .A:231 or .A:232 or .A:233 or .A:275 or .A:341 or .A:342 or .A:343 or .A:414 or .A:430 or .A:431 or .A:432 or .A:433 or .A:434; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY197
3.398
GLY198
3.538
ASP199
2.716
GLY200
4.306
GLN202
3.737
ARG203
2.738
PRO225
3.632
LYS226
4.302
THR227
3.552
ASP231
3.314
LEU232
3.523
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The crystal structure of ATP-bound phosphofructokinase from Trypanosoma brucei reveals conformational transitions different from those of other phosphofructokinases. J Mol Biol. 2009 Feb 6;385(5):1519-33. | ||||
| REF 2 | Kinetic and structural studies of Trypanosoma and Leishmania phosphofructokinases show evolutionary divergence and identify AMP as a switch regulating glycolysis versus gluconeogenesis. FEBS J. 2020 Jul;287(13):2847-2861. | ||||
| REF 3 | Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice. Nat Commun. 2021 Feb 16;12(1):1052. | ||||
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