Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T67754 | Target Info | |||
| Target Name | Transketolase (TK) | ||||
| Synonyms | TKT1; SDDHD; HEL107; HEL-S-48 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | TKT | ||||
| Biochemical Class | Transketolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Thiamin diphosphate | Ligand Info | |||
| Canonical SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O | ||||
| InChI | 1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 | ||||
| InChIKey | AYEKOFBPNLCAJY-UHFFFAOYSA-O | ||||
| PubChem Compound ID | 1132 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3MOS The structure of human Transketolase | ||||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [1] |
| PDB Sequence |
SYHKPDQQKL
12 QALKDTANRL22 RISSIQATTA32 AGSGHPTSCC42 SAAEIMAVLF52 FHTMRYKSQD 62 PRNPHNDRFV72 LSKGHAAPIL82 YAVWAEAGFL92 AEAELLNLRK102 ISSDLDGHPV 112 PKQAFTDVAT122 GSLGQGLGAA132 CGMAYTGKYF142 DKASYRVYCL152 LGDGELSEGS 162 VWEAMAFASI172 YKLDNLVAIL182 DINRLGQSDP192 APLQHQMDIY202 QKRCEAFGWH 212 AIIVDGHSVE222 ELCKAFGQAK232 HQPTAIIAKT242 FKGRGITGVE252 DKESWHGKPL 262 PKNMAEQIIQ272 EIYSQIQSKK282 KILATPPQED292 APSVDIANIR302 MPSLPSYKVG 312 DKIATRKAYG322 QALAKLGHAS332 DRIIALDGDT342 KNSTFSEIFK352 KEHPDRFIEC 362 YIAEQNMVSI372 AVGCATRNRT382 VPFCSTFAAF392 FTRAFDQIRM402 AAISESNINL 412 CGSHCGVSIG422 EDGPSQMALE432 DLAMFRSVPT442 STVFYPSDGV452 ATEKAVELAA 462 NTKGICFIRT472 SRPENAIIYN482 NNEDFQVGQA492 KVVLKSKDDQ502 VTVIGAGVTL 512 HEALAAAELL522 KKEKINIRVL532 DPFTIKPLDR542 KLILDSARAT552 KGRILTVEDH 562 YYEGGIGEAV572 SSAVVGEPGI582 TVTHLAVNRV592 PRSGKPAELL602 KMFGIDRDAI 612 AQAVRG
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| PDB ID: 3OOY Crystal structure of human Transketolase (TKT) | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [2] |
| PDB Sequence |
SMQKLQALKD
17 TANRLRISSI27 QATTAAGSGH37 PTSCCSAAEI47 MAVLFFHTMR57 YKSQDPRNPH 67 NDRFVLSKGH77 AAPILYAVWA87 EAGFLAEAEL97 LNLRKISSDL107 DGHPVPKQAF 117 TDVATGSLGQ127 GLGAACGMAY137 TGKYFDKASY147 RVYCLLGDGE157 LSEGSVWEAM 167 AFASIYKLDN177 LVAILDINRL187 GQSDPAPLQH197 QMDIYQKRCE207 AFGWHAIIVD 217 GHSVEELCKA227 FGQAKHQPTA237 IIAKTFKGRG247 ITGVEDKESW257 HGKPLPKNMA 267 EQIIQEIYSQ277 IQSKKKILAT287 PPQEDAPSVD297 IANIRMPSLP307 SYKVGDKIAT 317 RKAYGQALAK327 LGHASDRIIA337 LDGDTKNSTF347 SEIFKKEHPD357 RFIECYIAEQ 367 NMVSIAVGCA377 TRNRTVPFCS387 TFAAFFTRAF397 DQIRMAAISE407 SNINLCGSHC 417 GVSIGEDGPS427 QMALEDLAMF437 RSVPTSTVFY447 PSDGVATEKA457 VELAANTKGI 467 CFIRTSRPEN477 AIIYNNNEDF487 QVGQAKVVLK497 SKDDQVTVIG507 AGVTLHEALA 517 AAELLKKEKI527 NIRVLDPFTI537 KPLDRKLILD547 SARATKGRIL557 TVEDHYYEGG 567 IGEAVSSAVV577 GEPGITVTHL587 AVNRVPRSGK597 PAELLKMFGI607 DRDAIAQAVR 617 GLI
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| PDB ID: 4KXV Human transketolase in covalent complex with donor ketose D-xylulose-5-phosphate, crystal 1 | ||||||
| Method | X-ray diffraction | Resolution | 0.97 Å | Mutation | No | [3] |
| PDB Sequence |
ESYHKPDQQK
11 LQALKDTANR21 LRISSIQATT31 AAGSGHPTSC41 CSAAEIMAVL51 FFHTMRYKSQ 61 DPRNPHNDRF71 VLSKGHAAPI81 LYAVWAEAGF91 LAEAELLNLR101 KISSDLDGHP 111 VPKQAFTDVA121 TGSLGQGLGA131 ACGMAYTGKY141 FDKASYRVYC151 LLGDGELSEG 161 SVWEAMAFAS171 IYKLDNLVAI181 LDINRLGQSD191 PAPLQHQMDI201 YQKRCEAFGW 211 HAIIVDGHSV221 EELCKAFGQA231 KHQPTAIIAK241 TFKGRGITGV251 EDKESWHGKP 261 LPKNMAEQII271 QEIYSQIQSK281 KKILATPPQE291 DAPSVDIANI301 RMPSLPSYKV 311 GDKIATRKAY321 GQALAKLGHA331 SDRIIALDGD341 TKNSTFSEIF351 KKEHPDRFIE 361 CYIAEQNMVS371 IAVGCATRNR381 TVPFCSTFAA391 FFTRAFDQIR401 MAAISESNIN 411 LCGSHCGVSI421 GEDGPSQMAL431 EDLAMFRSVP441 TSTVFYPSDG451 VATEKAVELA 461 ANTKGICFIR471 TSRPENAIIY481 NNNEDFQVGQ491 AKVVLKSKDD501 QVTVIGAGVT 511 LHEALAAAEL521 LKKEKINIRV531 LDPFTIKPLD541 RKLILDSARA551 TKGRILTVED 561 HYYEGGIGEA571 VSSAVVGEPG581 ITVTHLAVNR591 VPRSGKPAEL601 LKMFGIDRDA 611 IAQAVRGLIT621
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| PDB ID: 4KXW Human transketolase in covalent complex with donor ketose D-xylulose-5-phosphate, crystal 2 | ||||||
| Method | X-ray diffraction | Resolution | 0.97 Å | Mutation | No | [3] |
| PDB Sequence |
ESYHKPDQQK
11 LQALKDTANR21 LRISSIQATT31 AAGSGHPTSC41 CSAAEIMAVL51 FFHTMRYKSQ 61 DPRNPHNDRF71 VLSKGHAAPI81 LYAVWAEAGF91 LAEAELLNLR101 KISSDLDGHP 111 VPKQAFTDVA121 TGSLGQGLGA131 ACGMAYTGKY141 FDKASYRVYC151 LLGDGELSEG 161 SVWEAMAFAS171 IYKLDNLVAI181 LDINRLGQSD191 PAPLQHQMDI201 YQKRCEAFGW 211 HAIIVDGHSV221 EELCKAFGQA231 KHQPTAIIAK241 TFKGRGITGV251 EDKESWHGKP 261 LPKNMAEQII271 QEIYSQIQSK281 KKILATPPQE291 DAPSVDIANI301 RMPSLPSYKV 311 GDKIATRKAY321 GQALAKLGHA331 SDRIIALDGD341 TKNSTFSEIF351 KKEHPDRFIE 361 CYIAEQNMVS371 IAVGCATRNR381 TVPFCSTFAA391 FFTRAFDQIR401 MAAISESNIN 411 LCGSHCGVSI421 GEDGPSQMAL431 EDLAMFRSVP441 TSTVFYPSDG451 VATEKAVELA 461 ANTKGICFIR471 TSRPENAIIY481 NNNEDFQVGQ491 AKVVLKSKDD501 QVTVIGAGVT 511 LHEALAAAEL521 LKKEKINIRV531 LDPFTIKPLD541 RKLILDSARA551 TKGRILTVED 561 HYYEGGIGEA571 VSSAVVGEPG581 ITVTHLAVNR591 VPRSGKPAEL601 LKMFGIDRDA 611 IAQAVRGLIT621 K
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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 .TPP or .TPP2 or .TPP3 or :3TPP;style chemicals stick;color identity;select .A:40 or .A:43 or .A:75 or .A:77 or .A:123 or .A:124 or .A:125 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:183 or .A:185 or .A:187 or .A:188 or .A:189 or .A:244 or .A:258 or .A:398; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4KXU Human transketolase in covalent complex with donor ketose D-fructose-6-phosphate | ||||||
| Method | X-ray diffraction | Resolution | 0.98 Å | Mutation | No | [3] |
| PDB Sequence |
ESYHKPDQQK
11 LQALKDTANR21 LRISSIQATT31 AAGSGHPTSC41 CSAAEIMAVL51 FFHTMRYKSQ 61 DPRNPHNDRF71 VLSKGHAAPI81 LYAVWAEAGF91 LAEAELLNLR101 KISSDLDGHP 111 VPKQAFTDVA121 TGSLGQGLGA131 ACGMAYTGKY141 FDKASYRVYC151 LLGDGELSEG 161 SVWEAMAFAS171 IYKLDNLVAI181 LDINRLGQSD191 PAPLQHQMDI201 YQKRCEAFGW 211 HAIIVDGHSV221 EELCKAFGQA231 KHQPTAIIAK241 TFKGRGITGV251 EDKESWHGKP 261 LPKNMAEQII271 QEIYSQIQSK281 KKILATPPQE291 DAPSVDIANI301 RMPSLPSYKV 311 GDKIATRKAY321 GQALAKLGHA331 SDRIIALDGD341 TKNSTFSEIF351 KKEHPDRFIE 361 CYIAEQNMVS371 IAVGCATRNR381 TVPFCSTFAA391 FFTRAFDQIR401 MAAISESNIN 411 LCGSHCGVSI421 GEDGPSQMAL431 EDLAMFRSVP441 TSTVFYPSDG451 VATEKAVELA 461 ANTKGICFIR471 TSRPENAIIY481 NNNEDFQVGQ491 AKVVLKSKDD501 QVTVIGAGVT 511 LHEALAAAEL521 LKKEKINIRV531 LDPFTIKPLD541 RKLILDSARA551 TKGRILTVED 561 HYYEGGIGEA571 VSSAVVGEPG581 ITVTHLAVNR591 VPRSGKPAEL601 LKMFGIDRDA 611 IAQAVRGLIT621
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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 .TPP or .TPP2 or .TPP3 or :3TPP;style chemicals stick;color identity;select .A:40 or .A:43 or .A:75 or .A:77 or .A:123 or .A:124 or .A:125 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:183 or .A:185 or .A:187 or .A:188 or .A:189 or .A:244 or .A:258 or .A:398; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4KXX Human transketolase in covalent complex with donor ketose D-sedoheptulose-7-phosphate | ||||||
| Method | X-ray diffraction | Resolution | 1.03 Å | Mutation | No | [3] |
| PDB Sequence |
MESYHKPDQQ
10 KLQALKDTAN20 RLRISSIQAT30 TAAGSGHPTS40 CCSAAEIMAV50 LFFHTMRYKS 60 QDPRNPHNDR70 FVLSKGHAAP80 ILYAVWAEAG90 FLAEAELLNL100 RKISSDLDGH 110 PVPKQAFTDV120 ATGSLGQGLG130 AACGMAYTGK140 YFDKASYRVY150 CLLGDGELSE 160 GSVWEAMAFA170 SIYKLDNLVA180 ILDINRLGQS190 DPAPLQHQMD200 IYQKRCEAFG 210 WHAIIVDGHS220 VEELCKAFGQ230 AKHQPTAIIA240 KTFKGRGITG250 VEDKESWHGK 260 PLPKNMAEQI270 IQEIYSQIQS280 KKKILATPPQ290 EDAPSVDIAN300 IRMPSLPSYK 310 VGDKIATRKA320 YGQALAKLGH330 ASDRIIALDG340 DTKNSTFSEI350 FKKEHPDRFI 360 ECYIAEQNMV370 SIAVGCATRN380 RTVPFCSTFA390 AFFTRAFDQI400 RMAAISESNI 410 NLCGSHCGVS420 IGEDGPSQMA430 LEDLAMFRSV440 PTSTVFYPSD450 GVATEKAVEL 460 AANTKGICFI470 RTSRPENAII480 YNNNEDFQVG490 QAKVVLKSKD500 DQVTVIGAGV 510 TLHEALAAAE520 LLKKEKINIR530 VLDPFTIKPL540 DRKLILDSAR550 ATKGRILTVE 560 DHYYEGGIGE570 AVSSAVVGEP580 GITVTHLAVN590 RVPRSGKPAE600 LLKMFGIDRD 610 AIAQAVRGLI620 T
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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 .TPP or .TPP2 or .TPP3 or :3TPP;style chemicals stick;color identity;select .A:37 or .A:40 or .A:43 or .A:75 or .A:77 or .A:123 or .A:124 or .A:125 or .A:154 or .A:155 or .A:156 or .A:157 or .A:160 or .A:183 or .A:185 or .A:187 or .A:188 or .A:189 or .A:244 or .A:258 or .A:398; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS37
4.979
SER40
2.586
SER43
4.422
LYS75
2.677
HIS77
2.696
GLY123
2.839
SER124
3.449
LEU125
3.051
GLY154
3.462
ASP155
2.766
GLY156
2.849
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| PDB ID: 6HAD Human transketolase variant E160Q | ||||||
| Method | X-ray diffraction | Resolution | 1.04 Å | Mutation | Yes | [4] |
| PDB Sequence |
HKPDQQKLQA
14 LKDTANRLRI24 SSIQATTAAG34 SGHPTSCCSA44 AEIMAVLFFH54 TMRYKSQDPR 64 NPHNDRFVLS74 KGHAAPILYA84 VWAEAGFLAE94 AELLNLRKIS104 SDLDGHPVPK 114 QAFTDVATGS124 LGQGLGAACG134 MAYTGKYFDK144 ASYRVYCLLG154 DGELSQGSVW 164 EAMAFASIYK174 LDNLVAILDI184 NRLGQSDPAP194 LQHQMDIYQK204 RCEAFGWHAI 214 IVDGHSVEEL224 CKAFGQAKHQ234 PTAIIAKTFK244 GRGITGVEDK254 ESWHGKPLPK 264 NMAEQIIQEI274 YSQIQSKKKI284 LATPPQEDAP294 SVDIANIRMP304 SLPSYKVGDK 314 IATRKAYGQA324 LAKLGHASDR334 IIALDGDTKN344 STFSEIFKKE354 HPDRFIECYI 364 AEQNMVSIAV374 GCATRNRTVP384 FCSTFAAFFT394 RAFDQIRMAA404 ISESNINLCG 414 SHCGVSIGED424 GPSQMALEDL434 AMFRSVPTST444 VFYPSDGVAT454 EKAVELAANT 464 KGICFIRTSR474 PENAIIYNNN484 EDFQVGQAKV494 VLKSKDDQVT504 VIGAGVTLHE 514 ALAAAELLKK524 EKINIRVLDP534 FTIKPLDRKL544 ILDSARATKG554 RILTVEDHYY 564 EGGIGEAVSS574 AVVGEPGITV584 THLAVNRVPR594 SGKPAELLKM604 FGIDRDAIAQ 614 AVRGLIT
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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 .TPP or .TPP2 or .TPP3 or :3TPP;style chemicals stick;color identity;select .A:37 or .A:40 or .A:43 or .A:75 or .A:77 or .A:110 or .A:123 or .A:124 or .A:125 or .A:126 or .A:127 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:183 or .A:185 or .A:187 or .A:188 or .A:189 or .A:190 or .A:193 or .A:244 or .A:258 or .A:398; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS37
4.671
SER40
2.057
SER43
4.424
LYS75
1.754
HIS77
1.831
HIS110
4.951
GLY123
1.926
SER124
2.715
LEU125
2.213
GLY126
4.741
GLN127
4.878
GLY154
2.681
ASP155
2.939
GLY156
2.026
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| PDB ID: 6RJB Human transketolase variant T382E | ||||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | Yes | [4] |
| PDB Sequence |
ESYHKPDQQK
11 LQALKDTANR21 LRISSIQATT31 AAGSGHPTSC41 CSAAEIMAVL51 FFHTMRYKSQ 61 DPRNPHNDRF71 VLSKGHAAPI81 LYAVWAEAGF91 LAEAELLNLR101 KISSDLDGHP 111 VPKQAFTDVA121 TGSLGQGLGA131 ACGMAYTGKY141 FDKASYRVYC151 LLGDGELSEG 161 SVWEAMAFAS171 IYKLDNLVAI181 LDINRLGQSD191 PAPLQHQMDI201 YQKRCEAFGW 211 HAIIVDGHSV221 EELCKAFGQA231 KHQPTAIIAK241 TFKGRGITGV251 EDKESWHGKP 261 LPKNMAEQII271 QEIYSQIQSK281 KKILATPPQE291 DAPSVDIANI301 RMPSLPSYKV 311 GDKIATRKAY321 GQALAKLGHA331 SDRIIALDGD341 TKNSTFSEIF351 KKEHPDRFIE 361 CYIAEQNMVS371 IAVGCATRNR381 EVPFCSTFAA391 FFTRAFDQIR401 MAAISESNIN 411 LCGSHCGVSI421 GEDGPSQMAL431 EDLAMFRSVP441 TSTVFYPSDG451 VATEKAVELA 461 ANTKGICFIR471 TSRPENAIIY481 NNNEDFQVGQ491 AKVVLKSKDD501 QVTVIGAGVT 511 LHEALAAAEL521 LKKEKINIRV531 LDPFTIKPLD541 RKLILDSARA551 TKGRILTVED 561 HYYEGGIGEA571 VSSAVVGEPG581 ITVTHLAVNR591 VPRSGKPAEL601 LKMFGIDRDA 611 IAQAVRGLIT621
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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 .TPP or .TPP2 or .TPP3 or :3TPP;style chemicals stick;color identity;select .A:37 or .A:40 or .A:43 or .A:75 or .A:77 or .A:123 or .A:124 or .A:125 or .A:154 or .A:155 or .A:156 or .A:157 or .A:158 or .A:160 or .A:183 or .A:185 or .A:187 or .A:188 or .A:189 or .A:193 or .A:244 or .A:258 or .A:398; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS37
4.936
SER40
1.787
SER43
4.405
LYS75
1.817
HIS77
2.718
GLY123
2.907
SER124
3.028
LEU125
2.205
GLY154
2.637
ASP155
2.746
GLY156
2.039
GLU157
2.032
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The crystal structure of human transketolase and new insights into its mode of action. J Biol Chem. 2010 Oct 8;285(41):31559-70. | ||||
| REF 2 | Crystal structure of human Transketolase (TKT) | ||||
| REF 3 | Sub-?ngstr?m-resolution crystallography reveals physical distortions that enhance reactivity of a covalent enzymatic intermediate. Nat Chem. 2013 Sep;5(9):762-7. | ||||
| REF 4 | Low-barrier hydrogen bonds in enzyme cooperativity. Nature. 2019 Sep;573(7775):609-613. | ||||
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