Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T87166 | Target Info | |||
| Target Name | Glucokinase (GCK) | ||||
| Synonyms | Hexokinase type IV; Hexokinase D; HK4; HK IV | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | GCK | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 2-Amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-YL)sulfanyl]-N-(1,3-thiazol-2-YL)benzamide | Ligand Info | |||
| Canonical SMILES | CN1C=CN=C1SC2=C(C=C(C(=C2)C(=O)NC3=NC=CS3)N)F | ||||
| InChI | 1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21) | ||||
| InChIKey | YUCYMQBDBXVNCE-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 449003 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3F9M Human pancreatic glucokinase in complex with glucose and activator showing a mobile flap | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
ENLYFQGMKK
13 EKVEQILAEF23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR 63 STPEGSEVGD73 FLSLDLGGTN83 FRVMLVKVGE93 QWSVKTKHQM107 YSIPEDAMTG 117 TAEMLFDYIS127 ECISDFLDKH137 QMKHKKLPLG147 FTFSFPVRHE157 DIDKGILLNW 167 TKGFKASGAE177 GNNVVGLLRD187 AIKRRGDFEM197 DVVAMVNDTV207 ATMISCYYED 217 HQCEVGMIVG227 TGCNACYMEE237 MQNVELVEGD247 EGRMCVNTEW257 GAFGDSGELD 267 EFLLEYDRLV277 DESSANPGQQ287 LYEKLIGGKY297 MGELVRLVLL307 RLVDENLLFH 317 GEASEQLRTR327 GAFETRFVSQ337 VESDTGDRKQ347 IYNILSTLGL357 RPSTTDCDIV 367 RRACESVSTR377 AAHMCSAGLA387 GVINRMRESR397 SEDVMRITVG407 VDGSVYKLHP 417 SFKERFHASV427 RRLTPSCEIT437 FIESEEGSGR447 GAALVSAVAC457 K |
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| PDB ID: 3ID8 Ternary complex of human pancreatic glucokinase crystallized with activator, glucose and AMP-PNP | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
NLYFQGMKKE
14 KVEQILAEFQ24 LQEEDLKKVM34 RRMQKEMDRG44 LRLETHEEAS54 VKMLPTYVRS 64 TPEGSEVGDF74 LSLDLGGTNF84 RVMLVKVGEG94 QWSVKTKHQM107 YSIPEDAMTG 117 TAEMLFDYIS127 ECISDFLDKH137 QMKHKKLPLG147 FTFSFPVRHE157 DIDKGILLNW 167 TKGFKASGAE177 GNNVVGLLRD187 AIKRRGDFEM197 DVVAMVNDTV207 ATMISCYYED 217 HQCEVGMIVG227 TGCNACYMEE237 MQNVELVEGD247 EGRMCVNTEW257 GAFGDSGELD 267 EFLLEYDRLV277 DESSANPGQQ287 LYEKLIGGKY297 MGELVRLVLL307 RLVDENLLFH 317 GEASEQLRTR327 GAFETRFVSQ337 VESDTGDRKQ347 IYNILSTLGL357 RPSTTDCDIV 367 RRACESVSTR377 AAHMCSAGLA387 GVINRMRESR397 SEDVMRITVG407 VDGSVYKLHP 417 SFKERFHASV427 RRLTPSCEIT437 FIESEEGSGR447 GAALVSAVAC457 |
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| PDB ID: 1V4S Crystal structure of human glucokinase | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
TLVEQILAEF
23 QLQEEDLKKV33 MRRMQKEMDR43 GLRLETHEEA53 SVKMLPTYVR63 STPEGSEVGD 73 FLSLDLGGTN83 FRVMLVKVGE93 GEEGQWSVKT103 KHQMYSIPED113 AMTGTAEMLF 123 DYISECISDF133 LDKHQMKHKK143 LPLGFTFSFP153 VRHEDIDKGI163 LLNWTKGFKA 173 SGAEGNNVVG183 LLRDAIKRRG193 DFEMDVVAMV203 NDTVATMISC213 YYEDHQCEVG 223 MIVGTGCNAC233 YMEEMQNVEL243 VEGDEGRMCV253 NTEWGAFGDS263 GELDEFLLEY 273 DRLVDESSAN283 PGQQLYEKLI293 GGKYMGELVR303 LVLLRLVDEN313 LLFHGEASEQ 323 LRTRGAFETR333 FVSQVESDTG343 DRKQIYNILS353 TLGLRPSTTD363 CDIVRRACES 373 VSTRAAHMCS383 AGLAGVINRM393 RESRSEDVMR403 ITVGVDGSVY413 KLHPSFKERF 423 HASVRRLTPS433 CEITFIESEE443 GSGRGAALVS453 AVACKKAC
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TYR61
3.248
VAL62
3.624
ARG63
2.731
SER64
3.640
THR65
3.411
PRO66
3.771
GLN98
4.473
ILE159
4.329
MET210
3.664
ILE211
3.589
TYR214
3.011
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | The active conformation of human glucokinase is not altered by allosteric activators. Acta Crystallogr D Biol Crystallogr. 2011 Nov;67(Pt 11):929-35. | ||||
| REF 2 | Structural basis for allosteric regulation of the monomeric allosteric enzyme human glucokinase. Structure. 2004 Mar;12(3):429-38. | ||||
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