Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T96685 | Target Info | |||
| Target Name | Hexokinase-2 (HK2) | ||||
| Synonyms | Muscle form hexokinase; Hexokinase type II; HK II | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | HK2 | ||||
| Biochemical Class | Hexokinase family | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | beta-D-glucose-6-phosphate | Ligand Info | |||
| Canonical SMILES | C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O | ||||
| InChI | 1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 | ||||
| InChIKey | NBSCHQHZLSJFNQ-VFUOTHLCSA-N | ||||
| PubChem Compound ID | 439427 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5HG1 Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine | ||||||
| Method | X-ray diffraction | Resolution | 2.76 Å | Mutation | No | [1] |
| PDB Sequence |
DQVQKVDQYL
26 YHMRLSDETL36 LEISKRFRKE46 MEKGLGATTH56 PTAAVKMLPT66 FVRSTPDGTE 76 HGEFLALDLG86 GTNFRVLWVK96 VTDNGLQKVE106 MENQIYGTQL126 FDHIAECLAN 136 FMDKLQIKDK146 KLPLGFTFSF156 PCHQTKLDES166 FLVSGRDVVA187 LIRKAIQIDI 203 VAVVNDTVGT213 MMTCGYDDHN223 CEIGLIVGTG233 SNACYMEEMR243 HIDMVEGDEG 253 RMCINMEWGA263 FGDDGSLNDI273 RTEFDQEIDM283 GSLNPGKQLF293 EKMISGMYMG 303 ELVRLILVKM313 AKEELLFGGK323 LSPELLNTGR333 FETKDISDIE343 GEKDGIRKAR 353 EVLMRLGLDP363 TQEDCVATHR373 ICQIVSTRSA383 SLCAATLAAV393 LQRIKENKGE 403 ERLRSTIGVD413 GSVYKKHPHF423 AKRLHKTVRR433 LVPGCDVRFL443 RSEDGSGKGA 453 AMVTAVAYRL463 ADQHRARQKT473 LEHLQLSHDQ483 LLEVKRRMKV493 EMERGLSKET 503 HASAPVKMLP513 TYVCATPDGT523 EKGDFLALDL533 GGTNFRVLLV543 RVRNGGVEMH 556 NKIYAIPQEV566 MHGTGDELFD576 HIVQCIADFL586 EYMGMKGVSL596 PLGFTFSFPC 606 QQNSLDESIL616 LKWTKGFKAS626 GCEGEDVVTL636 LKEAIHRREE646 FDLDVVAVVN 656 DTVGTMMTCG666 FEDPHCEVGL676 IVGTGSNACY686 MEEMRNVELV696 EGEEGRMCVN 706 MEWGAFGDNG716 CLDDFRTEFD726 VAVDELSLNP736 GKQRFEKMIS746 GMYLGEIVRN 756 ILIDFTKRGL766 LFRGRISERL776 KTRGIFETKF786 LSQIESDCLA796 LLQVRAILQH 806 LGLESTCDDS816 IIVKEVCTVV826 ARRAAQLCGA836 GMAAVVDRIR846 ENRGLDALKV 856 TVGVDGTLYK866 LHPHFAKVMH876 ETVKDLAPKC886 DVSFLQSEDG896 SGKGAALITA 906 VACRIRE
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| PDB ID: 2NZT Crystal structure of human hexokinase II | ||||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [2] |
| PDB Sequence |
DQVQKVDQYL
26 YHMRLSDETL36 LEISKRFRKE46 MEKGLGATTH56 PTAAVKMLPT66 FVRSTPDGTE 76 HGEFLALDLG86 GTNFRVLWVK96 VVEMENQIYA113 IPEDIMRGSG123 TQLFDHIAEC 133 LANFMDKLQI143 KDKKLPLGFT153 FSFPCHQTKL163 DESFLVSWTK173 GFKSSGVEGR 183 DVVALIRKAI193 QRRGDFDIDI203 VAVVNDTVGT213 MMTCGYDDHN223 CEIGLIVGTG 233 SNACYMEEMR243 HIDMVEGDEG253 RMCINMEWGA263 FGDDGSLNDI273 RTEFDQEIDM 283 GSLNPGKQLF293 EKMISGMYMG303 ELVRLILVKM313 AKEELLFGGK323 LSPELLNTGR 333 FETKDISDIE343 GEKDGIRKAR353 EVLMRLGLDP363 TQEDCVATHR373 ICQIVSTRSA 383 SLCAATLAAV393 LQRIKENKGE403 ERLRSTIGVD413 GSVYKKHPHF423 AKRLHKTVRR 433 LVPGCDVRFL443 RSEDGSGKGA453 AMVTAVAYRL463 ADQHRARQKT473 LEHLQLSHDQ 483 LLEVKRRMKV493 EMERGLSKET503 HASAPVKMLP513 TYVCGDFLAL531 DLGGTNFRVL 541 LVRVRGVEMH556 NKIYAIPQEV566 MHGTGDELFD576 HIVQCIADFL586 EYMGMSLPLG 599 FTFSFPCQQN609 SLDESILLKW619 TKGFKASGCE629 GEDVVTLLKE639 AIHRRDLDVV 652 AVVNDTVGTM662 MTCGFEDPHC672 EVGLIVGTGS682 NACYMEEMRN692 VELVEGEEGR 702 MCVNMEWGAF712 GDNGCLDDFR722 TEFDVAVDEL732 SLNPGKQRFE742 KMISGMYLGE 752 IVRNILIDFT762 KRGLLFRGRI772 SERLKTRGIF782 ETKFLSQIES792 DCLALLQVRA 802 ILQHLGLEST812 CDDSIIVKEV822 CTVVARRAAQ832 LCGAGMAAVV842 DRIRENRGLD 852 ALKVTVGVDG862 TLYKLHPHFA872 KVMHETVKDL882 APKCDVSFLQ892 SEDGSGKGAA 902 LITAVACRIR912 E
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ASP84
2.384
GLY86
4.732
GLY87
3.516
THR88
2.752
ASN89
4.288
THR153
3.552
SER155
3.463
ASP209
2.516
THR213
4.897
ILE229
3.784
GLY231
3.512
THR232
2.678
GLY233
4.679
ASP413
2.473
GLY414
3.209
SER415
2.775
GLY448
3.689
SER449
2.879
GLY450
4.899
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of a Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. ACS Med Chem Lett. 2015 Dec 28;7(3):217-22. | ||||
| REF 2 | The catalytic inactivation of the N-half of human hexokinase 2 and structural and biochemical characterization of its mitochondrial conformation. Biosci Rep. 2018 Feb 21;38(1):BSR20171666. | ||||
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