Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 2-Deoxy-2-{[(2e)-3-(3,4-Dichlorophenyl)prop-2-Enoyl]amino}-Alpha-D-Glucopyranose | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Hexokinase 2 with cmpd 1, a C-2-substituted glucosamine | PDB:5HG1 | ||||
| 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
|
|||||
|
|
SER155
4.493
PRO157
3.354
ASN208
2.777
ASP209
2.683
THR210
4.427
ILE229
3.181
GLY233
3.078
SER234
2.771
ASN235
2.418
ASN258
4.744
GLU260
2.234
GLY262
4.554
ASN287
4.623
LYS290
3.305
GLN291
3.067
GLU294
2.279
GLY534
4.979
SER603
3.088
|
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| Ligand Name: 5-[[(2~{r},3~{s},4~{r},5~{r},6~{s})-5-[(3-Bromophenyl)carbonylamino]-3,4,6-Tris(Oxidanyl)oxan-2-Yl]methylsulfamoyl]-2-Methyl-Furan-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Hexokinase 2 with cmpd 30, a 2-amino-6-benzenesulfonamide glucosamine | PDB:5HEX | ||||
| Method | X-ray diffraction | Resolution | 2.73 Å | Mutation | No | [1] |
| PDB Sequence |
DQVQKVDQYL
26 YHMRLSDETL36 LEISKRFRKE46 MEKGLGATTH56 PTAAVKMLPT66 FVRSTPDGTE 76 HGEFLALDLG86 GTNFRVLWVK96 VTDNGLQKVE106 MENQIYAIPE116 DISGTQLFDH 129 IAECLANFMD139 KLQIKDKKLP149 LGFTFSFPCH159 QTKLDESFLV169 GRDVVALIRK 191 AIQRRGDFDI201 DIVAVVNDTV211 GTMMTCGYDD221 HNCEIGLIVG231 TGSNACYMEE 241 MRHIDMVEGD251 EGRMCINMEW261 GAFGDDGSLN271 DIRTEFDQEI281 DMGSLNPGKQ 291 LFEKMISGMY301 MGELVRLILV311 KMAKEELLFG321 GKLSPELLNT331 GRFETKDISD 341 IEGEKDGIRK351 AREVLMRLGL361 DPTQEDCVAT371 HRICQIVSTR381 SASLCAATLA 391 AVLQRIKENK401 GEERLRSTIG411 VDGSVYKKHP421 HFAKRLHKTV431 RRLVPGCDVR 441 FLRSEDGSGK451 GAAMVTAVAY461 RLADQHRARQ471 KTLEHLQLSH481 DQLLEVKRRM 491 KVEMERGLSK501 ETHASAPVKM511 LPTYVCATPD521 GTEKGDFLAL531 DLGGTNFRVL 541 LVRVRNGKWG551 GVEMHNKIYA561 IPQEVMHGTG571 DELFDHIVQC581 IADFLEYMGM 591 KGVSLPLGFT601 FSFPCQQNSL611 DESILLKWTK621 GFKASGCEGE631 DVVTLLKEAI 641 HRREEFDLDV651 VAVVNDTVGT661 MMTCGFEDPH671 CEVGLIVGTG681 SNACYMEEMR 691 NVELVEGEEG701 RMCVNMEWGA711 FGDNGCLDDF721 RTEFDVAVDE731 LSLNPGKQRF 741 EKMISGMYLG751 EIVRNILIDF761 TKRGLLFRGR771 ISERLKTRGI781 FETKFLSQIE 791 SDCLALLQVR801 AILQHLGLES811 TCDDSIIVKE821 VCTVVARRAA831 QLCGAGMAAV 841 VDRIRENRGL851 DALKVTVGVD861 GTLYKLHPHF871 AKVMHETVKD881 LAPKCDVSFL 891 QSEDGSGKGA901 ALITAVACRI911
|
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|
|
LYS62
3.815
SER155
2.799
PHE156
3.464
PRO157
3.589
ASN208
3.050
ASP209
2.593
THR210
3.881
ILE229
3.775
GLY231
3.224
THR232
2.954
GLY233
3.227
SER234
3.278
ASN235
3.250
ASN258
4.744
GLU260
2.681
GLY262
4.863
ALA263
3.988
GLN291
3.350
GLU294
2.591
ASP413
3.746
|
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| Ligand Name: N-[(2S,3R,4R,5S,6R)-6-[[(4-cyanophenyl)sulfonylamino]methyl]-2,4,5-trihydroxyoxan-3-yl]-3-phenylbenzamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Hexokinase 2 with cmpd 27, a 2-amido-6-benzenesulfonamide glucosamine | PDB:5HFU | ||||
| Method | X-ray diffraction | Resolution | 2.92 Å | Mutation | No | [1] |
| PDB Sequence |
DQVQKVDQYL
26 YHMRLSDETL36 LEISKRFRKE46 MEKGLGATTH56 PTAAVKMLPT66 FVRSTPDGTE 76 HGEFLALDLG86 GTNFRVLWVK96 VTDNGLQKVE106 MENQIYAIPE116 DIMRGSGTQL 126 FDHIAECLAN136 FMDKLQIKDK146 KLPLGFTFSF156 PCHQTKLDES166 FLVSWTKGFK 176 SSGVEGRDVV186 ALIRKAIQRR196 GDFDIDIVAV206 VNDTVGTMMT216 CGYDDHNCEI 226 GLIVGTGSNA236 CYMEEMRHID246 MVEGDEGRMC256 INMEWGAFGD266 DGSLNDIRTE 276 FDQEIDMGSL286 NPGKQLFEKM296 ISGMYMGELV306 RLILVKMAKE316 ELLFGGKLSP 326 ELLNTGRFET336 KDISDIEGEK346 DGIRKAREVL356 MRLGLDPTQE366 DCVATHRICQ 376 IVSTRSASLC386 AATLAAVLQR396 IKENKGEERL406 RSTIGVDGSV416 YKKHPHFAKR 426 LHKTVRRLVP436 GCDVRFLRSE446 DGSGKGAAMV456 TAVAYRLADQ466 HRARQKTLEH 476 LQLSHDQLLE486 VKRRMKVEME496 RGLSKETHAS506 APVKMLPTYV516 CATPDGTEKG 526 DFLALDLGGT536 NFRVLLVRVR546 NGKWGGVEMH556 NKIYAIPQEV566 MHGTGDELFD 576 HIVQCIADFL586 EYMGMKGVSL596 PLGFTFSFPC606 QQNSLDESIL616 LKWTKGFKAS 626 GCEGEDVVTL636 LKEAIHRREE646 FDLDVVAVVN656 DTVGTMMTCG666 FEDPHCEVGL 676 IVGTGSNACY686 MEEMRNVELV696 EGEEGRMCVN706 MEWGAFGDNG716 CLDDFRTEFD 726 VAVDELSLNP736 GKQRFEKMIS746 GMYLGEIVRN756 ILIDFTKRGL766 LFRGRISERL 776 KTRGIFETKF786 LSQIESDCLA796 LLQVRAILQH806 LGLESTCDDS816 IIVKEVCTVV 826 ARRAAQLCGA836 GMAAVVDRIR846 ENRGLDALKV856 TVGVDGTLYK866 LHPHFAKVMH 876 ETVKDLAPKC886 DVSFLQSEDG896 SGKGAALITA906 VACRI
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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 .603 or .6032 or .6033 or :3603;style chemicals stick;color identity;select .A:62 or .A:64 or .A:155 or .A:156 or .A:157 or .A:158 or .A:159 or .A:172 or .A:208 or .A:209 or .A:210 or .A:229 or .A:231 or .A:232 or .A:233 or .A:234 or .A:235 or .A:258 or .A:260 or .A:291 or .A:294 or .A:510 or .A:512 or .A:603 or .A:605 or .A:606 or .A:621 or .A:656 or .A:657 or .A:658 or .A:677 or .A:679 or .A:680 or .A:681 or .A:682 or .A:683 or .A:706 or .A:708 or .A:739 or .A:742; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS62
3.341
LEU64
3.719
SER155
3.347
PHE156
4.604
PRO157
3.690
CYS158
2.856
HIS159
4.985
THR172
3.929
ASN208
3.097
ASP209
2.573
THR210
3.718
ILE229
3.797
GLY231
4.451
THR232
3.316
GLY233
3.423
SER234
3.534
ASN235
3.296
ASN258
4.759
GLU260
2.575
GLN291
3.331
|
|||||
| Ligand Name: (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol | Ligand Info | |||||
| Structure Description | Crystal structure of human hexokinase II | PDB:2NZT | ||||
| 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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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GLC or .GLC2 or .GLC3 or :3GLC;style chemicals stick;color identity;select .A:86 or .A:155 or .A:156 or .A:157 or .A:172 or .A:173 or .A:208 or .A:209 or .A:210 or .A:229 or .A:233 or .A:234 or .A:235 or .A:258 or .A:260 or .A:262 or .A:291 or .A:294 or .A:534 or .A:603 or .A:604 or .A:605 or .A:620 or .A:621 or .A:656 or .A:657 or .A:658 or .A:677 or .A:681 or .A:682 or .A:683 or .A:706 or .A:708 or .A:739 or .A:742; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY86
4.669
SER155
3.085
PHE156
3.222
PRO157
3.479
THR172
2.645
LYS173
2.743
ASN208
2.853
ASP209
2.713
THR210
3.335
ILE229
3.629
GLY233
3.842
SER234
3.400
ASN235
2.704
ASN258
4.628
GLU260
2.785
GLY262
4.850
GLN291
3.321
GLU294
2.603
|
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| Ligand Name: beta-D-glucose-6-phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human hexokinase II | PDB:2NZT | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BG6 or .BG62 or .BG63 or :3BG6;style chemicals stick;color identity;select .A:84 or .A:86 or .A:87 or .A:88 or .A:89 or .A:153 or .A:155 or .A:209 or .A:213 or .A:229 or .A:231 or .A:232 or .A:233 or .A:413 or .A:414 or .A:415 or .A:448 or .A:449 or .A:450 or .A:532 or .A:534 or .A:535 or .A:536 or .A:537 or .A:601 or .A:603 or .A:657 or .A:661 or .A:677 or .A:679 or .A:680 or .A:681 or .A:861 or .A:862 or .A:863 or .A:896 or .A:897 or .A:898; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| 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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