Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T79326 | Target Info | |||
| Target Name | Ketohexokinase (KHK) | ||||
| Synonyms | Hepatic fructokinase | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | KHK | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Crystal structure of human ketohexokinase complexed to different sugar molecules | PDB:2HW1 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
EKQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFV72 LDDLRRYSVD82 LRYTVFQTTG92 SVPIATVIIN102 EASGSRTILY 112 YDRSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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ARG108
2.875
ILE110
4.860
GLU173
4.556
ALA224
3.317
TRP225
3.824
ALA226
3.259
GLU227
3.961
GLY229
3.236
ALA230
3.956
ALA244
3.903
PHE245
4.483
PRO246
3.539
PRO247
4.528
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: beta-D-fructofuranose | Ligand Info | |||||
| Structure Description | Crystal structure of human ketohexokinase complexed to different sugar molecules | PDB:2HW1 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
EKQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFV72 LDDLRRYSVD82 LRYTVFQTTG92 SVPIATVIIN102 EASGSRTILY 112 YDRSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [(3r)-1-(5-Methyl-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)piperidin-3-Yl]methanol | Ligand Info | |||||
| Structure Description | Structure of human Ketohexokinase complexed with hits from fragment screening | PDB:5WBM | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | No | [2] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .A4G or .A4G2 or .A4G3 or :3A4G;style chemicals stick;color identity;select .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:282 or .A:285 or .A:286 or .A:289; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4,6-Dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile | Ligand Info | |||||
| Structure Description | Structure of human Ketohexokinase complexed with hits from fragment screening | PDB:5WBO | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [2] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .A1Y or .A1Y2 or .A1Y3 or :3A1Y;style chemicals stick;color identity;select .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:281 or .A:282 or .A:285 or .A:286 or .A:289; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA224
3.513
TRP225
4.245
ALA226
2.239
GLU227
3.767
GLY229
3.356
ALA230
4.109
ALA244
3.617
PHE245
4.001
PRO246
3.584
PRO247
4.314
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| Ligand Name: Ketohexokinase inhibitor 1 | Ligand Info | |||||
| Structure Description | Structure of KHK in complex with compound 8 (2-[(1~{S},5~{R})-3-[2-[(2~{S})-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid) | PDB:6W0Z | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [3] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .S6D or .S6D2 or .S6D3 or :3S6D;style chemicals stick;color identity;select .A:108 or .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:258 or .A:260 or .A:282 or .A:285 or .A:286 or .A:289; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG108
2.765
ALA224
3.750
TRP225
4.869
ALA226
3.252
GLU227
3.542
GLY229
3.833
ALA230
4.225
ALA244
3.489
PHE245
3.845
PRO246
3.477
PRO247
3.724
VAL250
4.285
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| Ligand Name: 5-Amino-3-(Methylsulfanyl)-1-Phenyl-1h-Pyrazole-4-Carbonitrile | Ligand Info | |||||
| Structure Description | X-ray structure of ketohexokinase in complex with a pyrazole compound | PDB:3NBW | ||||
| Method | X-ray diffraction | Resolution | 2.34 Å | Mutation | No | [4] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .TR4 or .TR42 or .TR43 or :3TR4;style chemicals stick;color identity;select .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:244 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:281 or .A:282 or .A:285 or .A:286 or .A:289; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile | Ligand Info | |||||
| Structure Description | Structure of KHK in complex with compound 4 (6-[(1~{S},5~{R})-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile) | PDB:6W0X | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [3] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .S6J or .S6J2 or .S6J3 or :3S6J;style chemicals stick;color identity;select .A:108 or .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:260 or .A:282 or .A:285 or .A:286 or .A:289; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG108
3.570
ALA224
3.498
TRP225
3.651
ALA226
2.964
GLU227
3.373
GLY229
3.197
ALA230
3.681
ALA244
3.423
PHE245
3.042
PRO246
3.363
PRO247
3.309
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| Ligand Name: 2-Ethyl-7-[(3s)-3-Hydroxy-3-Methylpyrrolidin-1-Yl]-5-(Trifluoromethyl)-1h-Pyrrolo[3,2-B]pyridine-6-Carbonitrile | Ligand Info | |||||
| Structure Description | Structure of human Ketohexokinase complexed with hits from fragment screening | PDB:5WBQ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .A3J or .A3J2 or .A3J3 or :3A3J;style chemicals stick;color identity;select .A:105 or .A:107 or .A:193 or .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:282 or .A:285 or .A:286 or .A:289; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN105
4.721
ASN107
3.696
LYS193
3.862
ALA224
3.075
TRP225
3.851
ALA226
2.699
GLU227
3.744
GLY229
4.328
ALA244
3.694
PHE245
4.156
PRO246
3.295
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| Ligand Name: Khk-IN-2 | Ligand Info | |||||
| Structure Description | Structure of human Ketohexokinase complexed with hits from fragment screening | PDB:5WBZ | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [2] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .A4J or .A4J2 or .A4J3 or :3A4J;style chemicals stick;color identity;select .A:105 or .A:106 or .A:107 or .A:108 or .A:193 or .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:282 or .A:285 or .A:286 or .A:289; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN105
3.490
GLY106
4.142
ASN107
2.666
ARG108
4.232
LYS193
4.697
ALA224
3.103
TRP225
3.624
ALA226
3.056
GLU227
2.576
GLY229
4.176
ALA244
3.950
PHE245
4.735
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| Ligand Name: 6-[(3~{S},4~{R})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile | Ligand Info | |||||
| Structure Description | Structure of KHK in complex with compound 2 | PDB:6W0N | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [3] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .RYS or .RYS2 or .RYS3 or :3RYS;style chemicals stick;color identity;select .A:105 or .A:107 or .A:224 or .A:225 or .A:226 or .A:227 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:282 or .A:285 or .A:286 or .A:289; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Quinazoline | Ligand Info | |||||
| Structure Description | X-ray structure of ketohexokinase with a quinazoline | PDB:3NC2 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [4] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .QUZ or .QUZ2 or .QUZ3 or :3QUZ;style chemicals stick;color identity;select .A:226 or .A:227 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:285 or .A:286 or .A:289; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~8~-(Cyclopropylmethyl)-N~4~-(2-Methylphenyl)-2-(Piperazin-1-Yl)pyrimido[5,4-D]pyrimidine-4,8-Diamine | Ligand Info | |||||
| Structure Description | X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 2 | PDB:3QA2 | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [5] |
| PDB Sequence |
RGSQILCVGL
11 VVLDVISLVD21 KYPKEDSEIR31 CLSQRWQRGG41 NASNSCTVLS51 LLGAPCAFMG 61 SMAPGHVADF71 LVADFRRRGV81 DVSQVAWQSK91 GDTPSSCCII101 NNSNGNRTIV 111 LHDTSLPDVS121 ATDFEKVDLT131 QFKWIHIEGR141 NASEQVKMLQ151 RIDAHNTRQP 161 PEQKIRVSVE171 VEKPREELFQ181 LFGYGDVVFV191 SKDVAKHLGF201 QSAEEALRGL 211 YGRVRKGAVL221 VCAWAEEGAD231 ALGPDGKLLH241 SDAFPPPRVV251 DTLGAGDTFN 261 ASVIFSLSQG271 RSVQEALRFG281 CQVAGKKCGL291 QGFDGIV
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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 .XNA or .XNA2 or .XNA3 or :3XNA;style chemicals stick;color identity;select .A:107 or .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:282 or .A:285 or .A:286 or .A:289; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid | Ligand Info | |||||
| Structure Description | Structure of KHK in complex with compound 6 (2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid) | PDB:6W0Y | ||||
| Method | X-ray diffraction | Resolution | 2.54 Å | Mutation | No | [3] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .S6S or .S6S2 or .S6S3 or :3S6S;style chemicals stick;color identity;select .A:108 or .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:254 or .A:255 or .A:256 or .A:257 or .A:258 or .A:260 or .A:282 or .A:285 or .A:286 or .A:289; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG108
2.841
ALA224
3.590
TRP225
3.635
ALA226
2.771
GLU227
3.291
GLY229
3.206
ALA230
3.733
ALA244
3.329
PHE245
3.025
PRO246
3.381
PRO247
3.417
VAL250
3.950
|
|||||
| Ligand Name: 6-[4-(2-Hydroxyethyl)piperazin-1-Yl]-2-[(3s)-3-(Hydroxymethyl)piperidin-1-Yl]-4-(Trifluoromethyl)pyridine-3-Carbonitrile | Ligand Info | |||||
| Structure Description | Structure of human Ketohexokinase complexed with hits from fragment screening | PDB:5WBR | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [2] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .A3Y or .A3Y2 or .A3Y3 or :3A3Y;style chemicals stick;color identity;select .A:105 or .A:106 or .A:107 or .A:193 or .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:281 or .A:282 or .A:285 or .A:286 or .A:289; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN105
3.625
GLY106
4.322
ASN107
2.556
LYS193
4.612
ALA224
2.811
TRP225
3.683
ALA226
2.511
GLU227
2.577
GLY229
3.249
ALA230
4.464
ALA244
4.563
PHE245
4.681
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| Ligand Name: Thieno[3,2-b]pyridin-7-ol | Ligand Info | |||||
| Structure Description | X-ray structure of ketohexokinase in complex with a thieno pyridinol compound | PDB:3NCA | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [4] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .TR2 or .TR22 or .TR23 or :3TR2;style chemicals stick;color identity;select .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:244 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:282 or .A:285 or .A:286 or .A:289; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N~8~-(Cyclopropylmethyl)-2-(2,6-Diazaspiro[3.3]hept-2-Yl)-N~4~-[2-(Methylsulfanyl)phenyl]pyrimido[5,4-D]pyrimidine-4,8-Diamine | Ligand Info | |||||
| Structure Description | X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3 | PDB:3QAI | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [5] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .XNN or .XNN2 or .XNN3 or :3XNN;style chemicals stick;color identity;select .A:105 or .A:106 or .A:107 or .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:281 or .A:282 or .A:285 or .A:286 or .A:289; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN105
4.966
GLY106
4.719
ASN107
2.915
ALA224
3.423
TRP225
4.375
ALA226
3.512
GLU227
3.533
GLY229
3.555
ALA230
3.694
ALA244
3.894
PHE245
3.858
PRO246
3.340
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| Ligand Name: 3-(Trifluoromethyl)quinoxalin-2-ol | Ligand Info | |||||
| Structure Description | Structure of human Ketohexokinase complexed with hits from fragment screening | PDB:5WBP | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | No | [2] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .A2J or .A2J2 or .A2J3 or :3A2J;style chemicals stick;color identity;select .A:224 or .A:226 or .A:227 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:281 or .A:282 or .A:285 or .A:286 or .A:289; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[(3~{R},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile | Ligand Info | |||||
| Structure Description | Structure of KHK in complex with compound 3 | PDB:6W0W | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [3] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .RZA or .RZA2 or .RZA3 or :3RZA;style chemicals stick;color identity;select .A:108 or .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:282 or .A:285 or .A:286 or .A:289; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG108
4.233
ALA224
3.482
TRP225
3.660
ALA226
2.897
GLU227
3.375
GLY229
3.152
ALA230
3.722
ALA244
3.351
PHE245
3.124
PRO246
3.225
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| Ligand Name: Khk-IN-1 | Ligand Info | |||||
| Structure Description | X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 1 | PDB:3Q92 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [5] |
| PDB Sequence |
GSQILCVGLV
12 VLDVISLVDK22 YPKEDSEIRC32 LSQRWQRGGN42 ASNSCTVLSL52 LGAPCAFMGS 62 MAPGHVADFL72 VADFRRRGVD82 VSQVAWQSKG92 DTPSSCCIIN102 NSNGNRTIVL 112 HDTSLPDVSA122 TDFEKVDLTQ132 FKWIHIEGRN142 ASEQVKMLQR152 IDAHNTRQPP 162 EQKIRVSVEV172 EKPREELFQL182 FGYGDVVFVS192 KDVAKHLGFQ202 SAEEALRGLY 212 GRVRKGAVLV222 CAWAEEGADA232 LGPDGKLLHS242 DAFPPPRVVD252 TLGAGDTFNA 262 SVIFSLSQGR272 SVQEALRFGC282 QVAGKKCGLQ292 GFDGIV
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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 .XNB or .XNB2 or .XNB3 or :3XNB;style chemicals stick;color identity;select .A:107 or .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:281 or .A:282 or .A:285 or .A:286 or .A:289; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN107
3.658
ALA224
3.447
TRP225
4.661
ALA226
3.571
GLU227
3.414
GLY229
3.264
ALA230
3.726
ALA244
3.869
PHE245
4.028
PRO246
3.134
PRO247
4.077
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|||||
| Ligand Name: Osthole | Ligand Info | |||||
| Structure Description | Structure of human ketohexokinase-C in complex with fructose, NO3, and osthole | PDB:6UL7 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [6] |
| PDB Sequence |
EEKQILCVGL
11 VVLDVISLVD21 KYPKEDSEIR31 CLSQRWQRGG41 NASNSCTVLS51 LLGAPCAFMG 61 SMAPGHVADF71 LVADFRRRGV81 DVSQVAWQSK91 GDTPSSCCII101 NNSNGNRTIV 111 LHDTSLPDVS121 ATDFEKVDLT131 QFKWIHIEGR141 NASEQVKMLQ151 RIDAHNTRQP 161 PEQKIRVSVE171 VEKPREELFQ181 LFGYGDVVFV191 SKDVAKHLGF201 QSAEEALRGL 211 YGRVRKGAVL221 VCAWAEEGAD231 ALGPDGKLLH241 SDAFPPPRVV251 DTLGAGDTFN 261 ASVIFSLSQG271 RSVQEALRFG281 CQVAGKKCGL291 QGFDGIV
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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 .A0O or .A0O2 or .A0O3 or :3A0O;style chemicals stick;color identity;select .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:230 or .A:244 or .A:245 or .A:246 or .A:247 or .A:250 or .A:253 or .A:256 or .A:257 or .A:260 or .A:282 or .A:285 or .A:286 or .A:289; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structures of alternatively spliced isoforms of human ketohexokinase. Acta Crystallogr D Biol Crystallogr. 2009 Mar;65(Pt 3):201-11. | ||||
| REF 2 | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J Med Chem. 2017 Sep 28;60(18):7835-7849. | ||||
| REF 3 | Discovery of PF-06835919: A Potent Inhibitor of Ketohexokinase (KHK) for the Treatment of Metabolic Disorders Driven by the Overconsumption of Fructose. J Med Chem. 2020 Nov 25;63(22):13546-13560. | ||||
| REF 4 | Electron density guided fragment-based lead discovery of ketohexokinase inhibitors. J Med Chem. 2010 Nov 25;53(22):7979-91. | ||||
| REF 5 | Inhibitors of Ketohexokinase: Discovery of Pyrimidinopyrimidines with Specific Substitution that Complements the ATP-Binding Site. ACS Med Chem Lett. 2011 Apr 18;2(7):538-43. | ||||
| REF 6 | Structure of human ketohexokinase-C in complex with fructose, NO3, and osthole | ||||
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