Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T91661 | Target Info | |||
| Target Name | Adenosine kinase (ADK) | ||||
| Synonyms | Adenosine 5'-phosphotransferase; AK | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | ADK | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN ADENOSINE KINASE AT 1.50 ANGSTROMS | PDB:1BX4 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
VRENILFGMG
13 NPLLDISAVV23 DKDFLDKYSL33 KPNDQILAED43 KHKELFDELV53 KKFKVEYHAG 63 GSTQNSIKVA73 QWMIQQPHKA83 ATFFGCIGID93 KFGEILKRKA103 AEAHVDAHYY 113 EQNEQPTGTC123 AACITGDNRS133 LIANLAAANC143 YKKEKHLDLE153 KNWMLVEKAR 163 VCYIAGFFLT173 VSPESVLKVA183 HHASENNRIF193 TLNLSAPFIS203 QFYKESLMKV 213 MPYVDILFGN223 ETEAATFARE233 QGFETKDIKE243 IAKKTQALPK253 MNSKRQRIVI 263 FTQGRDDTIM273 ATESEVTAFA283 VLDQDQKEII293 DTNGAGDAFV303 GGFLSQLVSD 313 KPLTECIRAG323 HYAASIIIRR333 TGCTFPEKPD343 FH
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ASN14
3.121
LEU16
3.714
ASP18
2.723
GLN38
3.915
LEU40
3.652
GLY63
3.801
GLY64
3.130
SER65
3.195
ASN68
3.105
CYS123
3.805
LEU134
4.089
ALA136
3.772
LEU138
3.876
PHE170
3.403
PHE201
4.379
THR265
3.594
GLN266
4.709
|
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| Ligand Name: 5-iodo,5'-deoxytubercidin | Ligand Info | |||||
| Structure Description | Human Adenosine Kinase in Complex With 5'-Deoxy-5-Iodotubercidin | PDB:2I6A | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [2] |
| PDB Sequence |
SVRENILFGM
12 GNPLLDISAV22 VDKDFLDKYS32 LKPNDQILAE42 DKHKELFDEL52 VKKFKVEYHA 62 GGSTQNSIKV72 AQWMIQQPHK82 AATFFGCIGI92 DKFGEILKRK102 AAEAHVDAHY 112 YEQNEQPTGT122 CAACITGDNR132 SLIANLAAAN142 CYKKEKHLDL152 EKNWMLVEKA 162 RVCYIAGFFL172 TVSPESVLKV182 AHHASENNRI192 FTLNLSAPFI202 SQFYKESLMK 212 VMPYVDILFG222 NETEAATFAR232 EQGFETKDIK242 EIAKKTQALP252 KMNSKRQRIV 262 IFTQGRDDTI272 MATESEVTAF282 AVLDQDQKEI292 IDTNGAGDAF302 VGGFLSQLVS 312 DKPLTECIRA322 GHYAASIIIR332 RTGCTFPEKP342 DFH
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ASN14
2.999
LEU16
4.027
ASP18
2.588
GLN38
4.019
ILE39
3.597
LEU40
3.137
GLY63
3.442
GLY64
3.150
SER65
3.074
ASN68
2.836
CYS123
3.667
|
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| Ligand Name: 5-Ethynyl-7-(Beta-D-Ribofuranosyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine | Ligand Info | |||||
| Structure Description | Human Adenosine Kinase in complex with inhibitor | PDB:4O1L | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| PDB Sequence |
LRENILFGMG
13 NPLLDISAVV23 DKDFLDKYSL33 KPNDQILAED43 KHKELFDELV53 KKFKVEYHAG 63 GSTQNSIKVA73 QWMIQQPHKA83 ATFFGCIGID93 KFGEILKRKA103 AEAHVDAHYY 113 EQNEQPTGTC123 AACITGDNRS133 LIANLAAANC143 YKKEKHLDLE153 KNWMLVEKAR 163 VCYIAGFFLT173 VSPESVLKVA183 HHASENNRIF193 TLNLSAPFIS203 QFYKESLMKV 213 MPYVDILFGN223 ETEAATFARE233 QGFETKDIKE243 IAKKTQALPK253 MNSKRQRIVI 263 FTQGRDDTIM273 ATESEVTAFA283 VLDQDQKIDT295 NGAGDAFVGG305 FLSQLVSDKP 315 LTECIRAGHY325 AASIII
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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 .HO4 or .HO42 or .HO43 or :3HO4;style chemicals stick;color identity;select .A:14 or .A:16 or .A:18 or .A:38 or .A:39 or .A:40 or .A:63 or .A:64 or .A:65 or .A:68 or .A:123 or .A:134 or .A:135 or .A:136 or .A:138 or .A:170 or .A:201 or .A:265 or .A:266 or .A:267 or .A:268 or .A:271 or .A:284 or .A:286 or .A:287 or .A:288 or .A:293 or .A:295 or .A:296 or .A:297 or .A:298 or .A:299 or .A:300 or .A:302 or .A:323 or .A:324 or .A:327 or .A:328 or .A:331; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASN14
2.960
LEU16
3.627
ASP18
2.462
GLN38
3.904
ILE39
3.634
LEU40
3.643
GLY63
3.661
GLY64
2.971
SER65
3.045
ASN68
3.195
CYS123
3.806
LEU134
4.059
ILE135
4.867
ALA136
3.717
LEU138
3.823
PHE170
3.158
PHE201
4.300
THR265
3.553
GLN266
4.374
GLY267
3.272
|
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| Ligand Name: 5-[4-(Dimethylamino)phenyl]-6-[(6-Morpholin-4-Ylpyridin-3-Yl)ethynyl]pyrimidin-4-Amine | Ligand Info | |||||
| Structure Description | Human Adenosine Kinase in Complex with An Acetylinic Inhibitor | PDB:2I6B | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
TSVRENILFG
11 MGNPLLDISA21 VVDKDFLDKY31 SLKPNDQILA41 EDKHKELFDE51 LVKKFKVEYH 61 AGGSTQNSIK71 VAQWMIQQPH81 KAATFFGCIG91 IDKFGEILKR101 KAAEAHVDAH 111 YYEQNEQPTG121 TCAACITGDN131 RSLIANLAAA141 NCYKKEKHLD151 LEKNWMLVEK 161 ARVCYIAGFF171 LTVSPESVLK181 VAHHASENNR191 IFTLNLSAPF201 ISQFYKESLM 211 KVMPYVDILF221 GNETEAATFA231 REQGFETKDI241 KEIAKKTQAL251 PKMNSKRQRI 261 VIFTQGRDDT271 IMATESEVTA281 FAVLDQDQKE291 IIDTNGAGDA301 FVGGFLSQLV 311 SDKPLTECIR321 AGHYAASII
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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 .89I or .89I2 or .89I3 or :389I;style chemicals stick;color identity;select .A:14 or .A:16 or .A:38 or .A:39 or .A:40 or .A:64 or .A:65 or .A:134 or .A:136 or .A:138 or .A:170 or .A:173 or .A:201 or .A:206; 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 | Structure of human adenosine kinase at 1.5 A resolution. Biochemistry. 1998 Nov 10;37(45):15607-20. | ||||
| REF 2 | Crystal structures of human adenosine kinase inhibitor complexes reveal two distinct binding modes. J Med Chem. 2006 Nov 16;49(23):6726-31. | ||||
| REF 3 | Structural basis for inhibition of mycobacterial and human adenosine kinase by 7-substituted 7-(Het)aryl-7-deazaadenine ribonucleosides. J Med Chem. 2014 Oct 23;57(20):8268-79. | ||||
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