Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T70176 | Target Info | |||
| Target Name | Cyclin-dependent kinase 2 (CDK2) | ||||
| Synonyms | Sin3 associated polypeptide; SIN3-associated protein; P33 protein kinase; Cell division protein kinase 2; CDKN2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CDK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | adenosine diphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | XTWYTFMLZFPYCI-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 6022 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3QHW Structure of a pCDK2/CyclinA transition-state mimic | ||||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [1] |
| PDB Sequence |
GHMENFQKVE
8 KIGEGTYGVV18 YKARNKLTGE28 VVALKKIRLD38 TETEGVPSTA48 IREISLLKEL 58 NHPNIVKLLD68 VIHTENKLYL78 VFEFLHQDLK88 KFMDASALTG98 IPLPLIKSYL 108 FQLLQGLAFC118 HSHRVLHRDL128 KPQNLLINTE138 GAIKLADFGL148 ARAFGVPVRT 158 YHEVVTLWYR169 APEILLGCKY179 YSTAVDIWSL189 GCIFAEMVTR199 RALFPGDSEI 209 DQLFRIFRTL219 GTPDEVVWPG229 VTSMPDYKPS239 FPKWARQDFS249 KVVPPLDEDG 259 RSLLSQMLHY269 DPNKRISAKA279 ALAHPFFQDV289 TKPVPHL
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ILE10
3.535
GLY11
3.592
GLU12
3.803
GLY13
2.890
THR14
3.789
TYR15
3.519
GLY16
2.812
VAL18
3.596
ALA31
3.573
LYS33
2.798
GLU51
4.716
|
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| PDB ID: 4II5 Structure of PCDK2/CYCLINA bound to ADP and 1 MAGNESIUM ION | ||||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [2] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRLDTE40 TEGVPSTAIR50 EISLLKELNH 60 PNIVKLLDVI70 HTENKLYLVF80 EFLHQDLKKF90 MDASALTGIP100 LPLIKSYLFQ 110 LLQGLAFCHS120 HRVLHRDLKP130 QNLLINTEGA140 IKLADFGLAR150 AFGVPVRTYH 161 EVVTLWYRAP171 EILLGCKYYS181 TAVDIWSLGC191 IFAEMVTRRA201 LFPGDSEIDQ 211 LFRIFRTLGT221 PDEVVWPGVT231 SMPDYKPSFP241 KWARQDFSKV251 VPPLDEDGRS 261 LLSQMLHYDP271 NKRISAKAAL281 AHPFFQDVTK291 PVPHL
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| PDB ID: 3QHR Structure of a pCDK2/CyclinA transition-state mimic | ||||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [1] |
| PDB Sequence |
GHMENFQKVE
8 KIGEGTYGVV18 YKARNKLTGE28 VVALKKIRLD38 TETEGVPSTA48 IREISLLKEL 58 NHPNIVKLLD68 VIHTENKLYL78 VFEFLHQDLK88 KFMDASALTG98 IPLPLIKSYL 108 FQLLQGLAFC118 HSHRVLHRDL128 KPQNLLINTE138 GAIKLADFGL148 ARAFGVPVRT 158 YHEVVTLWYR169 APEILLGCKY179 YSTAVDIWSL189 GCIFAEMVTR199 RALFPGDSEI 209 DQLFRIFRTL219 GTPDEVVWPG229 VTSMPDYKPS239 FPKWARQDFS249 KVVPPLDEDG 259 RSLLSQMLHY269 DPNKRISAKA279 ALAHPFFQDV289 TKPVPHL
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ILE10
3.378
GLY11
3.297
GLU12
4.072
GLY13
2.780
THR14
3.550
TYR15
3.346
GLY16
2.816
VAL18
3.820
ALA31
3.550
LYS33
2.820
GLU51
4.838
|
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| PDB ID: 4I3Z Structure of pCDK2/CyclinA bound to ADP and 2 Magnesium ions | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [2] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRLDTE40 TEGVPSTAIR50 EISLLKELNH 60 PNIVKLLDVI70 HTENKLYLVF80 EFLHQDLKKF90 MDASALTGIP100 LPLIKSYLFQ 110 LLQGLAFCHS120 HRVLHRDLKP130 QNLLINTEGA140 IKLADFGLAR150 AFGVPVRTYH 161 EVVTLWYRAP171 EILLGCKYYS181 TAVDIWSLGC191 IFAEMVTRRA201 LFPGDSEIDQ 211 LFRIFRTLGT221 PDEVVWPGVT231 SMPDYKPSFP241 KWARQDFSKV251 VPPLDEDGRS 261 LLSQMLHYDP271 NKRISAKAAL281 AHPFFQDVTK291 PVPHL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Briefly bound to activate: transient binding of a second catalytic magnesium activates the structure and dynamics of CDK2 kinase for catalysis. Structure. 2011 May 11;19(5):675-90. | ||||
| REF 2 | Price to be paid for two-metal catalysis: magnesium ions that accelerate chemistry unavoidably limit product release from a protein kinase. J Am Chem Soc. 2012 Sep 19;134(37):15357-70. | ||||
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