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 | AZD-5438 | Ligand Info | |||
| Canonical SMILES | CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)C | ||||
| InChI | 1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22) | ||||
| InChIKey | WJRRGYBTGDJBFX-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 16747683 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6GUE CDK2/CyclinA in complex with AZD5438 | ||||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
SMENFQKVEK 9 IGEGTYGVVY19 KARNKLTGEV29 VALKKITEGV44 PSTAIREISL54 LKELNHPNIV 64 KLLDVIHTNN74 KLYLVFEFLH84 QDLKKFMDAS94 ALTGIPLPLI104 KSYLFQLLQG 114 LAFCHSHRVL124 HRDLKPQNLL134 INTEGAIKLA144 DFGLARAFGV154 PVRTYHEVVT 165 LWYRAPEILL175 GCKYYSTAVD185 IWSLGCIFAE195 MVTRRALFPG205 DSEIDQLFRI 215 FRTLGTPDEV225 VWPGVTSMPD235 YKPSFPKWAR245 QDFSKVVPPL255 DEDGRSLLSQ 265 MLHYDPNKRI275 SAKAALAHPF285 FQDVTKPVPH295 LRL> Chain C SMENFQKVEK 9 IGEGTYGVVY19 KARNKLTGEV29 VALKKIRLDT39 ETEGVPSTAI49 REISLLKELN 59 HPNIVKLLDV69 IHTENKLYLV79 FEFLHQDLKK89 FMDASALTGI99 PLPLIKSYLF 109 QLLQGLAFCH119 SHRVLHRDLK129 PQNLLINTEG139 AIKLADFGLA149 RAFGVPVRTY 159 HEVVTLWYRA170 PEILLGCKYY180 STAVDIWSLG190 CIFAEMVTRR200 ALFPGDSEID 210 QLFRIFRTLG220 TPDEVTSMPD235 YKPSFPRQDF248 SKVVPPLDED258 GRSLLSQMLH 268 YDPNKRISAK278 AALAHPFFQD288 VTKPVPHL
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ILE10[A]
3.362
GLY11[A]
4.542
TYR15[A]
3.673
VAL18[A]
3.841
ALA31[A]
3.517
LYS33[A]
3.091
GLU51[A]
4.973
VAL64[A]
4.006
PHE80[A]
3.606
GLU81[A]
3.151
PHE82[A]
4.020
LEU83[A]
2.857
HIS84[A]
3.302
GLN85[A]
3.662
ASP86[A]
3.196
LYS89[A]
3.221
GLN131[A]
3.696
ASN132[A]
4.079
LEU134[A]
3.397
ALA144[A]
4.405
ASP145[A]
3.746
ILE10[C]
3.265
GLY11[C]
4.774
GLU12[C]
3.986
GLY13[C]
3.641
THR14[C]
4.932
VAL18[C]
3.837
ALA31[C]
3.670
LYS33[C]
3.044
GLU51[C]
4.935
VAL64[C]
4.012
PHE80[C]
3.694
GLU81[C]
3.058
PHE82[C]
3.921
LEU83[C]
2.834
HIS84[C]
3.482
GLN85[C]
3.749
ASP86[C]
3.084
LYS89[C]
3.327
GLN131[C]
3.633
ASN132[C]
4.135
LEU134[C]
3.602
ALA144[C]
4.544
ASP145[C]
3.497
|
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| PDB ID: 6GUH CDK2 in complex with AZD5438 | ||||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [1] |
| PDB Sequence |
EFMENFQKVE
8 KIGEGTYGVV18 YKARNKLTGE28 VVALKKIRLS46 TAIREISLLK56 ELNHPNIVKL 66 LDVIHTENKL76 YLVFEFLHQD86 LKKFMDASAL96 TGIPLPLIKS106 YLFQLLQGLA 116 FCHSHRVLHR126 DLKPQNLLIN136 TEGAIKLADF146 GLRTYTHEVV164 TLWYRAPEIL 174 LGCKYYSTAV184 DIWSLGCIFA194 EMVTRRALFP204 GDSEIDQLFR214 IFRTLGTPDE 224 VVWPGVTSMP234 DYKPSFPKWA244 RQDFSKVVPP254 LDEDGRSLLS264 QMLHYDPNKR 274 ISAKAALAHP284 FFQDVTKPVP294 HLRL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol. 2019 Jan 17;26(1):121-130.e5. | ||||
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