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 | 1-anilinonaphthalene-8-sulfonic acid | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O | ||||
| InChI | 1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20) | ||||
| InChIKey | FWEOQOXTVHGIFQ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 1369 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3PXZ CDK2 ternary complex with JWS648 and ANS | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
SPEFMENFQK
6 VEKIGEGTYG16 VVYKARNKLT26 GEVVALKKIR36 LDTETEGVPS46 TAIREISLLK 56 ELNHPNIVKL66 LDVIHTENKL76 YLVFEFLHQD86 LKKFMDASAL96 TGIPLPLIKS 106 YLFQLLQGLA116 FCHSHRVLHR126 DLKPQNLLIN136 TEGAIKLADF146 GLARAFGVPV 156 RTYTHEVVTL166 WYRAPEILLG176 CKYYSTAVDI186 WSLGCIFAEM196 VTRRALFPGD 206 SEIDQLFRIF216 RTLGTPDEVV226 WPGVTSMPDY236 KPSFPKWARQ246 DFSKVVPPLD 256 EDGRSLLSQM266 LHYDPNKRIS276 AKAALAHPFF286 QDVTKPVPHL296 RL |
|||||
|
|
TYR15
3.444
LYS33
3.010
ILE35
3.568
LEU37
3.573
VAL44
4.293
ILE49
4.891
ILE52
3.597
LEU55
3.467
LYS56
2.625
ILE63
4.281
VAL64
3.506
LEU66
3.829
|
|||||
| PDB ID: 3PXF CDK2 in complex with two molecules of 8-anilino-1-naphthalene sulfonate | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
SPEFMENFQK
6 VEKIGEGTYG16 VVYKARNKLT26 GEVVALKKIR36 LDTETEGVPS46 TAIREISLLK 56 ELNHPNIVKL66 LDVIHTENKL76 YLVFEFLHQD86 LKKFMDASAL96 TGIPLPLIKS 106 YLFQLLQGLA116 FCHSHRVLHR126 DLKPQNLLIN136 TEGAIKLADF146 GLARAFGVPV 156 RTYTHEVVTL166 WYRAPEILLG176 CKYYSTAVDI186 WSLGCIFAEM196 VTRRALFPGD 206 SEIDQLFRIF216 RTLGTPDEVV226 WPGVTSMPDY236 KPSFPKWARQ246 DFSKVVPPLD 256 EDGRSLLSQM266 LHYDPNKRIS276 AKAALAHPFF286 QDVTKPVPHL296 RL |
|||||
|
|
TYR15
3.492
LYS33
3.097
ILE35
3.542
LEU37
3.577
VAL44
4.319
ILE49
4.654
ILE52
3.688
LEU55
3.461
LYS56
2.687
ILE63
4.305
VAL64
3.458
LEU66
3.870
|
|||||
| PDB ID: 3PXQ CDK2 in complex with 3 molecules of 8-anilino-1-naphthalene sulfonate | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
SPEFMENFQK
6 VEKIGEGTYG16 VVYKARNKLT26 GEVVALKKIR36 TEGVPSTAIR50 EISLLKELNH 60 PNIVKLLDVI70 HTENKLYLVF80 EFLHQDLKKF90 MDASALTGIP100 LPLIKSYLFQ 110 LLQGLAFCHS120 HRVLHRDLKP130 QNLLINTEGA140 IKLADFGLAR150 AFGVPVRTYT 160 HEVVTLWYRA170 PEILLGCKYY180 STAVDIWSLG190 CIFAEMVTRR200 ALFPGDSEID 210 QLFRIFRTLG220 TPDEVVWPGV230 TSMPDYKPSF240 PKWARQDFSK250 VVPPLDEDGR 260 SLLSQMLHYD270 PNKRISAKAA280 LAHPFFQDVT290 KPVPHLRL
|
|||||
|
|
ILE10
3.424
GLY11
3.464
GLU12
3.196
GLY13
3.336
TYR15
4.172
GLY16
4.737
VAL18
3.305
ALA31
3.263
LYS33
2.562
ILE35
3.740
VAL44
4.737
ILE52
3.552
LEU55
3.408
LYS56
3.179
ILE63
4.265
VAL64
3.444
LEU66
3.708
|
|||||
| PDB ID: 3PY1 CDK2 ternary complex with SU9516 and ANS | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [1] |
| PDB Sequence |
SPEFMENFQK
6 VEKIGEGTYG16 VVYKARNKLT26 GEVVALKKIR36 LDTETEGVPS46 TAIREISLLK 56 ELNHPNIVKL66 LDVIHTENKL76 YLVFEFLHQD86 LKKFMDASAL96 TGIPLPLIKS 106 YLFQLLQGLA116 FCHSHRVLHR126 DLKPQNLLIN136 TEGAIKLADF146 GLARAFGVPV 156 RTYTHEVVTL166 WYRAPEILLG176 CKYYSTAVDI186 WSLGCIFAEM196 VTRRALFPGD 206 SEIDQLFRIF216 RTLGTPDEVV226 WPGVTSMPDY236 KPSFPKWARQ246 DFSKVVPPLD 256 EDGRSLLSQM266 LHYDPNKRIS276 AKAALAHPFF286 QDVTKPVPHL296 RL |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2AN or .2AN2 or .2AN3 or :32AN;style chemicals stick;color identity;select .A:15 or .A:33 or .A:35 or .A:37 or .A:44 or .A:49 or .A:52 or .A:55 or .A:56 or .A:63 or .A:64 or .A:66 or .A:69 or .A:71 or .A:76 or .A:78 or .A:80 or .A:144 or .A:145 or .A:146 or .A:148 or .A:152; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR15
3.465
LYS33
2.616
ILE35
3.408
LEU37
3.954
VAL44
3.998
ILE49
3.682
ILE52
3.550
LEU55
3.546
LYS56
3.043
ILE63
4.453
VAL64
3.314
|
|||||
| PDB ID: 4EZ7 CDK2 in complex with staurosporine and 2 molecules of 8-anilino-1-naphthalene sulfonic acid | ||||||
| Method | X-ray diffraction | Resolution | 2.49 Å | Mutation | No | [2] |
| PDB Sequence |
SPEFMENFQK
6 VEKIGEGTYG16 VVYKARNKLT26 GEVVALKKIR36 LDTETEGVPS46 TAIREISLLK 56 ELNHPNIVKL66 LDVIHTENKL76 YLVFEFLHQD86 LKKFMDASAL96 TGIPLPLIKS 106 YLFQLLQGLA116 FCHSHRVLHR126 DLKPQNLLIN136 TEGAIKLADF146 GLARAFGVPV 156 RTYTHEVVTL166 WYRAPEILLG176 CKYYSTAVDI186 WSLGCIFAEM196 VTRRALFPGD 206 SEIDQLFRIF216 RTLGTPDEVV226 WPGVTSMPDY236 KPSFPKWARQ246 DFSKVVPPLD 256 EDGRSLLSQM266 LHYDPNKRIS276 AKAALAHPFF286 QDVTKPVPHL296 RL |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2AN or .2AN2 or .2AN3 or :32AN;style chemicals stick;color identity;select .A:15 or .A:33 or .A:35 or .A:37 or .A:49 or .A:52 or .A:55 or .A:56 or .A:63 or .A:64 or .A:66 or .A:69 or .A:71 or .A:76 or .A:78 or .A:80 or .A:144 or .A:145 or .A:146 or .A:148 or .A:154 or .A:156; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR15
3.884
LYS33
3.054
ILE35
3.596
LEU37
3.911
ILE49
4.019
ILE52
3.460
LEU55
3.504
LYS56
2.373
ILE63
4.498
VAL64
3.673
LEU66
3.758
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of a potential allosteric ligand binding site in CDK2. ACS Chem Biol. 2011 May 20;6(5):492-501. | ||||
| REF 2 | A novel approach to the discovery of small-molecule ligands of CDK2. Chembiochem. 2012 Sep 24;13(14):2128-36. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.