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 | 3-Sulfinoalanine | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)S(=O)O | ||||
| InChI | 1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 | ||||
| InChIKey | ADVPTQAUNPRNPO-REOHCLBHSA-N | ||||
| PubChem Compound ID | 1549098 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2R3I Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRVPST47 AIREISLLKE57 LNHPNIVKLL 67 DVIHTENKLY77 LVFEFLHQDL87 KKFMDASALT97 GIPLPLIKSY107 LFQLLQGLAF 117 CHSHRVLHRD127 LKPQNLLINT137 EGAIKLADFG147 LARAFGVPVR157 TYTHEVVTLW 167 YRAPEILLGK178 YYSTAVDIWS188 LGCIFAEMVT198 RRALFPGDSE208 IDQLFRIFRT 218 LGTPDEVVWP228 GVTSMPDYKP238 SFPKWARQDF248 SKVVPPLDED258 GRSLLSQMLH 268 YDPNKRISAK278 AALAHPFFQD288 VTKPVPHLRL298
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| PDB ID: 1GZ8 HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR 2-Amino-6-(3'-methyl-2'-oxo)butoxypurine | ||||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [2] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRVPST47 AIREISLLKE57 LNHPNIVKLL 67 DVIHTENKLY77 LVFEFLHQDL87 KKFMDASALT97 GIPLPLIKSY107 LFQLLQGLAF 117 CHSHRVLHRD127 LKPQNLLINT137 EGAIKLADFG147 LARAFGVPVR157 TYTHEVVTLW 167 YRAPEILLGK178 YYSTAVDIWS188 LGCIFAEMVT198 RRALFPGDSE208 IDQLFRIFRT 218 LGTPDEVVWP228 GVTSMPDYKP238 SFPKWARQDF248 SKVVPPLDED258 GRSLLSQMLH 268 YDPNKRISAK278 AALAHPFFQD288 VTKPVPHLRL298
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| PDB ID: 2R3Q Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRSTAI49 REISLLKELN59 HPNIVKLLDV 69 IHTENKLYLV79 FEFLHQDLKK89 FMDASALTGI99 PLPLIKSYLF109 QLLQGLAFCH 119 SHRVLHRDLK129 PQNLLINTEG139 AIKLADFGLA149 RAFGVPVRTY159 THEVVTLWYR 169 APEILLGKYY180 STAVDIWSLG190 CIFAEMVTRR200 ALFPGDSEID210 QLFRIFRTLG 220 TPDEVVWPGV230 TSMPDYKPSF240 PKWARQDFSK250 VVPPLDEDGR260 SLLSQMLHYD 270 PNKRISAKAA280 LAHPFFQDVT290 KPVPHLRL
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| PDB ID: 2R3N Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRVPST47 AIREISLLKE57 LNHPNIVKLL 67 DVIHTENKLY77 LVFEFLHQDL87 KKFMDASALT97 GIPLPLIKSY107 LFQLLQGLAF 117 CHSHRVLHRD127 LKPQNLLINT137 EGAIKLADFG147 LAVVTLWYRA170 PEILLGKYYS 181 TAVDIWSLGC191 IFAEMVTRRA201 LFPGDSEIDQ211 LFRIFRTLGT221 PDEVVWPGVT 231 SMPDYKPSFP241 KWARQDFSKV251 VPPLDEDGRS261 LLSQMLHYDP271 NKRISAKAAL 281 AHPFFQDVTK291 PVPHLRL
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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 .CSD or .CSD2 or .CSD3 or :3CSD;style chemicals stick;color identity;select .A:172 or .A:173 or .A:175 or .A:176 or .A:178 or .A:179 or .A:180 or .A:233 or .A:234 or .A:271; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2R3J Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRVPST47 AIREISLLKE57 LNHPNIVKLL 67 DVIHTENKLY77 LVFEFLHQDL87 KKFMDASALT97 GIPLPLIKSY107 LFQLLQGLAF 117 CHSHRVLHRD127 LKPQNLLINT137 EGAIKLADFG147 LARAHEVVTL166 WYRAPEILLG 176 KYYSTAVDIW187 SLGCIFAEMV197 TRRALFPGDS207 EIDQLFRIFR217 TLGTPDEVVW 227 PGVTSMPDYK237 PSFPKWARQD247 FSKVVPPLDE257 DGRSLLSQML267 HYDPNKRISA 277 KAALAHPFFQ287 DVTKPVPHLR297 L
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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 .CSD or .CSD2 or .CSD3 or :3CSD;style chemicals stick;color identity;select .A:172 or .A:173 or .A:175 or .A:176 or .A:178 or .A:179 or .A:180 or .A:233 or .A:234 or .A:271; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2R3L Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRVPST47 AIREISLLKE57 LNHPNIVKLL 67 DVIHTENKLY77 LVFEFLHQDL87 KKFMDASALT97 GIPLPLIKSY107 LFQLLQGLAF 117 CHSHRVLHRD127 LKPQNLLINT137 EGAIKLADFG147 LARVTLWYRA170 PEILLGKYYS 181 TAVDIWSLGC191 IFAEMVTRRA201 LFPGDSEIDQ211 LFRIFRTLGT221 PDEVVWPGVT 231 SMPDYKPSFP241 KWARQDFSKV251 VPPLDEDGRS261 LLSQMLHYDP271 NKRISAKAAL 281 AHPFFQDVTK291 PVPHLRL
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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 .CSD or .CSD2 or .CSD3 or :3CSD;style chemicals stick;color identity;select .A:172 or .A:173 or .A:175 or .A:176 or .A:178 or .A:179 or .A:180 or .A:233 or .A:234 or .A:271; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2R3P Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRVPST47 AIREISLLKE57 LNHPNIVKLL 67 DVIHTENKLY77 LVFEFLHQDL87 KKFMDASALT97 GIPLPLIKSY107 LFQLLQGLAF 117 CHSHRVLHRD127 LKPQNLLINT137 EGAIKLADFG147 LARAFGVPVR157 TYTHEVVTLW 167 YRAPEILLGK178 YYSTAVDIWS188 LGCIFAEMVT198 RRALFPGDSE208 IDQLFRIFRT 218 LGTPDEVVWP228 GVTSMPDYKP238 SFPKWARQDF248 SKVVPPLDED258 GRSLLSQMLH 268 YDPNKRISAK278 AALAHPFFQD288 VTKPVPHLRL298
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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 .CSD or .CSD2 or .CSD3 or :3CSD;style chemicals stick;color identity;select .A:172 or .A:173 or .A:175 or .A:176 or .A:178 or .A:179 or .A:180 or .A:233 or .A:234 or .A:271; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2R3K Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRVPST47 AIREISLLKE57 LNHPNIVKLL 67 DVIHTENKLY77 LVFEFLHQDL87 KKFMDASALT97 GIPLPLIKSY107 LFQLLQGLAF 117 CHSHRVLHRD127 LKPQNLLINT137 EGAIKLADFG147 LARAEVVTLW167 YRAPEILLGK 178 YYSTAVDIWS188 LGCIFAEMVT198 RRALFPGDSE208 IDQLFRIFRT218 LGTPDEVVWP 228 GVTSMPDYKP238 SFPKWARQDF248 SKVVPPLDED258 GRSLLSQMLH268 YDPNKRISAK 278 AALAHPFFQD288 VTKPVPHLRL298
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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 .CSD or .CSD2 or .CSD3 or :3CSD;style chemicals stick;color identity;select .A:172 or .A:173 or .A:175 or .A:176 or .A:178 or .A:179 or .A:180 or .A:233 or .A:234 or .A:271; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2R3M Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRVPST47 AIREISLLKE57 LNHPNIVKLL 67 DVIHTENKLY77 LVFEFLHQDL87 KKFMDASALT97 GIPLPLIKSY107 LFQLLQGLAF 117 CHSHRVLHRD127 LKPQNLLINT137 EGAIKLADFG147 LARAHEVVTL166 WYRAPEILLG 176 KYYSTAVDIW187 SLGCIFAEMV197 TRRALFPGDS207 EIDQLFRIFR217 TLGTPDEVVW 227 PGVTSMPDYK237 PSFPKWARQD247 FSKVVPPLDE257 DGRSLLSQML267 HYDPNKRISA 277 KAALAHPFFQ287 DVTKPVPHLR297 L
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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 .CSD or .CSD2 or .CSD3 or :3CSD;style chemicals stick;color identity;select .A:172 or .A:173 or .A:175 or .A:176 or .A:178 or .A:179 or .A:180 or .A:233 or .A:234 or .A:271; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2R3O Crystal Structure of Cyclin-Dependent Kinase 2 with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [1] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRVPST47 AIREISLLKE57 LNHPNIVKLL 67 DVIHTENKLY77 LVFEFLHQDL87 KKFMDASALT97 GIPLPLIKSY107 LFQLLQGLAF 117 CHSHRVLHRD127 LKPQNLLINT137 EGAIKLADFG147 LARAFGVPVR157 TYTHEVVTLW 167 YRAPEILLGK178 YYSTAVDIWS188 LGCIFAEMVT198 RRALFPGDSE208 IDQLFRIFRT 218 LGTPDEVVWP228 GVTSMPDYKP238 SFPKWARQDF248 SKVVPPLDED258 GRSLLSQMLH 268 YDPNKRISAK278 AALAHPFFQD288 VTKPVPHLRL298
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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 .CSD or .CSD2 or .CSD3 or :3CSD;style chemicals stick;color identity;select .A:172 or .A:173 or .A:175 or .A:176 or .A:178 or .A:179 or .A:180 or .A:233 or .A:234 or .A:271; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4NJ3 Modulating the interaction between CDK2 and Cyclin A with a Quinoline-based inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [3] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRLDPS46 TAIREISLLK56 ELNHPNIVKL 66 LDVIHTENKL76 YLVFEFLHQD86 LKKFMDASAL96 TGIPLPLIKS106 YLFQLLQGLA 116 FCHSHRVLHR126 DLKPQNLLIN136 TEGAIKLADF146 GLAREVVTLW167 YRAPEILLGK 178 YYSTAVDIWS188 LGCIFAEMVT198 RRALFPGDSE208 IDQLFRIFRT218 LGTPDEVVWP 228 GVTSMPDYKP238 SFPKWARQDF248 SKVVPPLDED258 GRSLLSQMLH268 YDPNKRISAK 278 AALAHPFFQD288 VTKPVPHLRL298
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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 .CSD or .CSD2 or .CSD3 or :3CSD;style chemicals stick;color identity;select .A:172 or .A:173 or .A:175 or .A:176 or .A:178 or .A:179 or .A:180 or .A:233 or .A:234; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1W8C CO-CRYSTAL STRUCTURE OF 6-CYCLOHEXYLMETHOXY-8-ISOPROPYL-9H-PURIN-2- YLAMINE AND MONOMERIC CDK2 | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [4] |
| PDB Sequence |
MENFQKVEKI
10 GEGTYGVVYK20 ARNKLTGEVV30 ALKKIRVPST47 AIREISLLKE57 LNHPNIVKLL 67 DVIHTENKLY77 LVFEFLHQDL87 KKFMDASALT97 GIPLPLIKSY107 LFQLLQGLAF 117 CHSHRVLHRD127 LKPQNLLINT137 EGAIKLADFG147 LARAFGVPVR157 TYTHEVVTLW 167 YRAPEILLGK178 YYSTAVDIWS188 LGCIFAEMVT198 RRALFPGDSE208 IDQLFRIFRT 218 LGTPDEVVWP228 GVTSMPDYKP238 SFPKWARQDF248 SKVVPPLDED258 GRSLLSQMLH 268 YDPNKRISAK278 AALAHPFFQD288 VTKPVPHLRL298
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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 .CSD or .CSD2 or .CSD3 or :3CSD;style chemicals stick;color identity;select .A:172 or .A:173 or .A:175 or .A:176 or .A:178 or .A:179 or .A:180 or .A:181 or .A:233 or .A:234; 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-guided discovery of cyclin-dependent kinase inhibitors. Biopolymers. 2008 May;89(5):372-9. | ||||
| REF 2 | Probing the ATP ribose-binding domain of cyclin-dependent kinases 1 and 2 with O(6)-substituted guanine derivatives. J Med Chem. 2002 Aug 1;45(16):3381-93. | ||||
| REF 3 | Modulating the interaction between CDK2 and cyclin A with a quinoline-based inhibitor. Bioorg Med Chem Lett. 2014 Jan 1;24(1):199-203. | ||||
| REF 4 | 8-Substituted O(6)-cyclohexylmethylguanine CDK2 inhibitors: using structure-based inhibitor design to optimize an alternative binding mode. J Med Chem. 2014 Jan 9;57(1):56-70. | ||||
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