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 | (5e)-5-(Quinolin-6-Ylmethylidene)-2-[(Thiophen-2-Ylmethyl)amino]-1,3-Thiazol-4(5h)-One | Ligand Info | |||
| Canonical SMILES | C1=CC2=C(C=CC(=C2)C=C3C(=O)NC(=NCC4=CC=CS4)S3)N=C1 | ||||
| InChI | 1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10+ | ||||
| InChIKey | XOLMRFUGOINFDQ-MHWRWJLKSA-N | ||||
| PubChem Compound ID | 135398497 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4EOI Thr 160 phosphorylated CDK2 K89D, Q131E - human cyclin A3 complex with the inhibitor RO3306 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
SMENFQKVEK
9 IGEGTYGVVY19 KARNKLTGEV29 VALKKIRLEG43 VPSTAIREIS53 LLKELNHPNI 63 VKLLDVIHTE73 NKLYLVFEFL83 HQDLKDFMDA93 SALTGIPLPL103 IKSYLFQLLQ 113 GLAFCHSHRV123 LHRDLKPENL133 LINTEGAIKL143 ADFGLARAFG153 VPVRTYHEVV 164 TLWYRAPEIL174 LGCKYYSTAV184 DIWSLGCIFA194 EMVTRRALFP204 GDSEIDQLFR 214 IFRTLGTPDE224 VVWPGVTSMP234 DYKPSFPKWA244 RQDFSKVVPP254 LDEDGRSLLS 264 QMLHYDPNKR274 ISAKAALAHP284 FFQDVTKPVP294 HLRL
|
|||||
|
|
||||||
| PDB ID: 4EOP Thr 160 phosphorylated CDK2 Q131E - human cyclin A3 complex with the inhibitor RO3306 | ||||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [1] |
| PDB Sequence |
PGSMENFQKV
7 EKIGEGTYGV17 VYKARNKLTG27 EVVALKKIRL37 DTEGVPSTAI49 REISLLKELN 59 HPNIVKLLDV69 IHTENKLYLV79 FEFLHQDLKK89 FMDASALTGI99 PLPLIKSYLF 109 QLLQGLAFCH119 SHRVLHRDLK129 PENLLINTEG139 AIKLADFGLA149 RAFGVPVRTY 159 HEVVTLWYRA170 PEILLGCKYY180 STAVDIWSLG190 CIFAEMVTRR200 ALFPGDSEID 210 QLFRIFRTLG220 TPDEVVWPGV230 TSMPDYKPSF240 PKWARQDFSK250 VVPPLDEDGR 260 SLLSQMLHYD270 PNKRISAKAA280 LAHPFFQDVT290 KPVPHLR
|
|||||
|
|
ILE10
3.723
GLY11
3.935
GLU12
3.540
GLY13
3.505
THR14
4.540
VAL18
3.771
ALA31
3.545
LYS33
3.455
VAL64
3.779
PHE80
3.848
GLU81
3.044
|
|||||
| PDB ID: 4EOL Thr 160 phosphorylated CDK2 H84S, Q85M, K89D - human cyclin A3 complex with the inhibitor RO3306 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
SMENFQKVEK
9 IGEGTYGVVY19 KARNKLTGEV29 VALKKIRLET41 EGVPSTAIRE51 ISLLKELNHP 61 NIVKLLDVIH71 TENKLYLVFE81 FLSMDLKDFM91 DASLTGIPLP102 LIKSYLFQLL 112 QGLAFCHSHR122 VLHRDLKPQN132 LLINTEGAIK142 LADFGLARAF152 GVPVRTYHEV 163 VTLWYRAPEI173 LLGCKYYSTA183 VDIWSLGCIF193 AEMVTRRALF203 PGDSEIDQLF 213 RIFRTLGTPD223 EVVWPGVTSM233 PDYKPSFPKW243 ARQDFSKVVP253 PLDEDGRSLL 263 SQMLHYDPNK273 RISAKAALAH283 PFFQDVTKPV293 PHLR
|
|||||
|
|
||||||
| PDB ID: 4EON Thr 160 phosphorylated CDK2 H84S, Q85M, Q131E - human cyclin A3 complex with the inhibitor RO3306 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSMENFQKVE
8 KIGEGTYGVV18 YKARNKLTGE28 VVALKKIRLD38 TETEGVPSTA48 IREISLLKEL 58 NHPNIVKLLD68 VIHTENKLYL78 VFEFLSMDLK88 KFMDASALTG98 IPLPLIKSYL 108 FQLLQGLAFC118 HSHRVLHRDL128 KPENLLINTE138 GAIKLADFGL148 ARAFGVPVRT 158 YHEVVTLWYR169 APEILLGCKY179 YSTAVDIWSL189 GCIFAEMVTR199 RALFPGDSEI 209 DQLFRIFRTL219 GTPDEVVWPG229 VTSMPDYKPS239 FPKWARQDFS249 KVVPPLDEDG 259 RSLLSQMLHY269 DPNKRISAKA279 ALAHPFFQDV289 TKPVPHLRL
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1RO or .1RO2 or .1RO3 or :31RO;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:18 or .A:31 or .A:33 or .A:64 or .A:80 or .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:131 or .A:132 or .A:134 or .A:144 or .A:145; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 4EOS Thr 160 phosphorylated CDK2 WT - human cyclin A3 complex with the inhibitor RO3306 | ||||||
| Method | X-ray diffraction | Resolution | 2.57 Å | Mutation | No | [1] |
| PDB Sequence |
PGSMENFQKV
7 EKIGEGTYGV17 VYKARNKLTG27 EVVALKKIRL37 DEGVPSTAIR50 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 PVPHLR
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .1RO or .1RO2 or .1RO3 or :31RO;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:18 or .A:31 or .A:33 or .A:64 or .A:80 or .A:81 or .A:82 or .A:83 or .A:84 or .A:85 or .A:86 or .A:131 or .A:132 or .A:134 or .A:144 or .A:145; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | An integrated chemical biology approach provides insight into Cdk2 functional redundancy and inhibitor sensitivity. Chem Biol. 2012 Aug 24;19(8):1028-40. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.