Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T74839 | Target Info | |||
| Target Name | Cyclin-dependent kinase 13 (CDK13) | ||||
| Synonyms | CDC2-related protein kinase 5; Cell division cycle 2-like protein kinase 5; Cell division protein kinase 13; hCDK13; Cholinesterase-related cell division controller | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | CDK13 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Phosphonothreonine | Ligand Info | |||
| Canonical SMILES | CC(C(C(=O)O)N)OP(=O)(O)O | ||||
| InChI | 1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 | ||||
| InChIKey | USRGIUJOYOXOQJ-GBXIJSLDSA-N | ||||
| PubChem Compound ID | 3246323 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5EFQ Crystal structure of human Cdk13/Cyclin K in complex with ADP-aluminum fluoride | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
IDWGKRCVDK
704 FDIIGIIGEG714 TYGQVYKARD724 KDTGEMVALK734 KVRLDNEKEG744 FPITAIREIK 754 ILRQLTHQSI764 INMKEIVTDK774 EGAFYLVFEY793 MDHDLMGLLE803 SGLVHFNENH 813 IKSFMRQLME823 GLDYCHKKNF833 LHRDIKCSNI843 LLNNRGQIKL853 ADFGLARLYS 863 SEESRPYNKV874 ITLWYRPPEL884 LLGEERYTPA894 IDVWSCGCIL904 GELFTKKPIF 914 QANQELAQLE924 LISRICGSPC934 PAVWPDVIKL944 PYFNTMKPKK954 QYRRKLREEF 964 VFIPAAALDL974 FDYMLALDPS984 KRCTAEQALQ994 CEFLRDVEPS1004 KMPPPDLPLW 1014 QDCHELWSKK1024 R
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| PDB ID: 7NXJ Crystal structure of human Cdk13/Cyclin K in complex with the inhibitor THZ531 | ||||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | No | [2] |
| PDB Sequence |
IDWGKRCVDK
704 FDIIGIIGEG714 TYGQVYKARD724 KDTGEMVALK734 KVRLDNEKEG744 FPITAIREIK 754 ILRQLTHQSI764 INMKEIVTDK774 EDKKDKGAFY788 LVFEYMDHDL798 MGLLESGLVH 808 FNENHIKSFM818 RQLMEGLDYC828 HKKNFLHRDI838 KCSNILLNNR848 GQIKLADFGL 858 ARLYSSEESR868 PYNKVITLWY879 RPPELLLGEE889 RYTPAIDVWS899 CGCILGELFT 909 KKPIFQANQE919 LAQLELISRI929 CGSPCPAVWP939 DVIKLPYFNT949 MKPKKQYRRK 959 LREEFVFIPA969 AALDLFDYML979 ALDPSKRCTA989 EQALQCEFLR999 DVEPSKMPPP 1009 DLPLWQDCHE1019 LWSK
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural and Functional Analysis of the Cdk13/Cyclin K Complex. Cell Rep. 2016 Jan 12;14(2):320-31. | ||||
| REF 2 | Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma. Eur J Med Chem. 2021 Oct 5;221:113481. | ||||
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