Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T62449 | Target Info | |||
| Target Name | Checkpoint kinase-1 (CHK1) | ||||
| Synonyms | Serine/threonine-protein kinase Chk1; Chk1; Cell cycle checkpoint kinase; CHK1 checkpoint homolog | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CHEK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 1H-Pyrazolo[3,4-d]pyrimidin-4-amine | Ligand Info | |||
| Canonical SMILES | C1=NNC2=NC=NC(=C21)N | ||||
| InChI | 1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10) | ||||
| InChIKey | LHCPRYRLDOSKHK-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 75420 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7BJJ Crystal structure of CHK1-10pt-mutant complex with compound 9 | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 NIKKEICILK60 MLNHENVIKF 70 YGHRREGNIQ80 YLFMELASGG90 SLFDRIEPDI100 GMPEPDAQRF110 FHQLMAGVVY 120 LHGIGITHRD130 IKPHNLLLDE140 RDNLKIADYS150 LATVFRYNNR160 ERLLNKMCGT 170 LPYVAPELLK180 RREFHAEPVD190 VWSCGIVLTA200 MLAGELPWDQ210 PSDSCQEYSD 220 WKEKKTYLNP230 WKKIDSAPLA240 LLHKILVENP250 SARITIPDIK260 KDRWYNKPLK 270
|
|||||
|
|
||||||
| PDB ID: 7BKO Crystal structure of CHK1 complex with compound 9 | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
EDWDLVQTLG
16 EGAYGEVQLA26 VNRVTEEAVA36 VKIVDMKRNI52 KKEICINKML62 NHENVVKFYG 72 HRREGNIQYL82 FLEYCSGGEL92 FDRIEPDIGM102 PEPDAQRFFH112 QLMAGVVYLH 122 GIGITHRDIK132 PENLLLDERD142 NLKISDFGLA152 TVFRYNNRER162 LLNKMCGTLP 172 YVAPELLKRR182 EFHAEPVDVW192 SCGIVLTAML202 AGELPWDQPS212 DSCQEYSDWK 222 EKKTYLNPWK232 KIDSAPLALL242 HKILVENPSA252 RITIPDIKKD262 RWYNKPLKK |
|||||
|
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Design and Synthesis of Pyrrolo[2,3-d]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J Med Chem. 2021 Jul 22;64(14):10312-10332. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.