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 | Adenine | Ligand Info | |||
| Canonical SMILES | C1=NC2=NC=NC(=C2N1)N | ||||
| InChI | 1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) | ||||
| InChIKey | GFFGJBXGBJISGV-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 190 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7BJE Crystal structure of CHK1-10pt-mutant complex with adenine | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVDMN51 IKKEICILKM61 LNHENVIKFY 71 GHRREGNIQY81 LFMELASGGS91 LFDRIEPDIG101 MPEPDAQRFF111 HQLMAGVVYL 121 HGIGITHRDI131 KPHNLLLDER141 DNLKIADYSL151 ATVFRYNNRE161 RLLNKMCGTL 171 PYVAPELLKR181 REFHAEPVDV191 WSCGIVLTAM201 LAGELPWDQP211 SDSCQEYSDW 221 KEKKTYLNPW231 KKIDSAPLAL241 LHKILVENPS251 ARITIPDIKK261 DRWYNKPLK |
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| PDB ID: 7BKN Crystal structure of CHK1 complex with adenine | ||||||
| Method | X-ray diffraction | Resolution | 2.74 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 |
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| 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. | ||||
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