Target Binding Site Detail
Target General Information | Top | ||||
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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 | ||||
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Ligand Name | Lrrk2-IN-1 | Ligand Info | |||
Canonical SMILES | CN1CCN(CC1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C)OC | ||||
InChI | 1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34) | ||||
InChIKey | IWMCPJZTADUIFX-UHFFFAOYSA-N | ||||
PubChem Compound ID | 46843906 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 5OQ5 Structure of CHK1 8-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor | ||||||
Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [1] |
PDB Sequence |
VPFVEDWDLV
12 QTLGEGAYGE22 VQLAVNRVTE32 EAVAVKIVDM42 KRCPENIKKE55 ICILKMLNHE 65 NVIKFYGHRR75 EGNIQYLFME85 LASGGSLFDR95 IEPDIGMPEP105 DAQRFFHQLM 115 AGVVYLHGIG125 ITHRDIKPHN135 LLLDERDNLK145 IADFGLATVF155 RYNNRERLLN 165 KMCGTLPYVA175 PELLKRREFH185 AEPVDVWSCG195 IVLTAMLAGE205 LPWDQPSDSC 215 QEYSDWKEKK225 TYLNPWKKID235 SAPLALLHKI245 LVENPSARIT255 IPDIKKDRWY 265 NKPLK
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PDB ID: 5OQ6 Structure of CHK1 12-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor | ||||||
Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [1] |
PDB Sequence |
FVEDWDLVQT
14 LGEGSFGEVQ24 LAVNRVTEEA34 VAVKIVDNIK53 KEICILKMLN63 HENVIKFYGH 73 RREGNIQYLF83 MELASGGSLF93 DRIEPDIGMP103 EPDAQRFFHQ113 LMAGVVYLHG 123 IGITHRDIKP133 HNLLLDERDN143 LKIADYSLAT153 VFRYNNRERL163 LNKMCGTLPY 173 VAPELLKRRE183 FHAEPVDVWS193 CGIVLTAMLA203 GELPWDQPSD213 SCQEYSDWKE 223 KKTYLNPWKK233 IDSAPLALLH243 KILVENPSAR253 ITIPDIKKDR263 WYNKPLK |
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PDB ID: 5OOT Structure of CHK1 10-pt. mutant complex with aminopyrimido-benzodiazepinone LRRK2 inhibitor | ||||||
Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
PDB Sequence |
PFVEDWDLVQ
13 TLGEGAYGEV23 QLAVNRVTEE33 AVAVKIVDME50 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
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References | Top | ||||
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REF 1 | Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1). J Med Chem. 2017 Nov 9;60(21):8945-8962. |
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