Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T82262 | Target Info | |||
| Target Name | Calmodulin-dependent kinase II (CAMKK2) | ||||
| Synonyms | KIAA0787; Calcium/calmodulin-dependent protein kinase kinase beta; Calcium/calmodulin-dependent protein kinase kinase 2; CaMKK beta; CaMKK 2; CaM-kinase kinase beta; CaM-kinase kinase 2; CaM-KK beta; CaM-KK 2; CAMKKB | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | CAMKK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | S-(Dimethylarsenic)Cysteine | Ligand Info | |||
| Canonical SMILES | C[As](C)SCC(C(=O)O)N | ||||
| InChI | 1S/C5H12AsNO2S/c1-6(2)10-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m0/s1 | ||||
| InChIKey | UKLXSOVDMSQHMM-BYPYZUCNSA-N | ||||
| PubChem Compound ID | 17753880 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5YV8 Structure of CaMKK2 in complex with CKI-002 | ||||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [1] |
| PDB Sequence |
VQLNQYTLKD
169 EIGKGSYGVV179 KLAYNENDNT189 YYAMKVLSKK199 PIEQVYQEIA238 ILKKLDHPNV 248 VKLVEVLDDP258 NEDHLYMVFE268 LVNQGPVMEV278 PTLKPLSEDQ288 ARFYFQDLIK 298 GIEYLHYQKI308 IHRDIKPSNL318 LVGEDGHIKI328 ADFGVSNEFK338 GSDALLSNTV 348 GTPAFMAPES358 LSETRKIFSG368 KALDVWAMGV378 TLYCFVFGQC388 PFMDERIMLH 399 SKIKSQALEF409 PDQPDIAEDL419 KDLITRMLDK429 NPESRIVVPE439 IKLHPWVTR |
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| PDB ID: 5YVB Structure of CaMKK2 in complex with CKI-011 | ||||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [1] |
| PDB Sequence |
VQLNQYTLKD
169 EIGKGSYGVV179 KLAYNENDNT189 YYAMKVLSKK199 PIEQVYQEIA238 ILKKLDHPNV 248 VKLVEVLDDP258 NEDHLYMVFE268 LVNQGPVMEV278 PTLKPLSEDQ288 ARFYFQDLIK 298 GIEYLHYQKI308 IHRDIKPSNL318 LVGEDGHIKI328 ADFGVSNEFK338 GSDALLSNTV 348 GTPAFMAPES358 LSETRKIFSG368 KALDVWAMGV378 TLYCFVFGQC388 PFMDERIMLH 399 SKIKSQALEF409 PDQPDIAEDL419 KDLITRMLDK429 NPESRIVVPE439 IKLHPWVTR |
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| PDB ID: 5YVC Structure of CaMKK2 in complex with CKI-012 | ||||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | No | [1] |
| PDB Sequence |
VQLNQYTLKD
169 EIGKGSYGVV179 KLAYNENDNT189 YYAMKVLSKK199 PIEQVYQEIA238 ILKKLDHPNV 248 VKLVEVLDDP258 NEDHLYMVFE268 LVNQGPVMEV278 PTLKPLSEDQ288 ARFYFQDLIK 298 GIEYLHYQKI308 IHRDIKPSNL318 LVGEDGHIKI328 ADFGVSNEFK338 GSDALLSNTV 348 GTPAFMAPES358 LSETRKIFSG368 KALDVWAMGV378 TLYCFVFGQC388 PFMDERIMLH 399 SKIKSQALEF409 PDQPDIAEDL419 KDLITRMLDK429 NPESRIVVPE439 IKLHPWVTR |
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| PDB ID: 5YV9 Structure of CaMKK2 in complex with CKI-009 | ||||||
| Method | X-ray diffraction | Resolution | 2.53 Å | Mutation | No | [1] |
| PDB Sequence |
VQLNQYTLKD
169 EIGKGSYGVV179 KLAYNENDNT189 YYAMKVLSKK199 PIEQVYQEIA238 ILKKLDHPNV 248 VKLVEVLDDP258 NEDHLYMVFE268 LVNQGPVMEV278 PTLKPLSEDQ288 ARFYFQDLIK 298 GIEYLHYQKI308 IHRDIKPSNL318 LVGEDGHIKI328 ADFGVSNEFK338 GSDALLSNTV 348 GTPAFMAPES358 LSETRKIFSG368 KALDVWAMGV378 TLYCFVFGQC388 PFMDERIMLH 399 SKIKSQALEF409 PDQPDIAEDL419 KDLITRMLDK429 NPESRIVVPE439 IKLHPWVTR |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CAS or .CAS2 or .CAS3 or :3CAS;style chemicals stick;color identity;select .A:392 or .A:394 or .A:395 or .A:396 or .A:398 or .A:399 or .A:400 or .A:401; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 5YVA Structure of CaMKK2 in complex with CKI-010 | ||||||
| Method | X-ray diffraction | Resolution | 2.57 Å | Mutation | No | [1] |
| PDB Sequence |
VQLNQYTLKD
169 EIGKGSYGVV179 KLAYNENDNT189 YYAMKVLSKK199 PIEQVYQEIA238 ILKKLDHPNV 248 VKLVEVLDDP258 NEDHLYMVFE268 LVNQGPVMEV278 PTLKPLSEDQ288 ARFYFQDLIK 298 GIEYLHYQKI308 IHRDIKPSNL318 LVGEDGHIKI328 ADFGVSNEFK338 GSDALLSNTV 348 GTPAFMAPES358 LSETRKIFSG368 KALDVWAMGV378 TLYCFVFGQC388 PFMDERIMLH 399 SKIKSQALEF409 PDQPDIAEDL419 KDLITRMLDK429 NPESRIVVPE439 IKLHPWVTR |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CAS or .CAS2 or .CAS3 or :3CAS;style chemicals stick;color identity;select .A:392 or .A:394 or .A:395 or .A:396 or .A:398 or .A:399 or .A:400 or .A:401 or .A:402; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method. J Mol Graph Model. 2020 Sep;99:107599. | ||||
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