Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T01396 | Target Info | |||
| Target Name | HUMAN microtubule affinity regulating kinase 2 (MARK2) | ||||
| Synonyms | Par-1b; Par1b; PAR1 homolog b; PAR1 homolog; MAP/microtubule affinity-regulating kinase 2; EMK-1; ELKL motif kinase 1 | ||||
| Gene Name | MARK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: 7-[(1~{s})-1-(4-Fluorophenyl)ethyl]-5,5-Dimethyl-2-(Pyridin-3-Ylamino)pyrrolo[2,3-D]pyrimidin-6-One | Ligand Info | |||||
| Structure Description | Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one | PDB:5KZ7 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [1] |
| PDB Sequence |
PHIGNYRLLK
57 TIGKGNFAKV67 KLARHILTGK77 EVAVKIIDKT87 QLNSSSLQKL97 FREVRIMKVL 107 NHPNIVKLFE117 VIETEKTLYL127 VMEYASGGEV137 FDYLVAHGRM147 KEKEARAKFR 157 QIVSAVQYCH167 QKFIVHRDLK177 AENLLLDADM187 NIKIADFGSP213 PYAAPELFQG 223 KDGPEVDVWS235 LGVILYTLVS245 GSLPFDNLKE257 LRERVLRGKY267 RIPFYMSTDC 277 ENLLKKFLIL287 NPSKRGTLEQ297 IMKDRWMNVG307 HEDDELKPYV317 EPLPDYKDPR 327 RTELMVSMGY337 TREEIQDSLV347 GQRYNEVMAT357 YLLLGY
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| Ligand Name: 2-anilino-7-[(1S)-4-hydroxy-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one | Ligand Info | |||||
| Structure Description | Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo[2,3-d]pyrimidin-6-one | PDB:5KZ8 | ||||
| Method | X-ray diffraction | Resolution | 3.21 Å | Mutation | No | [1] |
| PDB Sequence |
PHIGNYRLLK
57 TIGKGNFAKV67 KLARHILTGK77 EVAVKIIDKT87 QLNSSSLQKL97 FREVRIMKVL 107 NHPNIVKLFE117 VIETEKTLYL127 VMEYASGGEV137 FDYLVAHGRM147 KEKEARAKFR 157 QIVSAVQYCH167 QKFIVHRDLK177 AENLLLDADM187 NIKIADFGCG211 SPPYAAPELF 221 QGKKYDGPEV231 DVWSLGVILY241 TLVSGSLPFD251 GQNLKELRER261 VLRGKYRIPF 271 YMSTDCENLL281 KKFLILNPSK291 RGTLEQIMKD301 RWMNVGHEDD311 ELKPYVEPLP 321 DYKDPRRTEL331 MVSMGYTREE341 IQDSLVGQRY351 NEVMATYLLL361 GY |
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| Ligand Name: n-[(1s,2r)-2-Aminocyclohexyl]-4-[6-(1-methyl-1h-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Optimization of Microtubule Affinity Regulating Kinase (MARK) Inhibitors with Improved Physical Properties | PDB:5EAK | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [2] |
| PDB Sequence |
QPHIGNYRLL
56 KTIGKGNFAK66 VKLARHILTG76 KEVAVKIIDK86 TQLNSSSLQK96 LFREVRIMKV 106 LNHPNIVKLF116 EVIETEKTLY126 LVMEYASGGE136 VFDYLVAHGR146 MKEKEARAKF 156 RQIVSAVQYC166 HQKFIVHRDL176 KAENLLLDAD186 MNIKIADFGF196 SFCGSPPYAA 217 PELFQGKKYD227 GPEVDVWSLG237 VILYTLVSGS247 LPFDGQNLKE257 LRERVLRGKY 267 RIPFYMSTDC277 ENLLKKFLIL287 NPSKRGTLEQ297 IMKDRWMNVG307 HEDDELKPYV 317 EPLPDYKDPR327 RTELMVSMGY337 TREEIQDSLV347 GQRYNEVMAT357 YLLLG |
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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 .24R or .24R2 or .24R3 or :324R;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:62 or .A:65 or .A:67 or .A:80 or .A:82 or .A:100 or .A:113 or .A:129 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:179 or .A:182 or .A:192 or .A:193 or .A:197; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ILE59
3.784
GLY60
3.542
LYS61
3.397
GLY62
3.795
ALA65
4.366
VAL67
3.550
ALA80
3.596
LYS82
2.925
GLU100
4.857
VAL113
4.659
MET129
3.611
GLU130
3.328
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors. Bioorg Med Chem Lett. 2017 Jan 1;27(1):114-120. | ||||
| REF 2 | Optimization of microtubule affinity regulating kinase (MARK) inhibitors with improved physical properties. Bioorg Med Chem Lett. 2016 Sep 1;26(17):4362-6. | ||||
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