Structure of PDB 5eak Chain B Binding Site BS01

Receptor Information
>5eak Chain B (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNYRLLKTIGKGNFAKVKLARHILTGKEVAVKIIDKTQLNSSSLQKLFRE
VRIMKVLNHPNIVKLFEVIETEKTLYLVMEYASGGEVFDYLVAHGRMKEK
EARAKFRQIVSAVQYCHQKFIVHRDLKAENLLLDADMNIKIADFGFCGSP
PYAAPELFQGKKYDGPEVDVWSLGVILYTLVSGSLPFDGQNLKELRERVL
RGKYRIPFYMSTDCENLLKKFLILNPSKRGTLEQIMKDRWMNVGHEDDEL
KPYVEPLPDYKDPRRTELMVSMGYTREEIQDSLVGQRYNEVMATYLLLGY
Ligand information
Ligand ID24R
InChIInChI=1S/C21H23N7OS/c1-27-10-15(8-24-27)14-7-23-20-16(9-25-28(20)11-14)13-6-19(30-12-13)21(29)26-18-5-3-2-4-17(18)22/h6-12,17-18H,2-5,22H2,1H3,(H,26,29)/t17-,18+/m1/s1
InChIKeyLYADGAGFYYXXIO-MSOLQXFVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cn1cc(cn1)c2cnc3c(cnn3c2)c4cc(sc4)C(=O)N[C@H]5CCCC[C@H]5N
ACDLabs 12.01O=C(c4scc(c3cnn2cc(c1cn(nc1)C)cnc23)c4)NC5CCCCC5N
OpenEye OEToolkits 1.7.2Cn1cc(cn1)c2cnc3c(cnn3c2)c4cc(sc4)C(=O)NC5CCCCC5N
CACTVS 3.370Cn1cc(cn1)c2cnc3n(c2)ncc3c4csc(c4)C(=O)N[CH]5CCCC[CH]5N
CACTVS 3.370Cn1cc(cn1)c2cnc3n(c2)ncc3c4csc(c4)C(=O)N[C@H]5CCCC[C@H]5N
FormulaC21 H23 N7 O S
NameN-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000144594645
PDB chain5eak Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5eak Optimization of microtubule affinity regulating kinase (MARK) inhibitors with improved physical properties.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I59 K61 V67 K82 M129 Y131 A132 G135 E179 L182 D193
Binding residue
(residue number reindexed from 1)		I9 K11 V17 K32 M79 Y81 A82 G85 E129 L132 D143
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D175 K177 E179 N180 D193 S212
Catalytic site (residue number reindexed from 1) D125 K127 E129 N130 D143 S149
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.26: [tau protein] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5eak, PDBe:5eak, PDBj:5eak
PDBsum5eak
PubMed27491711
UniProtQ7KZI7|MARK2_HUMAN Serine/threonine-protein kinase MARK2 (Gene Name=MARK2)

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