Structure of PDB 5kz7 Chain A Binding Site BS01

Receptor Information
>5kz7 Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHIGNYRLLKTIGKGNFAKVKLARHILTGKEVAVKIIDKTQLNSSSLQKL
FREVRIMKVLNHPNIVKLFEVIETEKTLYLVMEYASGGEVFDYLVAHGRM
KEKEARAKFRQIVSAVQYCHQKFIVHRDLKAENLLLDADMNIKIADFGSP
PYAAPELFQGKDGPEVDVWSLGVILYTLVSGSLPFDNLKELRERVLRGKY
RIPFYMSTDCENLLKKFLILNPSKRGTLEQIMKDRWMNVGHEDDELKPYV
EPLPDYKDPRRTELMVSMGYTREEIQDSLVGQRYNEVMATYLLLGY
Ligand information
Ligand ID6Z2
InChIInChI=1S/C21H20FN5O/c1-13(14-6-8-15(22)9-7-14)27-18-17(21(2,3)19(27)28)12-24-20(26-18)25-16-5-4-10-23-11-16/h4-13H,1-3H3,(H,24,25,26)/t13-/m0/s1
InChIKeyKWJOTUQSCIOUKF-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5C[C@@H](c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccnc4)C(C2=O)(C)C
OpenEye OEToolkits 2.0.5CC(c1ccc(cc1)F)N2c3c(cnc(n3)Nc4cccnc4)C(C2=O)(C)C
CACTVS 3.385C[C@H](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4
CACTVS 3.385C[CH](N1C(=O)C(C)(C)c2cnc(Nc3cccnc3)nc12)c4ccc(F)cc4
FormulaC21 H20 F N5 O
Name7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
ChEMBLCHEMBL3884179
DrugBank
ZINC
PDB chain5kz7 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kz7 Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		I59 V67 A80 K82 Y131 A132 G135 E136 L182
Binding residue
(residue number reindexed from 1)		I12 V20 A33 K35 Y84 A85 G88 E89 L135
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D175 K177 E179 N180 D193 S212
Catalytic site (residue number reindexed from 1) D128 K130 E132 N133 D146 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5kz7, PDBe:5kz7, PDBj:5kz7
PDBsum5kz7
PubMed27816515
UniProtQ7KZI7|MARK2_HUMAN Serine/threonine-protein kinase MARK2 (Gene Name=MARK2)

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