Structure of PDB 6hkn Chain A Binding Site BS01

Receptor Information
>6hkn Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYEIIETIAYGVVSSARRQQVAIKKIPNAFDVVTNAKRTLRELKILKHFK
HDNIIAIKDILRPTVPYGEFKSVYVVLDLMESDLHQIIHSSQPLTLEHVR
YFLYQLLRGLKYMHSAQVIHRDLKPSNLLVNENCELKIGDFGMARGLCTS
PAEHQYFMTEYVATRWYRAPELMLSLHEYTQAIDLWSVGCIFGEMLARRQ
LFPGKNYVHQLQLIMMVLGTPSPAVIQAVGAERVRAYIQSLPPRQPVPWE
TVYPGADRQALSLLGRMLRFEPSARISAAAALRHPFLAKYHDPDDEPDCA
PPFDFAFDREALTRERIKEAIVAEIEDFHARRE
Ligand information
Ligand IDG9E
InChIInChI=1S/C22H21F3N4O3/c1-31-14-2-5-17-19(11-14)27-12-28-20(17)13-6-8-29(9-7-13)21(30)16-4-3-15(10-18(16)26)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3
InChIKeyUCMVZMXGBOBQEZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4N)OC(F)(F)F
FormulaC22 H21 F3 N4 O3
Name[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
ChEMBLCHEMBL4469661
DrugBank
ZINC
PDB chain6hkn Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hkn Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		I61 Y66 A82 K84 I86 E102 L103 L106 L137 D138 M140 L189 D200
Binding residue
(residue number reindexed from 1)		I8 Y10 A22 K24 I26 E42 L43 L46 L77 D78 M80 L129 D140
Annotation score1
Binding affinityMOAD: ic50=0.051uM
PDBbind-CN: -logKd/Ki=7.29,IC50=0.051uM
BindingDB: IC50=51nM
Enzymatic activity
Catalytic site (original residue number in PDB) D182 K184 S186 N187 D200 T224
Catalytic site (residue number reindexed from 1) D122 K124 S126 N127 D140 T164
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP 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:6hkn, PDBe:6hkn, PDBj:6hkn
PDBsum6hkn
PubMed30563338
UniProtQ13164|MK07_HUMAN Mitogen-activated protein kinase 7 (Gene Name=MAPK7)

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