Structure of PDB 5byz Chain A Binding Site BS01

Receptor Information
>5byz Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFDVGDEYEIIETIGNGAYGVVSSARRRLTGQQVAIKKIPNAFDVVTNAK
RTLRELKILKHFKHDNIIAIKDILRPTVPYGEFKSVYVVLDLMESDLHQI
IHSSQPLTLEHVRYFLYQLLRGLKYMHSAQVIHRDLKPSNLLVNENCELK
IGDFGMARGLCTSPAEHQYFMTEYVATRWYRAPELMLSLHEYTQAIDLWS
VGCIFGEMLARRQLFPGKNYVHQLQLIMMVLGTPSPAVIQAVGAERVRAY
IQSLPPRQPVPWETVYPGADRQALSLLGRMLRFEPSARISAAAALRHPFL
AKYHDPDDEPDCAPPFDFAFDREALTRERIKEAIVAEIEDFHARREGI
Ligand information
Ligand ID4WE
InChIInChI=1S/C25H32FN7O/c1-17(2)33-18(3)28-16-22(33)23-21(26)15-29-25(31-23)30-20-9-7-19(8-10-20)24(34)27-11-14-32-12-5-4-6-13-32/h7-10,15-17H,4-6,11-14H2,1-3H3,(H,27,34)(H,29,30,31)
InChIKeyPGXDTVQNUCGXDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)n1c(C)ncc1c4c(cnc(Nc3ccc(C(NCCN2CCCCC2)=O)cc3)n4)F
OpenEye OEToolkits 1.9.2Cc1ncc(n1C(C)C)c2c(cnc(n2)Nc3ccc(cc3)C(=O)NCCN4CCCCC4)F
CACTVS 3.385CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)NCCN4CCCCC4)ncc2F
FormulaC25 H32 F N7 O
Name4-({5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)-N-[2-(piperidin-1-yl)ethyl]benzamide
ChEMBL
DrugBank
ZINCZINC000584905147
PDB chain5byz Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5byz Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		I61 G62 Y66 K84 I115 L137 M140 D143 H145 Q146 L189
Binding residue
(residue number reindexed from 1)		I14 G15 Y19 K37 I68 L90 M93 D96 H98 Q99 L142
Annotation score1
Binding affinityMOAD: ic50=0.042uM
PDBbind-CN: -logKd/Ki=7.38,IC50=0.042uM
Enzymatic activity
Catalytic site (original residue number in PDB) D182 K184 S186 N187 D200 T224
Catalytic site (residue number reindexed from 1) D135 K137 S139 N140 D153 T177
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
View graph for
Biological Process
External links
PDB RCSB:5byz, PDBe:5byz, PDBj:5byz
PDBsum5byz
PubMed27139631
UniProtQ13164|MK07_HUMAN Mitogen-activated protein kinase 7 (Gene Name=MAPK7)

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