Structure of PDB 4zsj Chain A Binding Site BS01

Receptor Information
>4zsj Chain A (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVGDEYEIIETIGNGAYGVVSSARRRLTGQQVAIKKIPNAFDVVTNAKRT
LRELKILKHFKHDNIIAIKDILRPTVPYGEFKSVYVVLDLMESDLHQIIH
SSQPLTLEHVRYFLYQLLRGLKYMHSAQVIHRDLKPSNLLVNENCELKIG
DFGMARGLCTSPAEHQYFMTEYVATRWYRAPELMLSLHEYTQAIDLWSVG
CIFGEMLARRQLFPGKNYVHQLQLIMMVLGTPSPAVIQAVGAERVRAYIQ
SLPPRQPVPWETVYPGADRQALSLLGRMLRFEPSARISAAAALRHPFLAK
YHDPDDEPDCAPPFDFAFDREALTRERIKEAIVAEIEDFHARRE
Ligand information
Ligand ID4R0
InChIInChI=1S/C13H17ClN6O/c1-7(2)16-13(21)20-12(18-11(15)19-20)17-9-4-5-10(14)8(3)6-9/h4-7H,1-3H3,(H,16,21)(H3,15,17,18,19)
InChIKeyHSFMSVIZAIBADX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(ccc1Cl)Nc2nc(nn2C(=O)NC(C)C)N
CACTVS 3.385CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)c(C)c2
ACDLabs 12.01c2(cc(Nc1nc(nn1C(NC(C)C)=O)N)ccc2Cl)C
FormulaC13 H17 Cl N6 O
Name3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide
ChEMBLCHEMBL5201485
DrugBank
ZINCZINC000584904893
PDB chain4zsj Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4zsj Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		Y66 R98 T99 E102 L137
Binding residue
(residue number reindexed from 1)		Y17 R49 T50 E53 L88
Annotation score1
Binding affinityMOAD: ic50=2.3uM
PDBbind-CN: -logKd/Ki=5.64,IC50=2.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) D182 K184 S186 N187 D200 T224
Catalytic site (residue number reindexed from 1) D133 K135 S137 N138 D151 T175
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:4zsj, PDBe:4zsj, PDBj:4zsj
PDBsum4zsj
PubMed27139631
UniProtQ13164|MK07_HUMAN Mitogen-activated protein kinase 7 (Gene Name=MAPK7)

[Back to BioLiP]