Structure of PDB 4zsl Chain A Binding Site BS01

Receptor Information
>4zsl Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEYEIIETIGNGAYGVVSSARRRLTGQQVAIKKIPNAFDVVTNAKRTLRE
LKILKHFKHDNIIAIKDILRPTVPYGEFKSVYVVLDLMESDLHQIIHSSQ
PLTLEHVRYFLYQLLRGLKYMHSAQVIHRDLKPSNLLVNENCELKIGDFG
MARGLCTSPAEHQYFMTEYVATRWYRAPELMLSLHEYTQAIDLWSVGCIF
GEMLARRQLFPGKNYVHQLQLIMMVLGTPSPAVIQAVGAERVRAYIQSLP
PRQPVPWETVYPGADRQALSLLGRMLRFEPSARISAAAALRHPFLAKYHD
PDDEPDCAPPFDFAFDREALTRERIKEAIVAEIEDFHARRE
Ligand information
Ligand ID4QZ
InChIInChI=1S/C17H17ClN6O/c1-11(12-5-3-2-4-6-12)20-17(25)24-16(22-15(19)23-24)21-14-9-7-13(18)8-10-14/h2-11H,1H3,(H,20,25)(H3,19,21,22,23)/t11-/m0/s1
InChIKeyZLOKMYYNNUNJBU-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl
ACDLabs 12.01C(c1ccccc1)(C)NC(n2c(nc(N)n2)Nc3ccc(cc3)Cl)=O
CACTVS 3.385C[CH](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
CACTVS 3.385C[C@H](NC(=O)n1nc(N)nc1Nc2ccc(Cl)cc2)c3ccccc3
OpenEye OEToolkits 1.9.2C[C@@H](c1ccccc1)NC(=O)n2c(nc(n2)N)Nc3ccc(cc3)Cl
FormulaC17 H17 Cl N6 O
Name3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-1-carboxamide
ChEMBL
DrugBank
ZINCZINC000584905070
PDB chain4zsl 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

[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]
PDB4zsl Discovery of a novel allosteric inhibitor-binding site in ERK5: comparison with the canonical kinase hinge ATP-binding site.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y66 K84 I86 N95 R98 T99 E102 I117
Binding residue
(residue number reindexed from 1)		Y14 K32 I34 N43 R46 T47 E50 I65
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.00,IC50>10uM
Enzymatic activity
Catalytic site (original residue number in PDB) D182 K184 S186 N187 D200 T224
Catalytic site (residue number reindexed from 1) D130 K132 S134 N135 D148 T172
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:4zsl, PDBe:4zsl, PDBj:4zsl
PDBsum4zsl
PubMed27139631
UniProtQ13164|MK07_HUMAN Mitogen-activated protein kinase 7 (Gene Name=MAPK7)

[Back to BioLiP]