Structure of PDB 1wzy Chain A Binding Site BS01
Receptor Information
>1wzy Chain A (length=350) Species:
9606
(Homo sapiens) [
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GAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKIS
PFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDL
METDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLL
NTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTK
SIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIIN
LKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQA
LAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPG
Ligand information
Ligand ID
F29
InChI
InChI=1S/C21H17N7/c1-2-11-28-21-15(20(22)26-28)13-16(23-24-21)18-17-10-6-7-12-27(17)25-19(18)14-8-4-3-5-9-14/h2-10,12-13H,1,11H2,(H2,22,26)
InChIKey
WHPQRPGHYADIAQ-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
C=CCn1c2c(cc(nn2)c3c4ccccn4nc3c5ccccc5)c(n1)N
CACTVS 3.341
Nc1nn(CC=C)c2nnc(cc12)c3c4ccccn4nc3c5ccccc5
ACDLabs 10.04
n1nc5c(cc1c3c4ccccn4nc3c2ccccc2)c(nn5C\C=C)N
Formula
C21 H17 N7
Name
1-ALLYL-5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE;
FR296110
ChEMBL
CHEMBL199395
DrugBank
ZINC
ZINC000028565539
PDB chain
1wzy Chain A Residue 1001 [
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Receptor-Ligand Complex Structure
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PDB
1wzy
Crystal structure of human ERK2 complexed with a pyrazolo[3,4-c]pyridazine derivative
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
A52 I53 K54 I103 Q105 M108 E109 T110 N154 L156 D167
Binding residue
(residue number reindexed from 1)
A45 I46 K47 I96 Q98 M101 E102 T103 N147 L149 D160
Annotation score
1
Binding affinity
MOAD
: ic50=0.56uM
PDBbind-CN
: -logKd/Ki=6.25,IC50=0.56uM
BindingDB: IC50=560nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D149 K151 S153 N154 D167 T190
Catalytic site (residue number reindexed from 1)
D142 K144 S146 N147 D160 T183
Enzyme Commision number
2.7.11.24
: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0001784
phosphotyrosine residue binding
GO:0003677
DNA binding
GO:0004672
protein kinase activity
GO:0004674
protein serine/threonine kinase activity
GO:0004707
MAP kinase activity
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0008353
RNA polymerase II CTD heptapeptide repeat kinase activity
GO:0016301
kinase activity
GO:0019902
phosphatase binding
GO:0042802
identical protein binding
GO:0106310
protein serine kinase activity
Biological Process
GO:0000165
MAPK cascade
GO:0006357
regulation of transcription by RNA polymerase II
GO:0006468
protein phosphorylation
GO:0006915
apoptotic process
GO:0006935
chemotaxis
GO:0006974
DNA damage response
GO:0007165
signal transduction
GO:0007166
cell surface receptor signaling pathway
GO:0007268
chemical synaptic transmission
GO:0007507
heart development
GO:0007611
learning or memory
GO:0008286
insulin receptor signaling pathway
GO:0009887
animal organ morphogenesis
GO:0010759
positive regulation of macrophage chemotaxis
GO:0010800
positive regulation of peptidyl-threonine phosphorylation
GO:0014032
neural crest cell development
GO:0014044
Schwann cell development
GO:0016310
phosphorylation
GO:0018105
peptidyl-serine phosphorylation
GO:0018107
peptidyl-threonine phosphorylation
GO:0019858
cytosine metabolic process
GO:0030278
regulation of ossification
GO:0030521
androgen receptor signaling pathway
GO:0030641
regulation of cellular pH
GO:0030878
thyroid gland development
GO:0031647
regulation of protein stability
GO:0031663
lipopolysaccharide-mediated signaling pathway
GO:0032206
positive regulation of telomere maintenance
GO:0032496
response to lipopolysaccharide
GO:0032872
regulation of stress-activated MAPK cascade
GO:0033554
cellular response to stress
GO:0033598
mammary gland epithelial cell proliferation
GO:0034198
cellular response to amino acid starvation
GO:0035094
response to nicotine
GO:0035556
intracellular signal transduction
GO:0038127
ERBB signaling pathway
GO:0038133
ERBB2-ERBB3 signaling pathway
GO:0042473
outer ear morphogenesis
GO:0042552
myelination
GO:0043330
response to exogenous dsRNA
GO:0043401
steroid hormone receptor signaling pathway
GO:0045542
positive regulation of cholesterol biosynthetic process
GO:0045596
negative regulation of cell differentiation
GO:0048009
insulin-like growth factor receptor signaling pathway
GO:0048538
thymus development
GO:0050847
progesterone receptor signaling pathway
GO:0050852
T cell receptor signaling pathway
GO:0050853
B cell receptor signaling pathway
GO:0051403
stress-activated MAPK cascade
GO:0051493
regulation of cytoskeleton organization
GO:0060020
Bergmann glial cell differentiation
GO:0060291
long-term synaptic potentiation
GO:0060324
face development
GO:0060425
lung morphogenesis
GO:0060440
trachea formation
GO:0060716
labyrinthine layer blood vessel development
GO:0061308
cardiac neural crest cell development involved in heart development
GO:0070371
ERK1 and ERK2 cascade
GO:0070849
response to epidermal growth factor
GO:0071356
cellular response to tumor necrosis factor
GO:0072584
caveolin-mediated endocytosis
GO:0090170
regulation of Golgi inheritance
GO:0120041
positive regulation of macrophage proliferation
GO:2000641
regulation of early endosome to late endosome transport
Cellular Component
GO:0005576
extracellular region
GO:0005634
nucleus
GO:0005654
nucleoplasm
GO:0005737
cytoplasm
GO:0005739
mitochondrion
GO:0005769
early endosome
GO:0005770
late endosome
GO:0005788
endoplasmic reticulum lumen
GO:0005794
Golgi apparatus
GO:0005813
centrosome
GO:0005819
spindle
GO:0005829
cytosol
GO:0005856
cytoskeleton
GO:0005886
plasma membrane
GO:0005901
caveola
GO:0005925
focal adhesion
GO:0016020
membrane
GO:0031143
pseudopodium
GO:0035578
azurophil granule lumen
GO:0045202
synapse
GO:0070161
anchoring junction
GO:0072686
mitotic spindle
GO:1904813
ficolin-1-rich granule lumen
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1wzy
,
PDBe:1wzy
,
PDBj:1wzy
PDBsum
1wzy
PubMed
16242327
UniProt
P28482
|MK01_HUMAN Mitogen-activated protein kinase 1 (Gene Name=MAPK1)
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