Structure of PDB 3qud Chain A Binding Site BS01

Receptor Information

>3qud Chain A (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVK
KLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVY
LVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKP
SNLAVNEDCELKILDFGLARHTDVATRWYRAPEIMLNWMHYNQTVDIWSV
GCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYI
QSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFA
QYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLD

Ligand information

Ligand ID

N3F

InChI

InChI=1S/C19H16N2O/c20-17-8-4-5-9-18(17)21-16-12-10-15(11-13-16)19(22)14-6-2-1-3-7-14/h1-13,21H,20H2

InChIKey

RAWYMBACZSQNDD-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.370	Nc1ccccc1Nc2ccc(cc2)C(=O)c3ccccc3
OpenEye OEToolkits 1.7.0	c1ccc(cc1)C(=O)c2ccc(cc2)Nc3ccccc3N
ACDLabs 12.01	O=C(c1ccccc1)c2ccc(cc2)Nc3ccccc3N

Formula

C19 H16 N2 O

Name

{4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone

PDB chain

3qud Chain A Residue 361 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	3qud Resolving the selectivity problem for p38 mitogen activated protein (MAP) Kinase-inhibitors: Development of new highly potent inhibitors of p38 MAP kinase with an outstanding selectivity profile
Resolution	2.0 Å
Binding residue (original residue number in PDB)	A51 K53 I84 T106 M109 G110 A111 D112 L171
Binding residue (residue number reindexed from 1)	A48 K50 I81 T103 M106 G107 A108 D109 L168
Annotation score	1
Binding affinity	BindingDB: IC50=145nM

Enzymatic activity

Catalytic site (original residue number in PDB)	D150 K152 N155 D168 T185
Catalytic site (residue number reindexed from 1)	D147 K149 N152 D165 T176
Enzyme Commision number	2.7.11.24: mitogen-activated protein kinase.

Gene Ontology

	Molecular Function
GO:0004672	protein kinase activity
GO:0004674	protein serine/threonine kinase activity
GO:0004707	MAP kinase activity
GO:0004708	MAP kinase kinase activity
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0016301	kinase activity
GO:0019899	enzyme binding
GO:0019903	protein phosphatase binding
GO:0048273	mitogen-activated protein kinase p38 binding
GO:0051525	NFAT protein binding
GO:0106310	protein serine kinase activity

	Biological Process
GO:0000077	DNA damage checkpoint signaling
GO:0000165	MAPK cascade
GO:0000902	cell morphogenesis
GO:0001502	cartilage condensation
GO:0001525	angiogenesis
GO:0001649	osteoblast differentiation
GO:0001890	placenta development
GO:0002021	response to dietary excess
GO:0002062	chondrocyte differentiation
GO:0002862	negative regulation of inflammatory response to antigenic stimulus
GO:0006006	glucose metabolic process
GO:0006355	regulation of DNA-templated transcription
GO:0006357	regulation of transcription by RNA polymerase II
GO:0006366	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:0007178	cell surface receptor protein serine/threonine kinase signaling pathway
GO:0007519	skeletal muscle tissue development
GO:0010628	positive regulation of gene expression
GO:0010831	positive regulation of myotube differentiation
GO:0016310	phosphorylation
GO:0018105	peptidyl-serine phosphorylation
GO:0019395	fatty acid oxidation
GO:0030168	platelet activation
GO:0030278	regulation of ossification
GO:0030316	osteoclast differentiation
GO:0031098	stress-activated protein kinase signaling cascade
GO:0031281	positive regulation of cyclase activity
GO:0031663	lipopolysaccharide-mediated signaling pathway
GO:0032495	response to muramyl dipeptide
GO:0032496	response to lipopolysaccharide
GO:0032735	positive regulation of interleukin-12 production
GO:0032868	response to insulin
GO:0033554	cellular response to stress
GO:0035331	negative regulation of hippo signaling
GO:0035556	intracellular signal transduction
GO:0035924	cellular response to vascular endothelial growth factor stimulus
GO:0035994	response to muscle stretch
GO:0038066	p38MAPK cascade
GO:0042307	positive regulation of protein import into nucleus
GO:0042770	signal transduction in response to DNA damage
GO:0043536	positive regulation of blood vessel endothelial cell migration
GO:0045648	positive regulation of erythrocyte differentiation
GO:0045663	positive regulation of myoblast differentiation
GO:0045944	positive regulation of transcription by RNA polymerase II
GO:0046323	D-glucose import
GO:0046326	positive regulation of D-glucose import
GO:0048010	vascular endothelial growth factor receptor signaling pathway
GO:0048863	stem cell differentiation
GO:0051146	striated muscle cell differentiation
GO:0051149	positive regulation of muscle cell differentiation
GO:0051403	stress-activated MAPK cascade
GO:0060045	positive regulation of cardiac muscle cell proliferation
GO:0060348	bone development
GO:0070935	3'-UTR-mediated mRNA stabilization
GO:0071222	cellular response to lipopolysaccharide
GO:0071223	cellular response to lipoteichoic acid
GO:0071356	cellular response to tumor necrosis factor
GO:0071479	cellular response to ionizing radiation
GO:0071493	cellular response to UV-B
GO:0090090	negative regulation of canonical Wnt signaling pathway
GO:0090336	positive regulation of brown fat cell differentiation
GO:0090398	cellular senescence
GO:0090400	stress-induced premature senescence
GO:0098586	cellular response to virus
GO:0099179	regulation of synaptic membrane adhesion
GO:1900015	regulation of cytokine production involved in inflammatory response
GO:1901741	positive regulation of myoblast fusion
GO:2000379	positive regulation of reactive oxygen species metabolic process

	Cellular Component
GO:0000922	spindle pole
GO:0005576	extracellular region
GO:0005634	nucleus
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005739	mitochondrion
GO:0005829	cytosol
GO:0016607	nuclear speck
GO:0034774	secretory granule lumen
GO:0098978	glutamatergic synapse
GO:1904813	ficolin-1-rich granule lumen

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component

External links

PDB	RCSB:3qud, PDBe:3qud, PDBj:3qud
PDBsum	3qud
PubMed
UniProt	Q16539\|MK14_HUMAN Mitogen-activated protein kinase 14 (Gene Name=MAPK14)

[Back to BioLiP]