Structure of PDB 2no3 Chain A Binding Site BS02

Receptor Information
>2no3 Chain A (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKL
SRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIV
MELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNI
VVKSDCTLKILDFGLARTAGTSFMMEPEVVTRYYRAPEVILGMGYKENVD
LWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVR
TYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDAS
KRISVDEALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIY
KEVMDLE
Ligand information
Ligand ID859
InChIInChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
InChIKeyQHPKKGUGRGRSGA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N)c1ccccc1Nc2nc(ncc2)Nc3cc(O)ccc3
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3cccc(c3)O
CACTVS 3.341NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2
FormulaC17 H15 N5 O2
Name2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE
ChEMBLCHEMBL242237
DrugBankDB07268
ZINCZINC000014960224
PDB chain2no3 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2no3 Discovery of a new class of 4-anilinopyrimidines as potent c-Jun N-terminal kinase inhibitors: Synthesis and SAR studies.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G33 V40 A53 M108 L110 M111 D112 L168
Binding residue
(residue number reindexed from 1)		G26 V33 A46 M101 L103 M104 D105 L161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.05,IC50=9nM
BindingDB: IC50=170nM
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
Catalytic site (residue number reindexed from 1) D144 K146 N149 D162 T181
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2no3, PDBe:2no3, PDBj:2no3
PDBsum2no3
PubMed17107797
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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