Structure of PDB 3oht Chain B Binding Site BS03

Receptor Information
>3oht Chain B (length=331) Species: 8030 (Salmo salar) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERPTFYRQELNKTIWEVPERYQTLSPVGSGAYGSVCSSYDVKSGLKIAVK
KLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPATSLEEFNDVY
LVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKP
SNLAVNEDCELKILDFGYRAPEIMLNWMHYNMTVDIWSVGCIMAELLTGR
TLFPGTDHINQLQQIMRLTGTPPASVISRMPSHEARNYINSLPQMPKRNF
ADVFIGANPLAVDLLEKMLVLDTDKRITASEALAHPYFSQYHDPDDEPES
EPYDQSFESRQLEIEEWKRLTYEEVCSFETP
Ligand information
Ligand ID1N1
InChIInChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKeyZBNZXTGUTAYRHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl
ACDLabs 12.01Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C
CACTVS 3.370Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4
FormulaC22 H26 Cl N7 O2 S
NameN-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE;
Dasatinib
ChEMBLCHEMBL1421
DrugBankDB01254
ZINCZINC000003986735
PDB chain3oht Chain B Residue 2000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oht p38alpha MAP kinase dimers with swapped activation segments and a novel catalytic loop conformation
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D146 I147 I148 R150 W198 M199 N202
Binding residue
(residue number reindexed from 1)		D142 I143 I144 R146 W177 M178 N181
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169
Catalytic site (residue number reindexed from 1) D147 K149 N152 D165
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
GO:0016301 kinase activity
Biological Process
GO:0000165 MAPK cascade
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0035556 intracellular signal transduction
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3oht, PDBe:3oht, PDBj:3oht
PDBsum3oht
PubMed21699901
UniProtA9UJZ9

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