Structure of PDB 4bbe Chain A Binding Site BS01

Receptor Information
>4bbe Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEE
HLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDY
LQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRNLATRNILVENENRV
KIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSF
GVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPR
PDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRD
Ligand information
Ligand ID3O4
InChIInChI=1S/C22H23N5O2/c1-16(28)24-18-4-2-17(3-5-18)21-10-11-23-22(26-21)25-19-6-8-20(9-7-19)27-12-14-29-15-13-27/h2-11H,12-15H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyRMBHIVQOFNFWFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C
OpenEye OEToolkits 1.9.2CC(=O)Nc1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4
CACTVS 3.385CC(=O)Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
FormulaC22 H23 N5 O2
NameN-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]ethanamide
ChEMBLCHEMBL1077458
DrugBank
ZINCZINC000049052277
PDB chain4bbe Chain A Residue 2229 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bbe Sar and in Vivo Evaluation of 4-Aryl-2-Aminoalkylpyrimidines as Potent and Selective Janus Kinase 2 (Jak2) Inhibitors
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L855 F860 V863 K882 E930 Y931 L932 G935 L983 D994
Binding residue
(residue number reindexed from 1)		L15 F20 V23 K42 E90 Y91 L92 G95 L143 D154
Annotation score1
Binding affinityMOAD: ic50=3.6nM
PDBbind-CN: -logKd/Ki=8.44,IC50=3.6nM
BindingDB: IC50=974.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) N976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) N136 A138 R140 N141 D154 S176
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:4bbe, PDBe:4bbe, PDBj:4bbe
PDBsum4bbe
PubMed23127890
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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