Structure of PDB 4ji9 Chain B Binding Site BS01

Receptor Information
>4ji9 Chain B (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHST
EEHLRDFEREIEILKSLQHDNIVKYKGVCYSNLKLIMEYLPYGSLRDYLQ
KHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKI
GDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGV
VLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPD
GCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID1M3
InChIInChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
InChIKeyJVDOKQYTTYUYDV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C)n3)cc2
OpenEye OEToolkits 1.7.6Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)N4CCN(CC4)C
ACDLabs 12.01O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc3ccc(cc3)N4CCN(C)CC4
FormulaC26 H35 N7 O2 S
NameN-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide
ChEMBLCHEMBL1995703
DrugBank
ZINCZINC000063539888
PDB chain4ji9 Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ji9 2-Amino-[1,2,4]triazolo[1,5-a]pyridines as JAK2 inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L855 A880 M929 Y931 L932 G935 N981 L983 D994
Binding residue
(residue number reindexed from 1)		L17 A42 M87 Y89 L90 G93 N139 L141 D152
Annotation score1
Binding affinityBindingDB: IC50=6.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 S174
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4ji9, PDBe:4ji9, PDBj:4ji9
PDBsum4ji9
PubMed23870430
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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