Structure of PDB 4p7e Chain A Binding Site BS01

Receptor Information
>4p7e Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSNLKLIMEYLPYGSLRDYLQKHKE
RIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFG
LTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYE
LFTYIEKSKSPPAEFMRMIGNGQMIVFHLIELLKNNGRLPRPDGCPDEIY
MIMTECWNNNVNQRPSFRDLALRVDQIRDQMAG
Ligand information
Ligand ID2HB
InChIInChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
InChIKeyRIJLVEAXPNLDTC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(n2c(c1)nc(n2)NC(=O)C3CC3)c4ccc(cc4)CN5CCS(=O)(=O)CC5
ACDLabs 12.01O=S5(=O)CCN(Cc4ccc(c2cccc1nc(nn12)NC(=O)C3CC3)cc4)CC5
CACTVS 3.385O=C(Nc1nn2c(cccc2c3ccc(CN4CC[S](=O)(=O)CC4)cc3)n1)C5CC5
FormulaC21 H23 N5 O3 S
NameN-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide;
G146034
ChEMBLCHEMBL3301607
DrugBankDB14845
ZINCZINC000096174616
PDB chain4p7e Chain A 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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PDB4p7e Triazolopyridines as Selective JAK1 Inhibitors: From Hit Identification to GLPG0634.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L855 G856 G861 S862 V863 A880 M929 Y931 L932 G935 L983 D994
Binding residue
(residue number reindexed from 1)		L13 G14 G19 S20 V21 A38 M83 Y85 L86 G89 L137 D148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.76,IC50=17.5uM
BindingDB: IC50=>10000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 S170
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
View graph for
Biological Process
External links
PDB RCSB:4p7e, PDBe:4p7e, PDBj:4p7e
PDBsum4p7e
PubMed25369270
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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