Structure of PDB 5wev Chain A Binding Site BS01

Receptor Information
>5wev Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGAFEDRDPTQFEERHLKFLQQLGKGSVEMCRYDPLQDNTGEVVAVKKLQ
HSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYG
SLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVE
NENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVAS
DVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNN
GRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand ID9ZS
InChIInChI=1S/C16H12Cl2N4O/c17-9-2-1-3-10(18)12(9)14-20-11-6-7-19-15(13(11)21-14)22-16(23)8-4-5-8/h1-3,6-8H,4-5H2,(H,20,21)(H,19,22,23)
InChIKeyOFPQQEBBZKPLFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cccc(Cl)c1c2[nH]c3ccnc(NC(=O)C4CC4)c3n2
ACDLabs 12.01c1(c(cccc1Cl)Cl)c4nc3c(ccnc3NC(C2CC2)=O)n4
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)c2[nH]c3ccnc(c3n2)NC(=O)C4CC4)Cl
FormulaC16 H12 Cl2 N4 O
NameN-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
ChEMBLCHEMBL4064189
DrugBank
ZINC
PDB chain5wev 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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PDB5wev Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model.
Resolution1.854 Å
Binding residue
(original residue number in PDB)		L855 Y931 L932 G935 L983
Binding residue
(residue number reindexed from 1)		L23 Y96 L97 G100 L148
Annotation score1
Binding affinityMOAD: Ki=0.15uM
PDBbind-CN: -logKd/Ki=6.82,Ki=0.15uM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D141 A143 R145 N146 D159 S181
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:5wev, PDBe:5wev, PDBj:5wev
PDBsum5wev
PubMed28830649
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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