Structure of PDB 5wal Chain A Binding Site BS01

Receptor Information
>5wal Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADAGPQ
HRSGWKQEIDILRTLYHEHIIKYKGCCEDAGAASLQLVMEYVPLGSLRDY
LPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRNLAARNVLLDNDRLVKI
GDFGLAKAVPHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTL
YELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCP
AEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYR
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 chain5wal 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5wal Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		L903 G904 E905 V911 A928 I960 Y980 V981 P982 G984 L1030
Binding residue
(residue number reindexed from 1)		L14 G15 E16 V22 A39 I71 Y91 V92 P93 G95 L141
Annotation score1
Binding affinityMOAD: Ki=0.0017uM
PDBbind-CN: -logKd/Ki=8.77,Ki=0.0017uM
Enzymatic activity
Catalytic site (original residue number in PDB) N1023 A1025 R1027 N1028 D1041 P1064
Catalytic site (residue number reindexed from 1) N134 A136 R138 N139 D152 P173
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:5wal, PDBe:5wal, PDBj:5wal
PDBsum5wal
PubMed28830649
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

[Back to BioLiP]