Structure of PDB 6ova Chain A Binding Site BS01

Receptor Information
>6ova Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKSGWK
QEIDILRTLYHEHIIKYKGCCESLQLVMEYVPLGSLRDYLPRHSIGLAQL
LLFAQQICEGMAYLHSQHYIHRNLAARNVLLDNDRLVKIGDFGLAKAVPE
GHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDS
SQSPPTKFLELIAQGQMTVLRLTELLERGERLPRPDKCPCEVYHLMKNCW
ETEASFRPTFENLIPILKTVHEK
Ligand information
Ligand IDN9G
InChIInChI=1S/C21H22N6O2/c1-26(2)19(28)14-3-6-17(24-12-14)25-18-11-16(7-9-23-18)27-10-8-21(13-22,20(27)29)15-4-5-15/h3,6-7,9,11-12,15H,4-5,8,10H2,1-2H3,(H,23,24,25)/t21-/m1/s1
InChIKeyCFHPNFDEUWSEIR-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C@@](C#N)(C4CC4)C3=O)nc1
ACDLabs 12.01C(N(C)C)(c1ccc(nc1)Nc4cc(N3C(C(C2CC2)(C#N)CC3)=O)ccn4)=O
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CCC(C3=O)(C#N)C4CC4
CACTVS 3.385CN(C)C(=O)c1ccc(Nc2cc(ccn2)N3CC[C](C#N)(C4CC4)C3=O)nc1
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1ccc(nc1)Nc2cc(ccn2)N3CC[C@@](C3=O)(C#N)C4CC4
FormulaC21 H22 N6 O2
Name6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide
ChEMBLCHEMBL4636795
DrugBank
ZINC
PDB chain6ova Chain A Residue 1200 [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]
PDB6ova Efficient synthesis of tert-butyl 3-cyano-3-cyclopropyl-2-oxopyrrolidine-4-carboxylates: Highly functionalized 2-pyrrolidinone enabling access to novel macrocyclic Tyk2 inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L903 G906 V911 I960 V981 P982 G984 N1028 D1041
Binding residue
(residue number reindexed from 1)		L16 G19 V24 I65 V81 P82 G84 N128 D141
Annotation score1
Binding affinityMOAD: ic50=1.1nM
BindingDB: IC50=1.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) N1023 A1025 R1027 N1028 D1041 P1064
Catalytic site (residue number reindexed from 1) N123 A125 R127 N128 D141 P164
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:6ova, PDBe:6ova, PDBj:6ova
PDBsum6ova
PubMed31980341
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

[Back to BioLiP]