Structure of PDB 4gj3 Chain A Binding Site BS01

Receptor Information
>4gj3 Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADAGPQ
HRSGWKQEIDILRTLYHEHIIKYKGCCEDAGAASLQLVMEYVPLGSLRDY
LPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRNLAARNVLLDNDRLVKI
GDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGV
TLYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDK
CPAEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYR
Ligand information
Ligand ID0XP
InChIInChI=1S/C17H11Cl2FN4O2/c18-11-3-8(7-21)4-12(19)15(11)17(26)23-9-1-2-22-14(5-9)24-16(25)10-6-13(10)20/h1-5,10,13H,6H2,(H2,22,23,24,25,26)/t10-,13+/m0/s1
InChIKeyTZBYGJGLZFYXII-GXFFZTMASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3F
CACTVS 3.370F[C@@H]1C[C@@H]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2
CACTVS 3.370F[CH]1C[CH]1C(=O)Nc2cc(NC(=O)c3c(Cl)cc(cc3Cl)C#N)ccn2
ACDLabs 12.01O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3F
OpenEye OEToolkits 1.7.6c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)[C@H]3C[C@H]3F
FormulaC17 H11 Cl2 F N4 O2
Name2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide
ChEMBLCHEMBL2387221
DrugBank
ZINCZINC000095920927
PDB chain4gj3 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]
PDB4gj3 Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R901 L903 G904 E905 V911 Y980 V981 P982 G984 R1027 N1028 L1030 G1040 D1041
Binding residue
(residue number reindexed from 1)		R12 L14 G15 E16 V22 Y91 V92 P93 G95 R138 N139 L141 G151 D152
Annotation score1
Binding affinityMOAD: Ki=1.4nM
PDBbind-CN: -logKd/Ki=8.85,Ki=1.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) N1023 A1025 R1027 N1028 D1041 E1050 P1064
Catalytic site (residue number reindexed from 1) N134 A136 R138 N139 D152 E161 P175
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:4gj3, PDBe:4gj3, PDBj:4gj3
PDBsum4gj3
PubMed23668484
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

[Back to BioLiP]