Structure of PDB 4gii Chain A Binding Site BS01

Receptor Information
>4gii Chain A (length=289) 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
CPAEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYRH
Ligand information
Ligand ID0X6
InChIInChI=1S/C17H12Cl2N4O2/c18-12-5-9(8-20)6-13(19)15(12)17(25)22-11-3-4-21-14(7-11)23-16(24)10-1-2-10/h3-7,10H,1-2H2,(H2,21,22,23,24,25)
InChIKeyRNSIQMSJBYJUOS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Clc1cc(cc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2)C#N
ACDLabs 12.01O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3
OpenEye OEToolkits 1.7.6c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3
FormulaC17 H12 Cl2 N4 O2
Name2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
ChEMBLCHEMBL2387124
DrugBank
ZINCZINC000095920928
PDB chain4gii Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gii Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		L903 G904 E905 V911 Y980 V981 G984 R1027 L1030 G1040
Binding residue
(residue number reindexed from 1)		L14 G15 E16 V22 Y91 V92 G95 R138 L141 G151
Annotation score1
Binding affinityMOAD: Ki=1.8nM
PDBbind-CN: -logKd/Ki=8.74,Ki=1.8nM
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:4gii, PDBe:4gii, PDBj:4gii
PDBsum4gii
PubMed23668484
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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