Structure of PDB 4gih Chain A Binding Site BS01

Receptor Information
>4gih 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 ID0X5
InChIInChI=1S/C16H13Cl2N3O2/c17-11-2-1-3-12(18)14(11)16(23)20-10-6-7-19-13(8-10)21-15(22)9-4-5-9/h1-3,6-9H,4-5H2,(H2,19,20,21,22,23)
InChIKeyIAFNAEGXTKTGHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Clc1cccc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl
ACDLabs 12.01O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cccc2Cl)C3CC3
FormulaC16 H13 Cl2 N3 O2
Name2,6-dichloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
ChEMBLCHEMBL2387224
DrugBank
ZINCZINC000095920668
PDB chain4gih 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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PDB4gih Lead identification of novel and selective TYK2 inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L903 G904 E905 V911 I960 Y980 V981 G984 L1030
Binding residue
(residue number reindexed from 1)		L14 G15 E16 V22 I71 Y91 V92 G95 L141
Annotation score1
Binding affinityMOAD: Ki=0.0048uM
PDBbind-CN: -logKd/Ki=8.32,Ki=0.0048uM
BindingDB: Ki=4.8nM
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:4gih, PDBe:4gih, PDBj:4gih
PDBsum4gih
PubMed23867602
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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