Structure of PDB 4gmy Chain A Binding Site BS01

Receptor Information
>4gmy Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVK
KLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYL
PYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNI
LVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFS
VASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELL
KNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
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 chain4gmy 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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PDB4gmy Lead identification of novel and selective TYK2 inhibitors.
Resolution2.403 Å
Binding residue
(original residue number in PDB)		V863 Y931 L932 P933 G935 L983
Binding residue
(residue number reindexed from 1)		V31 Y99 L100 P101 G103 L151
Annotation score1
Binding affinityMOAD: Ki=0.028uM
PDBbind-CN: -logKd/Ki=7.55,Ki=0.028uM
BindingDB: Ki=28nM,EC50=1700nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D144 A146 R148 N149 D162 S184
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine 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:4gmy, PDBe:4gmy, PDBj:4gmy
PDBsum4gmy
PubMed23867602
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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