Structure of PDB 4gfm Chain A Binding Site BS01

Receptor Information
>4gfm Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTE
EHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRD
YLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENR
VKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWS
FGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLP
RPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand ID0X2
InChIInChI=1S/C12H8Cl2N2O2/c13-8-2-1-3-9(14)11(8)12(18)16-7-4-5-15-10(17)6-7/h1-3,5-6H,4H2,(H,16,18)
InChIKeyHKIJJBMBTHKEPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)C(=O)NC2=CC(=O)N=CC2)Cl
CACTVS 3.370Clc1cccc(Cl)c1C(=O)NC2=CC(=O)N=CC2
ACDLabs 12.01O=C2N=CCC(NC(=O)c1c(Cl)cccc1Cl)=C2
FormulaC12 H8 Cl2 N2 O2
Name2,6-dichloro-N-(2-oxo-2,5-dihydropyridin-4-yl)benzamide
ChEMBL
DrugBank
ZINCZINC000095920666
PDB chain4gfm 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

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PDB4gfm Lead identification of novel and selective TYK2 inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G856 K857 V863 A880 M929 E930 Y931 R980 N981 L983 G993 D994
Binding residue
(residue number reindexed from 1)		G17 K18 V24 A41 M90 E91 Y92 R141 N142 L144 G154 D155
Annotation score1
Binding affinityMOAD: Ki=0.06uM
PDBbind-CN: -logKd/Ki=7.22,Ki=0.06uM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155 S177
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:4gfm, PDBe:4gfm, PDBj:4gfm
PDBsum4gfm
PubMed23867602
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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