Structure of PDB 4ytc Chain A Binding Site BS01

Receptor Information
>4ytc Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLR
DFEREIEILKSLQHDNIVKYKGVCYSARRNLKLIMEYLPYGSLRDYLQKH
KERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGD
FGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVL
YELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGC
PDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand ID4HW
InChIInChI=1S/C18H16N8/c19-17-24-18(23-14-9-5-2-6-10-14)25-26(17)16-11-15(20-12-21-16)22-13-7-3-1-4-8-13/h1-12H,(H,20,21,22)(H3,19,23,24,25)
InChIKeyPYFLNUFSEAXOHE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(ccc1)Nc2cc(ncn2)n3c(N)nc(n3)Nc4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)Nc2cc(ncn2)n3c(nc(n3)Nc4ccccc4)N
CACTVS 3.385Nc1nc(Nc2ccccc2)nn1c3cc(Nc4ccccc4)ncn3
FormulaC18 H16 N8
NameN~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine
ChEMBL
DrugBank
ZINCZINC000200578944
PDB chain4ytc Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ytc Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		L855 V863 A880 M929 E930 Y931 L932 G935 R980 L983
Binding residue
(residue number reindexed from 1)		L14 V20 A37 M85 E86 Y87 L88 G91 R136 L139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,Ki=0.013uM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150 S172
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
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Biological Process
External links
PDB RCSB:4ytc, PDBe:4ytc, PDBj:4ytc
PDBsum4ytc
PubMed26230873
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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