Structure of PDB 6x8e Chain A Binding Site BS01

Receptor Information
>6x8e Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSRRNLKLIMEYLPYGSLRDYLQKH
KERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGD
FGLTKVLPQDKEYYKVKSPIFWYAPESLTESKFSVASDVWSFGVVLYELF
TYIEKSKSPPAEFMRMIIVTHLIELLKNNGRLPRPDGCPDEIYMIMTECW
NNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand IDUWP
InChIInChI=1S/C20H18F3N9/c1-29-8-14(6-26-29)16-10-31-17(2-5-25-31)18(28-16)15-7-27-32(9-15)19(3-4-24)11-30(12-19)13-20(21,22)23/h2,5-10H,3,11-13H2,1H3
InChIKeyCVWIGSVNTPFWIS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)C5(CC#N)CN(CC(F)(F)F)C5
ACDLabs 12.01n15c(c(nc(c1)c2cnn(C)c2)c3cn(nc3)C4(CN(C4)CC(F)(F)F)CC#N)ccn5
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CN(C5)CC(F)(F)F)CC#N
FormulaC20 H18 F3 N9
Name[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
ChEMBLCHEMBL4778704
DrugBank
ZINC
PDB chain6x8e Chain A Residue 4000 [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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PDB6x8e Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L855 K857 G861 S862 V863 K882 Y931 L932 P933 G935 R980 N981 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L13 K15 G19 S20 V21 K40 Y87 L88 P89 G91 R136 N137 L139 G149 D150
Annotation score1
Binding affinityMOAD: ic50=65nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994
Catalytic site (residue number reindexed from 1) D132 A134 R136 N137 D150
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:6x8e, PDBe:6x8e, PDBj:6x8e
PDBsum6x8e
PubMed32787094
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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