Structure of PDB 4yth Chain A Binding Site BS01

Receptor Information
>4yth Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEH
LRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYL
QKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVK
IGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFG
VVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRP
DGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand ID467
InChIInChI=1S/C17H15ClF4N6O/c1-16(2,15(29)26-7-17(20,21)22)28-14-11(19)6-25-13(27-14)10-5-24-12-9(10)3-8(18)4-23-12/h3-6H,7H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28)
InChIKeyGKLOLJGCCXEOJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F
ACDLabs 12.01Fc1c(nc(nc1)c3c2cc(Cl)cnc2nc3)NC(C)(C)C(NCC(F)(F)F)=O
OpenEye OEToolkits 1.9.2CC(C)(C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
FormulaC17 H15 Cl F4 N6 O
NameN~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide
ChEMBL
DrugBank
ZINCZINC000137769605
PDB chain4yth 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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PDB4yth Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		L855 G856 V863 A880 M929 Y931 L932 N981 L983 D994
Binding residue
(residue number reindexed from 1)		L14 G15 V22 A39 M88 Y90 L91 N140 L142 D153
Annotation score1
Binding affinityMOAD: Ki=0.002uM
PDBbind-CN: -logKd/Ki=8.70,Ki=0.002uM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153 S175
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:4yth, PDBe:4yth, PDBj:4yth
PDBsum4yth
PubMed26230873
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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