Structure of PDB 4ytf Chain A Binding Site BS01

Receptor Information
>4ytf Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLR
DFEREIEILKSLQHDNIVKYKGVCYSRRNLKLIMEYLPYGSLRDYLQKHK
ERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDF
GLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLY
ELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCP
DEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand ID4HZ
InChIInChI=1S/C16H13ClF4N6O/c1-7(15(28)25-6-16(19,20)21)26-14-11(18)5-24-13(27-14)10-4-23-12-9(10)2-8(17)3-22-12/h2-5,7H,6H2,1H3,(H,22,23)(H,25,28)(H,24,26,27)/t7-/m0/s1
InChIKeyJWSTVRZOAIEUAO-ZETCQYMHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(Nc1c(F)cnc(n1)c2cnc3c2cc(cn3)Cl)(C)C(NCC(F)(F)F)=O
OpenEye OEToolkits 1.9.2CC(C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
CACTVS 3.385C[CH](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F
CACTVS 3.385C[C@H](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F
FormulaC16 H13 Cl F4 N6 O
NameN~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide
ChEMBL
DrugBank
ZINCZINC000145219205
PDB chain4ytf 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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PDB4ytf Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		L855 G856 V863 A880 M929 Y931 L932 R980 N981 L983 G993
Binding residue
(residue number reindexed from 1)		L14 G15 V20 A37 M84 Y86 L87 R135 N136 L138 G148
Annotation score1
Binding affinityMOAD: Ki=0.007uM
PDBbind-CN: -logKd/Ki=8.15,Ki=0.007uM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 S171
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4ytf, PDBe:4ytf, PDBj:4ytf
PDBsum4ytf
PubMed26230873
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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