Structure of PDB 6vnk Chain A Binding Site BS01

Receptor Information
>6vnk Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQGDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKL
QHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSGRRNLKLIMEYLPYG
SLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVE
NENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVAS
DVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNN
GRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand IDRXT
InChIInChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
InChIKeyHFNKQEVNSGCOJV-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
ACDLabs 12.01N#CCC(n1ncc(c1)c3ncnc2c3ccn2)C4CCCC4
CACTVS 3.385N#CC[C@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@H](CC#N)C4CCCC4
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)c3cnn(c3)C(CC#N)C4CCCC4
FormulaC17 H18 N6
Name(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile;
Ruxolitinib
ChEMBLCHEMBL1789941
DrugBankDB08877
ZINCZINC000043207851
PDB chain6vnk Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vnk Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L855 G856 G858 A880 M929 E930 L932 R980 N981 L983
Binding residue
(residue number reindexed from 1)		L21 G22 G24 A46 M94 E95 L97 R145 N146 L148
Annotation score1
Binding affinityBindingDB: IC50=2.8nM,EC50=12nM,Kd=0.036000nM,Ki=0.100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 R980 N981 D994
Catalytic site (residue number reindexed from 1) D141 R145 N146 D159
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
View graph for
Biological Process
External links
PDB RCSB:6vnk, PDBe:6vnk, PDBj:6vnk
PDBsum6vnk
PubMed33570945
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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