Structure of PDB 6vsn Chain B Binding Site BS01

Receptor Information
>6vsn Chain B (length=291) 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
DGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand IDRG4
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-/m0/s1
InChIKeyHFNKQEVNSGCOJV-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N#CC[CH](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)c3cnn(c3)[C@@H](CC#N)C4CCCC4
CACTVS 3.385N#CC[C@@H](C1CCCC1)n2cc(cn2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)c3cnn(c3)C(CC#N)C4CCCC4
ACDLabs 12.01c4(c1ncnc2nccc12)cnn(C(CC#N)C3CCCC3)c4
FormulaC17 H18 N6
Name(3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
ChEMBLCHEMBL1287854
DrugBank
ZINCZINC000063539381
PDB chain6vsn Chain B Residue 1201 [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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PDB6vsn Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L855 G856 G858 V863 A880 M929 E930 L932 R980 N981 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L14 G15 G17 V22 A39 M88 E89 L91 R139 N140 L142 G152 D153
Annotation score1
Binding affinityBindingDB: IC50=<20.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 R980 N981 D994
Catalytic site (residue number reindexed from 1) D135 R139 N140 D153
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:6vsn, PDBe:6vsn, PDBj:6vsn
PDBsum6vsn
PubMed33570945
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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