Structure of PDB 3krr Chain A Binding Site BS01

Receptor Information
>3krr Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHST
EEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLR
DYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENEN
RVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVW
SFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRL
PRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA
Ligand information
Ligand IDDQX
InChIInChI=1S/C27H28F2N6O/c28-23-12-18(13-24(29)22(23)17-34-8-10-36-11-9-34)21-2-1-3-25-27(21)33-26(15-31-25)19-14-32-35(16-19)20-4-6-30-7-5-20/h1-3,12-16,20,30H,4-11,17H2
InChIKeyIBPVXAOOVUAOKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6
OpenEye OEToolkits 1.7.0c1cc(c2c(c1)ncc(n2)c3cnn(c3)C4CCNCC4)c5cc(c(c(c5)F)CN6CCOCC6)F
FormulaC27 H28 F2 N6 O
Name8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(1-piperidin-4-yl-1H-pyrazol-4-yl)quinoxaline
ChEMBLCHEMBL1092926
DrugBank
ZINCZINC000049070412
PDB chain3krr Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3krr Potent and Selective Inhibition of Polycythemia by the Quinoxaline JAK2 Inhibitor NVP-BSK805
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L855 G856 G858 V863 A880 M929 Y931 L932 P933 G935 N981 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L17 G18 G20 V25 A42 M91 Y93 L94 P95 G97 N143 L145 G155 D156
Annotation score1
Binding affinityMOAD: ic50=0.48nM
PDBbind-CN: -logKd/Ki=9.32,IC50=0.48nM
BindingDB: Kd=42000nM,IC50=7.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156 S178
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:3krr, PDBe:3krr, PDBj:3krr
PDBsum3krr
PubMed20587663
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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