Structure of PDB 3e62 Chain A Binding Site BS01

Receptor Information
>3e62 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]
RDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHST
EEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLR
DYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENEN
RVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVW
SFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRL
PRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMA
Ligand information
Ligand ID5B1
InChIInChI=1S/C7H6BrN3/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H3,9,10,11)
InChIKeyOMPYFDJVSAMSMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1Br)c(n[nH]2)N
ACDLabs 10.04Brc1cc2c(cc1)nnc2N
CACTVS 3.341Nc1n[nH]c2ccc(Br)cc12
FormulaC7 H6 Br N3
Name5-bromo-1H-indazol-3-amine
ChEMBLCHEMBL465091
DrugBank
ZINCZINC000000332240
PDB chain3e62 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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PDB3e62 Fragment-based discovery of JAK-2 inhibitors.
Resolution1.922 Å
Binding residue
(original residue number in PDB)		V863 A880 M929 E930 Y931 L932 L983
Binding residue
(residue number reindexed from 1)		V25 A42 M91 E92 Y93 L94 L145
Annotation score1
Binding affinityMOAD: ic50=40.9uM
PDBbind-CN: -logKd/Ki=4.39,IC50=40.9uM
BindingDB: IC50=40900nM
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:3e62, PDBe:3e62, PDBj:3e62
PDBsum3e62
PubMed19019674
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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