Structure of PDB 4hge Chain B Binding Site BS01

Receptor Information
>4hge Chain B (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHST
EEHLRDFEREIEILKSLQHDNIVKYKGVCYSNLKLIMEYLPYGSLRDYLQ
KHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKI
GDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGV
VLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPD
GCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID15V
InChIInChI=1S/C17H13ClN6O/c1-11-8-15(24(22-11)13-5-2-4-12(18)9-13)21-17(25)14-10-20-23-7-3-6-19-16(14)23/h2-10H,1H3,(H,21,25)
InChIKeyYLBXBHSEZZNJPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(n(n1)c2cccc(c2)Cl)NC(=O)c3cnn4c3nccc4
ACDLabs 12.01Clc1cccc(c1)n2nc(cc2NC(=O)c3c4ncccn4nc3)C
CACTVS 3.370Cc1cc(NC(=O)c2cnn3cccnc23)n(n1)c4cccc(Cl)c4
FormulaC17 H13 Cl N6 O
NameN-[1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL2178806
DrugBank
ZINC
PDB chain4hge 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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PDB4hge Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L855 V863 A880 M929 L932 L983
Binding residue
(residue number reindexed from 1)		L17 V25 A42 M87 L90 L141
Annotation score1
Binding affinityMOAD: Ki=11.9nM
BindingDB: Ki=11.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 S174
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:4hge, PDBe:4hge, PDBj:4hge
PDBsum4hge
PubMed23061660
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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