Structure of PDB 4f08 Chain B Binding Site BS01

Receptor Information
>4f08 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]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQ
KHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKI
GDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGV
VLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPD
GCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID1RS
InChIInChI=1S/C13H15N5/c1-4-14-5-2-9(1)18-8-17-11-7-16-13-10(12(11)18)3-6-15-13/h3,6-9,14H,1-2,4-5H2,(H,15,16)
InChIKeyVTICMARMQUNXBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c[nH]c2c1c3c(cn2)ncn3C4CCNCC4
ACDLabs 12.01n4c1nccc1c2c(ncn2C3CCNCC3)c4
CACTVS 3.370C1CC(CCN1)n2cnc3cnc4[nH]ccc4c23
FormulaC13 H15 N5
Name1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
ChEMBLCHEMBL2152306
DrugBank
ZINCZINC000095571888
PDB chain4f08 Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f08 Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
Resolution2.82 Å
Binding residue
(original residue number in PDB)		L855 A880 Y931 L932 L983
Binding residue
(residue number reindexed from 1)		L13 A38 Y89 L90 L141
Annotation score1
Binding affinityBindingDB: Ki=250nM,EC50=>8800nM
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:4f08, PDBe:4f08, PDBj:4f08
PDBsum4f08
PubMed22698084
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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