Structure of PDB 4gl9 Chain C Binding Site BS01

Receptor Information
>4gl9 Chain C (length=284) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSNLRLIMEYLPYGSLRDYLQKHKE
RIDHKKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFG
LTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYE
LFTYIEKSKSPPVEFMRMIGNDKQGQMIVFHLIELLKSNGRLPRPEGCPD
EIYVIMTECWNNNVSQRPSFRDLSLRVDQIRDSI
Ligand information
Ligand IDIZA
InChIInChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
InChIKeyVNDWQCSOSCCWIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C4NC=Cc3c1c(nc(n1)C(C)(C)C)c2ccc(F)cc2c34
CACTVS 3.341CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1
OpenEye OEToolkits 1.5.0CC(C)(C)c1[nH]c2c3c(c4cc(ccc4c2n1)F)C(=O)NC=C3
FormulaC18 H16 F N3 O
Name2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE;
2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE
ChEMBLCHEMBL21156
DrugBankDB04716
ZINCZINC000012504479
PDB chain4gl9 Chain C Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gl9 SOCS3 binds specific receptor-JAK complexes to control cytokine signaling by direct kinase inhibition.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		L855 K857 G858 A880 M929 E930 L983 D994
Binding residue
(residue number reindexed from 1)		L13 K15 G16 A38 M83 E84 L137 D148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N981 D994
Catalytic site (residue number reindexed from 1) N135 D148
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:4gl9, PDBe:4gl9, PDBj:4gl9
PDBsum4gl9
PubMed23454976
UniProtQ62120|JAK2_MOUSE Tyrosine-protein kinase JAK2 (Gene Name=Jak2)

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