Structure of PDB 5vo6 Chain A Binding Site BS01

Receptor Information
>5vo6 Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIFEERHLKYISQLGGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDF
QREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHR
ARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADF
GLAKLLPLDKDYYVVPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYC
DKSCSPSAEFLRMMGVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCW
APSPQDRPSFSALGPQLDMLW
Ligand information
Ligand ID9J4
InChIInChI=1S/C22H27N5O/c1-21(2)18(9-10-22(21,3)24)26-19-16(20(23)28)12-25-27-13-15(11-17(19)27)14-7-5-4-6-8-14/h4-8,11-13,18,26H,9-10,24H2,1-3H3,(H2,23,28)/t18-,22+/m1/s1
InChIKeyDIFGSGNUHRNWPK-GCJKJVERSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@]1(N)CC[C@@H](Nc2c3cc(cn3ncc2C(N)=O)c4ccccc4)C1(C)C
OpenEye OEToolkits 2.0.6CC1(C(CCC1(C)N)Nc2c3cc(cn3ncc2C(=O)N)c4ccccc4)C
OpenEye OEToolkits 2.0.6C[C@@]1(CC[C@H](C1(C)C)Nc2c3cc(cn3ncc2C(=O)N)c4ccccc4)N
CACTVS 3.385C[C]1(N)CC[CH](Nc2c3cc(cn3ncc2C(N)=O)c4ccccc4)C1(C)C
ACDLabs 12.01C1CC(C(C1(N)C)(C)C)Nc2c3n(ncc2C(N)=O)cc(c3)c4ccccc4
FormulaC22 H27 N5 O
Name4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
ChEMBLCHEMBL4096145
DrugBank
ZINC
PDB chain5vo6 Chain A Residue 4000 [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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PDB5vo6 Discovery of potent and efficacious pyrrolopyridazines as dual JAK1/3 inhibitors.
Resolution2.65 Å
Binding residue
(original residue number in PDB)
V836 A853 M902 E903 Y904 L905 G908 L956
Binding residue
(residue number reindexed from 1)
V18 A35 M84 E85 Y86 L87 G90 L138
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.05,IC50=0.9nM
BindingDB: IC50=0.900000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149
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:5vo6, PDBe:5vo6, PDBj:5vo6
PDBsum5vo6
PubMed28539220
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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