Structure of PDB 4rio Chain A Binding Site BS01

Receptor Information
>4rio Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQ
QRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFL
QRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVK
IADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFG
VVLYELFTYCDKSCSPSAEFLRMMGSERDVPALSRLLELLEEGQRLPAPP
ACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLW
Ligand information
Ligand ID3QX
InChIInChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1
InChIKeyUPBRYBJZTWHUQK-RISCZKNCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(CCCC1Nc2c3cccn3ncc2C(=O)N)F
CACTVS 3.385C[C]1(F)CCC[CH]1Nc2c3cccn3ncc2C(N)=O
OpenEye OEToolkits 1.7.6C[C@@]1(CCC[C@H]1Nc2c3cccn3ncc2C(=O)N)F
ACDLabs 12.01FC3(C)CCCC3Nc1c2cccn2ncc1C(=O)N
CACTVS 3.385C[C@]1(F)CCC[C@H]1Nc2c3cccn3ncc2C(N)=O
FormulaC14 H17 F N4 O
Name4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide
ChEMBLCHEMBL3359927
DrugBank
ZINCZINC000203810743
PDB chain4rio 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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PDB4rio Discovery of pyrrolo[1,2-b]pyridazine-3-carboxamides as Janus kinase (JAK) inhibitors.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		G829 A853 M902 E903 Y904 L905 G908 N954 L956
Binding residue
(residue number reindexed from 1)		G15 A39 M88 E89 Y90 L91 G94 N140 L142
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,IC50=1nM
BindingDB: IC50=1.000000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153
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
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Biological Process
External links
PDB RCSB:4rio, PDBe:4rio, PDBj:4rio
PDBsum4rio
PubMed25453808
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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