Structure of PDB 6bbu Chain A Binding Site BS01

Receptor Information
>6bbu Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPNHIA
DLKKEIEILRNLYHENIVKYKGICTENGIKLIMEFLPSGSLKEYLPKNKN
KINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFG
LTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHE
LLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDE
VYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDD7D
InChIInChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+
InChIKeyIUEWXNHSKRWHDY-PHIMTYICSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn2
CACTVS 3.385CCC[S](=O)(=O)N[CH]1C[CH](C1)N(C)c2ncnc3[nH]ccc23
CACTVS 3.385CCC[S](=O)(=O)N[C@@H]1C[C@@H](C1)N(C)c2ncnc3[nH]ccc23
ACDLabs 12.01c31nccc1c(N(C2CC(NS(CCC)(=O)=O)C2)C)ncn3
FormulaC14 H21 N5 O2 S
NameN-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
ChEMBLCHEMBL3655081
DrugBankDB14973
ZINC
PDB chain6bbu 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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PDB6bbu Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		G882 E883 A906 E957 F958 L959 N1008 L1010
Binding residue
(residue number reindexed from 1)		G16 E17 A40 E84 F85 L86 N135 L137
Annotation score1
Binding affinityMOAD: ic50=0.029uM
PDBbind-CN: -logKd/Ki=7.54,IC50=0.029uM
BindingDB: IC50=29nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021 D1040
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 D167
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:6bbu, PDBe:6bbu, PDBj:6bbu
PDBsum6bbu
PubMed29298069
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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