Structure of PDB 6n77 Chain A Binding Site BS01

Receptor Information
>6n77 Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPNHI
ADLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSGSLKEYLPKNKNK
INLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGL
TKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHEL
LTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEV
YQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDKEJ
InChIInChI=1S/C18H15ClN6O2/c1-24-10-14(16(23-24)12-8-11(19)4-5-15(12)27-2)22-18(26)13-9-21-25-7-3-6-20-17(13)25/h3-10H,1-2H3,(H,22,26)
InChIKeyPBBLZBUJHLNSRL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)c2cc(ccc2OC)Cl)NC(=O)c3cnn4c3nccc4
ACDLabs 12.01c1(cc(Cl)ccc1OC)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
CACTVS 3.385COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cnn4cccnc34
FormulaC18 H15 Cl N6 O2
NameN-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL2178801
DrugBank
ZINCZINC000095574031
PDB chain6n77 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6n77 Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		L881 G882 G887 V889 A906 M956 L959 E966 L1010 G1020 D1021
Binding residue
(residue number reindexed from 1)		L16 G17 G22 V24 A41 M82 L85 E92 L136 G146 D147
Annotation score1
Binding affinityMOAD: Ki=0.57nM
PDBbind-CN: -logKd/Ki=9.24,Ki=0.57nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D129 A131 R133 N134 D147
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:6n77, PDBe:6n77, PDBj:6n77
PDBsum6n77
PubMed30981576
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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