Structure of PDB 6n77 Chain B Binding Site BS01
Receptor Information
>6n77 Chain B (length=279) Species:
9606
(Homo sapiens) [
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VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKHIA
DLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSGSLKEYLPKNKNKI
NLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLT
KAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELL
TYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVY
QLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID
KEJ
InChI
InChI=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)
InChIKey
PBBLZBUJHLNSRL-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.6
Cn1cc(c(n1)c2cc(ccc2OC)Cl)NC(=O)c3cnn4c3nccc4
ACDLabs 12.01
c1(cc(Cl)ccc1OC)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
CACTVS 3.385
COc1ccc(Cl)cc1c2nn(C)cc2NC(=O)c3cnn4cccnc34
Formula
C18 H15 Cl N6 O2
Name
N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL
CHEMBL2178801
DrugBank
ZINC
ZINC000095574031
PDB chain
6n77 Chain B Residue 1202 [
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Receptor-Ligand Complex Structure
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PDB
6n77
Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Resolution
1.64 Å
Binding residue
(original residue number in PDB)
L881 G882 G887 V889 A906 M956 L959 E966 L1010 D1021
Binding residue
(residue number reindexed from 1)
L17 G18 G23 V25 A42 M81 L84 E91 L135 D146
Annotation score
1
Binding affinity
MOAD
: Ki=0.57nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D1003 A1005 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1)
D128 A130 R132 N133 D146
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:6n77
,
PDBe:6n77
,
PDBj:6n77
PDBsum
6n77
PubMed
30981576
UniProt
P23458
|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)
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