Structure of PDB 6n7c Chain B Binding Site BS01

Receptor Information
>6n7c Chain B (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPHI
ADLKKEIEILRNLYHENIVKYKGICTGIKLIMEFLPSGSLKEYLPKNKNK
INLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGL
TKAIETDKEYYTVKSPVFWYAPECLMQSKFYIASDVWSFGVTLHELLTYC
DSDSSPMALFLKMIGPQMTVTRLVNTLKEGKRLPCPPNCPDEVYQLMRKC
WEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand IDKF1
InChIInChI=1S/C21H16N6O2/c1-29-18-10-14-6-3-2-5-13(14)9-15(18)19-17(12-23-26-19)25-21(28)16-11-24-27-8-4-7-22-20(16)27/h2-12H,1H3,(H,23,26)(H,25,28)
InChIKeyLGRPDWKAHUIEOE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2ccccc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45
OpenEye OEToolkits 2.0.6COc1cc2ccccc2cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5
ACDLabs 12.01c4cccc5cc(c1nncc1NC(=O)c2c3ncccn3nc2)c(cc45)OC
FormulaC21 H16 N6 O2
NameN-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL4742382
DrugBank
ZINC
PDB chain6n7c Chain B Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6n7c Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		L881 G882 V889 A906 K908 M956 L959 E966 L1010 G1020
Binding residue
(residue number reindexed from 1)		L17 G18 V25 A42 K44 M82 L85 E92 L136 G146
Annotation score1
Binding affinityMOAD: Ki=0.67nM
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:6n7c, PDBe:6n7c, PDBj:6n7c
PDBsum6n7c
PubMed30981576
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

[Back to BioLiP]