Structure of PDB 6aah Chain B Binding Site BS01

Receptor Information
>6aah Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPNH
IADLKKEIEILRNLYHENIVKYKGICTEDGGNGIKLIMEFLPSGSLKEYL
PKNKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVK
IGDFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFG
VTLHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPP
NCPDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALLK
Ligand information
Ligand ID9T6
InChIInChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10-,11+,14-,18-
InChIKeyDREIJXJRTLTGJC-ZKVNVPQCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c[nH]c2c1c(c(cn2)C(=O)N)NC3C4CC5CC3CC(C5)(C4)O
CACTVS 3.385NC(=O)c1cnc2[nH]ccc2c1N[CH]3[CH]4CC5C[CH]3CC(O)(C5)C4
OpenEye OEToolkits 2.0.6c1c[nH]c2c1c(c(cn2)C(=O)N)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O
CACTVS 3.385NC(=O)c1cnc2[nH]ccc2c1N[C@@H]3[C@@H]4CC5C[C@H]3CC(O)(C5)C4
FormulaC18 H22 N4 O2
Name4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000146784326
PDB chain6aah Chain B Residue 1201 [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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PDB6aah Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor
Resolution1.83 Å
Binding residue
(original residue number in PDB)		L881 A906 M956 E957 F958 L959 G962 R1007 N1008 L1010
Binding residue
(residue number reindexed from 1)		L17 A42 M88 E89 F90 L91 G94 R139 N140 L142
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.41,IC50=3.9nM
BindingDB: IC50=3.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 A1005 R1007 N1008 D1021
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
View graph for
Biological Process
External links
PDB RCSB:6aah, PDBe:6aah, PDBj:6aah
PDBsum6aah
PubMed30145050
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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