Structure of PDB 6aam Chain A Binding Site BS01

Receptor Information
>6aam Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTVFHKRYLKKIRDLGGKVSLYCYDPTNTGEMVAVKALDAGPQHRSGWK
QEIDILRTLYHEHIIKYKGCCEDAGAASLQLVMEYVPLGSLRDYLPRHSI
GLAQLLLFAQQICEGMAYLHAQHYIHRNLAARNVLLDNDRLVKIGDFGLA
KAVPPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQSPPTKFL
ELIGLAQGQMTVLRLTELLERGERLPRPDKCPAEVYHLMKNCWETEASFR
PTFENLIPILKTVHEKYQG
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 chain6aam Chain A 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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PDB6aam Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor
Resolution1.98 Å
Binding residue
(original residue number in PDB)		L903 A928 I960 E979 Y980 V981 G984 L1030 D1041
Binding residue
(residue number reindexed from 1)		L16 A35 I65 E84 Y85 V86 G89 L135 D146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.32,IC50=4.8nM
BindingDB: IC50=4.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) N1023 A1025 R1027 N1028 D1041 P1064
Catalytic site (residue number reindexed from 1) N128 A130 R132 N133 D146 P155
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6aam, PDBe:6aam, PDBj:6aam
PDBsum6aam
PubMed30145050
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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