Structure of PDB 6aak Chain B Binding Site BS01

Receptor Information
>6aak Chain B (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQ
QRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFL
QRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVK
IADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFG
VVLYELFTYCDKSCSPSAEFLRMMGSEDVPALSRLLELLEEGQRLPAPPA
CPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWS
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 chain6aak Chain B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aak Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor
Resolution2.67 Å
Binding residue
(original residue number in PDB)		A853 M902 E903 Y904 L905 L956
Binding residue
(residue number reindexed from 1)		A39 M88 E89 Y90 L91 L142
Annotation score1
Binding affinityBindingDB: IC50=0.700000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D949 A951 R953 N954 D967
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6aak, PDBe:6aak, PDBj:6aak
PDBsum6aak
PubMed30145050
UniProtP52333|JAK3_HUMAN Tyrosine-protein kinase JAK3 (Gene Name=JAK3)

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