Structure of PDB 6aaj Chain B Binding Site BS01

Receptor Information
>6aaj Chain B (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHLRDFER
EIEILKSLQHDNIVKYKGVCNLKLIMEYLPYGSLRDYLQAHAERIDHIKL
LQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQ
DKEYYKVKGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSK
SPPAEFMRMIGNDGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWN
NNVNQRPSFRDLALRVDQIRDNMA
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 chain6aaj 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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PDB6aaj Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor
Resolution2.37 Å
Binding residue
(original residue number in PDB)		A880 L932 L983
Binding residue
(residue number reindexed from 1)		A38 L79 L130
Annotation score1
Binding affinityBindingDB: IC50=5.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 R980 N981 D994
Catalytic site (residue number reindexed from 1) D123 R127 N128 D141
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:6aaj, PDBe:6aaj, PDBj:6aaj
PDBsum6aaj
PubMed30145050
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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