Structure of PDB 4aqc Chain A Binding Site BS01

Receptor Information
>4aqc Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEH
LRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYL
QKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVK
IGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFG
VVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRP
DGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID88A
InChIInChI=1S/C23H23N5O3S/c1-32(29,30)20-10-4-17(5-11-20)21-3-2-12-28-22(21)25-23(26-28)24-18-6-8-19(9-7-18)27-13-15-31-16-14-27/h2-12H,13-16H2,1H3,(H,24,26)
InChIKeyUUVZHZJBZYONMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CS(=O)(=O)c1ccc(cc1)c2cccn3c2nc(n3)Nc4ccc(cc4)N5CCOCC5
ACDLabs 12.01O=S(=O)(c1ccc(cc1)c2cccn3nc(nc23)Nc5ccc(N4CCOCC4)cc5)C
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCOCC5)nc23
FormulaC23 H23 N5 O3 S
Name8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-morpholin-4-yl-phenyl)-amine
ChEMBLCHEMBL2062803
DrugBank
ZINCZINC000068247682
PDB chain4aqc Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aqc A Selective, Orally Bioavailable 1,2,4-Triazolo[1,5-A]Pyridine-Based Inhibitor of Janus Kinase 2 for Use in Anticancer Therapy: Discovery of Cep-33779.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L855 G856 K857 G858 V863 A880 V911 M929 Y931 L932 G935 L983 G993
Binding residue
(residue number reindexed from 1)		L14 G15 K16 G17 V22 A39 V70 M88 Y90 L91 G94 L142 G152
Annotation score1
Binding affinityMOAD: ic50=0.9nM
PDBbind-CN: -logKd/Ki=9.05,IC50=0.9nM
BindingDB: IC50=0.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153 S175
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:4aqc, PDBe:4aqc, PDBj:4aqc
PDBsum4aqc
PubMed22594690
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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