Structure of PDB 6tpd Chain A Binding Site BS01

Receptor Information
>6tpd Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEH
LRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYL
QKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVK
IGDFGLTKVLPQDKEFFKVKEPGESPIFWYAPESLTESKFSVASDVWSFG
VVLYELFTYIEKSKSPPAEFMRMIGNDKQGQSIVTHLIELLKNNGRLPRP
DGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand IDQZ8
InChIInChI=1S/C13H11N3O/c1-8-12-10(9-5-3-2-4-6-9)7-11(17)14-13(12)16-15-8/h2-7H,1H3,(H2,14,15,16,17)
InChIKeyLDYQYDPPCHEKQY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2c(n[nH]1)NC(=O)C=C2c3ccccc3
CACTVS 3.385Cc1[nH]nc2NC(=O)C=C(c3ccccc3)c12
FormulaC13 H11 N3 O
Name3-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one
ChEMBLCHEMBL4635464
DrugBank
ZINC
PDB chain6tpd Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tpd Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		G856 V863 A880 M929 E930 Y931 L932 G935 L983
Binding residue
(residue number reindexed from 1)		G15 V22 A39 M88 E89 Y90 L91 G94 L142
Annotation score1
Binding affinityMOAD: ic50=2.2uM
BindingDB: IC50=4200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 R980 N981 D994
Catalytic site (residue number reindexed from 1) D135 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:6tpd, PDBe:6tpd, PDBj:6tpd
PDBsum6tpd
PubMed32462873
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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