Structure of PDB 6tpf Chain B Binding Site BS01

Receptor Information
>6tpf Chain B (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPHI
ADLKKEIEILRNLYHENIVKYKGICTIKLIMEFLPSGSLKEYLPKNKNKI
NLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIGDFGLT
KAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVTLHELL
TYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNCPDEVY
QLMRKCWEFQPSNRTSFQNLIEGFEALL
Ligand information
Ligand IDNTQ
InChIInChI=1S/C17H20F2N4O2/c1-8-14-11(6-13(24)21-15(14)23-22-8)9-2-4-10(5-3-9)20-16(25)12-7-17(12,18)19/h6,9-10,12H,2-5,7H2,1H3,(H,20,25)(H2,21,22,23,24)/t9-,10-,12-/m0/s1
InChIKeyOWAGRTBSGRSEOG-NHCYSSNCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2c(n[nH]1)NC(=O)C=C2C3CCC(CC3)NC(=O)[C@@H]4CC4(F)F
CACTVS 3.385Cc1[nH]nc2NC(=O)C=C([C@@H]3CC[C@H](CC3)NC(=O)[C@@H]4CC4(F)F)c12
CACTVS 3.385Cc1[nH]nc2NC(=O)C=C([CH]3CC[CH](CC3)NC(=O)[CH]4CC4(F)F)c12
OpenEye OEToolkits 2.0.7Cc1c2c(n[nH]1)NC(=O)C=C2C3CCC(CC3)NC(=O)C4CC4(F)F
FormulaC17 H20 F2 N4 O2
Name(1~{S})-2,2-bis(fluoranyl)-~{N}-[4-(3-methyl-6-oxidanylidene-2,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]cyclopropane-1-carboxamide
ChEMBLCHEMBL4639973
DrugBank
ZINC
PDB chain6tpf 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6tpf Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		G884 V889 A906 E957 F958 L959 G962 L1010 D1021
Binding residue
(residue number reindexed from 1)		G20 V25 A42 E82 F83 L84 G87 L135 D146
Annotation score1
Binding affinityMOAD: ic50=0.0064uM
BindingDB: IC50=1700nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D128 R132 N133 D146
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6tpf, PDBe:6tpf, PDBj:6tpf
PDBsum6tpf
PubMed32462873
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

[Back to BioLiP]