Structure of PDB 6tpe Chain A Binding Site BS01

Receptor Information
>6tpe Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVDPTHFEKRFLKRIRDLGEGHFGKVELCRYDPEGDNTGEQVAVKSLKPN
HIADLKKEIEILRNLYHENIVKYKGICTGNGIKLIMEFLPSGSLKEYLPK
NKNKINLKQQLKYAVQICKGMDYLGSRQYVHRDLAARNVLVESEHQVKIG
DFGLTKAIETDKEYYTVKDDRDSPVFWYAPECLMQSKFYIASDVWSFGVT
LHELLTYCDSDSSPMALFLKMIGPTHGQMTVTRLVNTLKEGKRLPCPPNC
PDEVYQLMRKCWEFQPSNRTSFQNLIEGFEALL
Ligand information
Ligand IDNTW
InChIInChI=1S/C15H18N4O/c1-9-14-12(8-13(20)17-15(14)19-18-9)11-4-2-10(3-5-11)6-7-16/h8,10-11H,2-6H2,1H3,(H2,17,18,19,20)/t10-,11-
InChIKeyZPCWQNHNXIMUEY-XYPYZODXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1n[nH]c2NC(=O)C=C([C@H]3CC[C@@H](CC3)CC#N)c12
OpenEye OEToolkits 2.0.7Cc1c2c([nH]n1)NC(=O)C=C2C3CCC(CC3)CC#N
CACTVS 3.385Cc1n[nH]c2NC(=O)C=C([CH]3CC[CH](CC3)CC#N)c12
FormulaC15 H18 N4 O
Name2-[4-(3-methyl-6-oxidanylidene-1,7-dihydropyrazolo[3,4-b]pyridin-4-yl)cyclohexyl]ethanenitrile
ChEMBLCHEMBL4645814
DrugBank
ZINC
PDB chain6tpe 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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PDB6tpe Fragment-Based Discovery of Pyrazolopyridones as JAK1 Inhibitors with Excellent Subtype Selectivity.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		V889 A906 E957 F958 L959 N1008 L1010
Binding residue
(residue number reindexed from 1)		V26 A43 E87 F88 L89 N138 L140
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1003 R1007 N1008 D1021
Catalytic site (residue number reindexed from 1) D133 R137 N138 D151
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:6tpe, PDBe:6tpe, PDBj:6tpe
PDBsum6tpe
PubMed32462873
UniProtP23458|JAK1_HUMAN Tyrosine-protein kinase JAK1 (Gene Name=JAK1)

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