Structure of PDB 5f1z Chain A Binding Site BS01

Receptor Information
>5f1z Chain A (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKSG
WKQEIDILRTLYHEHIIKYKGCCEDKSLQLVMEYVPLGSLRDYLPRHSIG
LAQLLLFAQQICEGMAYLHSQHYIHRNLAARNVLLDNDRLVKIGDFGLAK
AVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLT
HCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPCEVYH
LMKNCWETEASFRPTFENLIPILKTVHEKYH
Ligand information
Ligand ID5U3
InChIInChI=1S/C18H26N6O2/c1-9(2)10(3)24-8-11(15-14(17(24)25)16(19)21-20-15)12-7-13(18(4,5)26)23(6)22-12/h7-10,26H,1-6H3,(H3,19,20,21)/t10-/m0/s1
InChIKeyMUDVASGRHKWSTJ-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)C(C)N1C=C(c2c(c(n[nH]2)N)C1=O)c3cc(n(n3)C)C(C)(C)O
CACTVS 3.385CC(C)[CH](C)N1C=C(c2cc(n(C)n2)C(C)(C)O)c3[nH]nc(N)c3C1=O
OpenEye OEToolkits 2.0.4C[C@@H](C(C)C)N1C=C(c2c(c(n[nH]2)N)C1=O)c3cc(n(n3)C)C(C)(C)O
CACTVS 3.385CC(C)[C@H](C)N1C=C(c2cc(n(C)n2)C(C)(C)O)c3[nH]nc(N)c3C1=O
FormulaC18 H26 N6 O2
Name3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one
ChEMBL
DrugBank
ZINCZINC000224387620
PDB chain5f1z Chain A Residue 1200 [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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PDB5f1z Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		L903 V911 A928 Y980 V981 P982 G984 L1030
Binding residue
(residue number reindexed from 1)		L18 V26 A43 Y84 V85 P86 G88 L134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.68,IC50=2.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) N1023 A1025 R1027 N1028 D1041 P1064
Catalytic site (residue number reindexed from 1) N127 A129 R131 N132 D145 P168
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:5f1z, PDBe:5f1z, PDBj:5f1z
PDBsum5f1z
PubMed26701356
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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