Structure of PDB 4e20 Chain A Binding Site BS01

Receptor Information
>4e20 Chain A (length=282) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKEGCG
PQLRSGWQREIEILRTLYHEHIVKYKGCCEDSVQLVMEYVPLGSLRDYLP
RHCVGLAQLLLFAQQICEGMAYLHAQHYIHRALAARNVLLDNDRLVKIGD
FGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKECKFYYASDVWSFGVTL
YELLTYCDSNQSPHTKFTELIGQMTVLRLTELLERGERLPRPDRCPCEIY
HLMKNCWETEASFRPTFQNLVPILQTAQEKYQ
Ligand information
Ligand ID0MY
InChIInChI=1S/C19H15ClN4O2S/c20-14-2-1-3-16(11-14)27(25,26)24-15-7-4-12(5-8-15)13-6-9-18-17(10-13)19(21)23-22-18/h1-11,24H,(H3,21,22,23)
InChIKeyAZLVHYHHBLHABI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1n[nH]c2ccc(cc12)c3ccc(N[S](=O)(=O)c4cccc(Cl)c4)cc3
ACDLabs 12.01Clc1cccc(c1)S(=O)(=O)Nc4ccc(c2cc3c(cc2)nnc3N)cc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)N
FormulaC19 H15 Cl N4 O2 S
NameN-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000095920709
PDB chain4e20 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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PDB4e20 Enabling structure-based drug design of Tyk2 through co-crystallization with a stabilizing aminoindazole inhibitor.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L899 G900 E901 G902 G905 K906 V907 A924 K926 Y976 V977 R1023 N1024 L1026 D1037
Binding residue
(residue number reindexed from 1)		L16 G17 E18 G19 G22 K23 V24 A41 K43 Y89 V90 R136 N137 L139 D150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,IC50=6nM
Enzymatic activity
Catalytic site (original residue number in PDB) A1019 A1021 R1023 N1024 D1037 S1059
Catalytic site (residue number reindexed from 1) A132 A134 R136 N137 D150 S172
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:4e20, PDBe:4e20, PDBj:4e20
PDBsum4e20
PubMed22995073
UniProtQ9R117|TYK2_MOUSE Non-receptor tyrosine-protein kinase TYK2 (Gene Name=Tyk2)

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