Structure of PDB 4e1z Chain A Binding Site BS01

Receptor Information
>4e1z Chain A (length=288) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKEGC
GPQLRSGWQREIEILRTLYHEHIVKYKGCCEDKSVQLVMEYVPLGSLRDY
LPRHCVGLAQLLLFAQQICEGMAYLHAQHYIHRALAARNVLLDNDRLVKI
GDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKECKFYYASDVWSFGV
TLYELLTYCDSNQSPHTKFTELIGHTQGQMTVLRLTELLERGERLPRPDR
CPCEIYHLMKNCWETEASFRPTFQNLVPILQTAQEKYQ
Ligand information
Ligand ID0MX
InChIInChI=1S/C24H17ClN4O4S/c25-17-3-1-4-19(14-17)34(31,32)29-18-9-6-15(7-10-18)16-8-11-21-20(13-16)23(28-27-21)26-24(30)22-5-2-12-33-22/h1-14,29H,(H2,26,27,28,30)
InChIKeyLBIIPAPYSBCHHH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Clc1cccc(c1)[S](=O)(=O)Nc2ccc(cc2)c3ccc4[nH]nc(NC(=O)c5occc5)c4c3
ACDLabs 12.01O=C(Nc3nnc4ccc(c2ccc(NS(=O)(=O)c1cccc(Cl)c1)cc2)cc34)c5occc5
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)S(=O)(=O)Nc2ccc(cc2)c3ccc4c(c3)c(n[nH]4)NC(=O)c5ccco5
FormulaC24 H17 Cl N4 O4 S
NameN-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]furan-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000095920710
PDB chain4e1z Chain A 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]
PDB4e1z Enabling structure-based drug design of Tyk2 through co-crystallization with a stabilizing aminoindazole inhibitor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R897 L899 G900 E901 G902 G905 K906 V907 A924 E975 Y976 V977 P978 G980 R1023 N1024 L1026 D1037
Binding residue
(residue number reindexed from 1)		R15 L17 G18 E19 G20 G23 K24 V25 A42 E90 Y91 V92 P93 G95 R138 N139 L141 D152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.52,IC50<3nM
Enzymatic activity
Catalytic site (original residue number in PDB) A1019 A1021 R1023 N1024 D1037 S1059
Catalytic site (residue number reindexed from 1) A134 A136 R138 N139 D152 S174
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:4e1z, PDBe:4e1z, PDBj:4e1z
PDBsum4e1z
PubMed22995073
UniProtQ9R117|TYK2_MOUSE Non-receptor tyrosine-protein kinase TYK2 (Gene Name=Tyk2)

[Back to BioLiP]