Structure of PDB 5hez Chain C Binding Site BS03

Receptor Information
>5hez Chain C (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEH
LRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYL
QKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVK
IGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFG
VVLYELFTYIEKSKSAPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRP
DGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID1M3
InChIInChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
InChIKeyJVDOKQYTTYUYDV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C)n3)cc2
OpenEye OEToolkits 1.7.6Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)N4CCN(CC4)C
ACDLabs 12.01O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc3ccc(cc3)N4CCN(C)CC4
FormulaC26 H35 N7 O2 S
NameN-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide
ChEMBLCHEMBL1995703
DrugBank
ZINCZINC000063539888
PDB chain5hez Chain C Residue 1201 [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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PDB5hez Resolving TYK2 locus genotype-to-phenotype differences in autoimmunity.
Resolution2.66 Å
Binding residue
(original residue number in PDB)		L855 G856 G858 V863 A880 M929 Y931 L932 G935 L983 D994
Binding residue
(residue number reindexed from 1)		L14 G15 G17 V22 A39 M88 Y90 L91 G94 L142 D153
Annotation score1
Binding affinityBindingDB: IC50=6.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153 S175
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:5hez, PDBe:5hez, PDBj:5hez
PDBsum5hez
PubMed27807284
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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