Structure of PDB 5knj Chain A Binding Site BS01

Receptor Information
>5knj Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKEIKKEQLSGSPWILLRENEVSTLYKGEYHRAPVAIKVFKKAIVRQTFN
KEIKTMKKFESPNILRIFGICIDETVTPPQFSIVMEYCELGTLRELLDRE
KDLTLGKRMVLVLGAARGLYRLHHSEAPELHGKIRSSNFLVTQGYQVKLA
GFDRVKSTAYLSPQELEDVFYQYDVKSEIYSFGIVLWEIATGDIPFQGCN
SEKIRKLVAVKRQQEPLGEDCPSELREIIDECRAHDPSVRPSVDEILKKL
ST
Ligand information
Ligand ID6UX
InChIInChI=1S/C25H22F3N7O4S/c1-35(22-13-14-30-23(34-22)31-18-3-2-4-21(15-18)40(29,37)38)19-9-5-16(6-10-19)32-24(36)33-17-7-11-20(12-8-17)39-25(26,27)28/h2-15H,1H3,(H2,29,37,38)(H,30,31,34)(H2,32,33,36)
InChIKeySNRUTMWCDZHKKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CN(c1ccc(cc1)NC(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccnc(n3)Nc4cccc(c4)S(=O)(=O)N
CACTVS 3.385CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c3ccnc(Nc4cccc(c4)[S](N)(=O)=O)n3
FormulaC25 H22 F3 N7 O4 S
Name1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea
ChEMBLCHEMBL188381
DrugBank
ZINCZINC000003925087
PDB chain5knj Chain A Residue 501 [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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PDB5knj ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		L217 E250 M254 L263 M283 Y285 C286 G289 E293 L338 A348 G349
Binding residue
(residue number reindexed from 1)		L25 E52 M56 L65 M85 Y87 C88 G91 E95 L140 A150 G151
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.94,Kd=116nM
BindingDB: Kd=9300nM
Enzymatic activity
Catalytic site (original residue number in PDB) K331 S335 N336 G349
Catalytic site (residue number reindexed from 1) K133 S137 N138 G151
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein 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:5knj, PDBe:5knj, PDBj:5knj
PDBsum5knj
PubMed27832137
UniProtQ8NB16|MLKL_HUMAN Mixed lineage kinase domain-like protein (Gene Name=MLKL)

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