Structure of PDB 5euq Chain E Binding Site BS01

Receptor Information
>5euq Chain E (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWLLRLFESKLFDISMAISYLYNSKEPGVQAYIGNRLFCFRNEDVDFYLP
QLLNMYIHMDEDVGDAIKPYIVHRCRQSINFSLQCALLLGAYSSRGTKLR
KLILSRLAPEREFIKSLMAIGKRLATLPTKEQKTQRLISELSLLNHKLPA
RVWLPTAGFDHHVVRVPHTQAVVLNSKDKAPYLIYVEVLECENFDTTSVP
ARIPPSAVALKEPWQEKVRRIREGSPYGHLPNWRLLSVIVKCGDDLRQEL
LAFQVLKQLQSIWEQERVPLWIKPYKILVISADSGMIEPVVNAVSIHQVK
KQSQLSLLDYFLQEHGSYTTEAFLSAQRNFVQSCAGYCLVCYLLQVKDRH
NGNILLDAEGHIIHIDFGFILSSSPKLTTEFVDVMGGLDGDMFNYYKMLM
LQGLIAARKHMDKVVQIVEIMQQGSQLPCFHGSSTIRNLKERFHMSMTEE
QLQLLVEQMVDGSM
Ligand information
Ligand ID5S8
InChIInChI=1S/C23H27N3O5S2/c1-14-21(32-23(24-14)25-22(28)15-5-3-4-6-15)16-7-12-19(31-2)20(13-16)33(29,30)26-17-8-10-18(27)11-9-17/h7-13,15,26-27,29-30H,3-6H2,1-2H3,(H,24,25,28)
InChIKeyCBCKCOMPEQUVAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)NC(=O)C2CCCC2)c3ccc(c(c3)S(Nc4ccc(cc4)O)(O)O)OC
CACTVS 3.385COc1ccc(cc1[S](O)(O)Nc2ccc(O)cc2)c3sc(NC(=O)C4CCCC4)nc3C
FormulaC23 H27 N3 O5 S2
Name~{N}-[5-[3-[[(4-hydroxyphenyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-4-methoxy-phenyl]-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
ChEMBL
DrugBank
ZINCZINC000584905157
PDB chain5euq Chain E Residue 1003 [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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PDB5euq Design and Structural Characterization of Potent and Selective Inhibitors of Phosphatidylinositol 4 Kinase III beta.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		P381 I547 K549 Y583 I595 P597 V598 A601 G660 L663 I673
Binding residue
(residue number reindexed from 1)		P181 I239 K241 Y275 I287 P289 V290 A293 G352 L355 I365
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.67: 1-phosphatidylinositol 4-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0046854 phosphatidylinositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5euq, PDBe:5euq, PDBj:5euq
PDBsum5euq
PubMed26885694
UniProtQ9UBF8|PI4KB_HUMAN Phosphatidylinositol 4-kinase beta (Gene Name=PI4KB)

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