Structure of PDB 4d0l Chain C Binding Site BS01

Receptor Information
>4d0l Chain C (length=476) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWLLRLFESKLFDISMAISYLYNSKEPGVQAYIGNRLFCFRNEDVDFYLP
QLLNMYIHMDEDVGDAIKPYIVHRCRQSINFSLQCALLLGAYSSSRGTKL
RKLILSDRLAPEREFIKSLMAIGKRLATLPTKEQKTQRLISELSLLNHKL
PARVWLPTAGFDHHVVRVPHTQAVVLNSKDKAPYLIYVEVLECENFDTTS
VPARIPENPEDPSAVALKEPWQEKVRRIREGSPYGHLPNWRLLSVIVKCG
DDLRQELLAFQVLKQLQSIWEQERVPLWIKPYKILVISADSGMIEPVVNA
VSIHQVKKQSQLSLLDYFLQEHGSYTTEAFLSAQRNFVQSCAGYCLVCYL
LQVKDRHNGNILLDAEGHIIHIDFGFILSSSPSAFKLTTEFVDVMGGLDG
DMFNYYKMLMLQGLIAARKHMDKVVQIVEIMQQGSQLPCFHGSSTIRNLK
ERFHMSMTEEQLQLLVEQMVDGSMRS
Ligand information
Ligand ID093
InChIInChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
InChIKeyJFVNFXCESCXMBC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(\N=C1/SC(=C(N1)C)c2ccc(Cl)c(c2)S(=O)(=O)NCCO)C
OpenEye OEToolkits 1.5.0CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl
CACTVS 3.341CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C
FormulaC14 H16 Cl N3 O4 S2
NameN-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE;
PIK-93;
N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE
ChEMBLCHEMBL1229535
DrugBankDB06836
ZINCZINC000003817546
PDB chain4d0l Chain C Residue 2002 [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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PDB4d0l Structures of Pi4Kiiibeta Complexes Show Simultaneous Recruitment of Rab11 and its Effectors.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		P381 I547 K549 Y583 I595 P597 V598 L663 I673 D674
Binding residue
(residue number reindexed from 1)		P183 I246 K248 Y282 I294 P296 V297 L362 I372 D373
Annotation score1
Binding affinityBindingDB: IC50=19nM
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:4d0l, PDBe:4d0l, PDBj:4d0l
PDBsum4d0l
PubMed24876499
UniProtQ9UBF8|PI4KB_HUMAN Phosphatidylinositol 4-kinase beta (Gene Name=PI4KB)

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