Structure of PDB 4d0m Chain W Binding Site BS01

Receptor Information
>4d0m Chain W (length=470) 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
ARIPENPSAVALKEPWQEKVRRIREGSPYGHLPNWRLLSVIVKCGDDLRQ
ELLAFQVLKQLQSIWEQERVPLWIKPYKILVISADSGMIEPVVNAVSIHQ
VKKQSQLSLLDYFLQEHGSYTTEAFLSAQRNFVQSCAGYCLVCYLLQVKD
RHNGNILLDAEGHIIHIDFGFILSSSSAFKLTTEFVDVMGGLDGDMFNYY
KMLMLQGLIAARKHMDKVVQIVEIMQQGSQLPCFHGSSTIRNLKERFHMS
MTEEQLQLLVEQMVDGSMRS
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 chain4d0m Chain W 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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PDB4d0m Structures of Pi4Kiiibeta Complexes Show Simultaneous Recruitment of Rab11 and its Effectors.
Resolution6.0 Å
Binding residue
(original residue number in PDB)		I547 K549 Y583 I595 P597 V598 D674
Binding residue
(residue number reindexed from 1)		I241 K243 Y277 I289 P291 V292 D368
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:4d0m, PDBe:4d0m, PDBj:4d0m
PDBsum4d0m
PubMed24876499
UniProtQ9UBF8|PI4KB_HUMAN Phosphatidylinositol 4-kinase beta (Gene Name=PI4KB)

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