Structure of PDB 4j7q Chain A Binding Site BS01

Receptor Information
>4j7q Chain A (length=322) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNLINIDKPIKELPASIAIPKEKPLTGEQQKMYDEVLKHFSNPDLKVYTS
EKNKSEDDLKPLEEEEKAWLTRECFLRYLRATKWVLKDCIDRITMTLAWR
REFGISHLGEEHGDKITADLVAVENESGKQVILGYENDARPILYLKPGRQ
NTKTSHRQVQHLVFMLERVIDFMPAGQDSLALLIDFKDYPDVPKVPGVGK
EVLHILQTHYPERLGKALLTNIPWLAWTFLKLIHPFIDPLTREKLVFDEP
FVKYVPKNELDSLYGGDLKFKYNHDVYWPALVETAREKRDHYFKRFQSFG
GIVGLSEVDLRGTHEKLLYPVK
Ligand information
Ligand IDB7N
InChIInChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1
InChIKeyYOBFISPJJWPPTK-BAAZTTAESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
FormulaC45 H85 O13 P
Name(1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
ChEMBL
DrugBank
ZINCZINC000150349236
PDB chain4j7q Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4j7q Structural determinants for phosphatidylinositol recognition by Sfh3 and substrate-induced dimer-monomer transition during lipid transfer cycles.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		A96 R107 Q165 Q173 L177 V225 L229 Y233 E235 R236 L237 A249
Binding residue
(residue number reindexed from 1)		A81 R92 Q150 Q158 L162 V202 L206 Y210 E212 R213 L214 A226
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008526 phosphatidylinositol transfer activity
GO:0032934 sterol binding
GO:0042802 identical protein binding
Biological Process
GO:0006869 lipid transport
GO:0008654 phospholipid biosynthetic process
GO:0009410 response to xenobiotic stimulus
GO:0015914 phospholipid transport
GO:0016126 sterol biosynthetic process
GO:0043942 negative regulation of sexual sporulation resulting in formation of a cellular spore
GO:0120009 intermembrane lipid transfer
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005811 lipid droplet
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0071561 nucleus-vacuole junction
GO:0071944 cell periphery
GO:1902556 phosphatidylinositol transporter complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4j7q, PDBe:4j7q, PDBj:4j7q
PDBsum4j7q
PubMed23603387
UniProtP53860|PDR16_YEAST Phosphatidylinositol transfer protein PDR16 (Gene Name=PDR16)

[Back to BioLiP]