Structure of PDB 6kyl Chain B Binding Site BS01

Receptor Information
>6kyl Chain B (length=154) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMVLLHKSTHIFPTDFASVSRAFFNRYPNPYSPHVLSIDTISRNVDQEGN
LRTTRLLKKSGKTETWIIEVSVVNPANSTMKTYTRNLDHTGIMKVEEYTT
YQFSATSSTIADSRVKFSSGFNMGIKSKVEDWSRTKFDENVKKSRMGMAF
VIQK
Ligand information
Ligand ID44E
InChIInChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1
InChIKeySFZZRGHNPILUOD-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCC
CACTVS 3.385CCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCC
CACTVS 3.385CCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCC
ACDLabs 12.01O=C(OC(COP(=O)(O)O)COC(=O)CCCCC)CCCCC
OpenEye OEToolkits 1.9.2CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC
FormulaC15 H29 O8 P
Name(2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate
ChEMBL
DrugBank
ZINC
PDB chain6kyl Chain B Residue 201 [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]
PDB6kyl Molecular mechanism of mitochondrial phosphatidate transfer by Ups1.
Resolution3.55 Å
Binding residue
(original residue number in PDB)		H33 K58 S59 I78 N97 M104
Binding residue
(residue number reindexed from 1)		H34 K59 S60 I67 N86 M93
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008289 lipid binding
GO:1990050 phosphatidic acid transfer activity
Biological Process
GO:0006869 lipid transport
GO:0015914 phospholipid transport
GO:0032048 cardiolipin metabolic process
GO:0045332 phospholipid translocation
GO:0120009 intermembrane lipid transfer
GO:2001247 positive regulation of phosphatidylcholine biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005758 mitochondrial intermembrane space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6kyl, PDBe:6kyl, PDBj:6kyl
PDBsum6kyl
PubMed32843686
UniProtQ05776|UPS1_YEAST Protein UPS1, mitochondrial (Gene Name=UPS1)

[Back to BioLiP]