Structure of PDB 5tes Chain A Binding Site BS01

Receptor Information
>5tes Chain A (length=425) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKAISEQTGKELLYKFICTTSAIQNRFKYARVTPDTDWARLLQDHPWLL
SQNLVVKPDQLIKRRGKLGLVGVNLTLDGVKSWLKPRLGQEATVGKATGF
LKNFLIEPFVPHSQAEEFYVCIYATREGDYVLFHHEGGVDVKAQKLLVGV
DEKLNPEDIKKHLLVHAPEDKKEILASFISGLFNFYEDLYFTYLEINPLV
VTKDGVYVLDLAAKVDATADYICKVKWGDIEFPPPFGREAYPEEAYIADL
DAKSGASLKLTLLNPKGRIWTMVAGGGASVVYSDTICDLGGVNELANYGE
YSGAPSEQQTYDYAKTILSLMTREKHPDGKILIIGGSIANFTNVAATFKG
IVRAIRDYQGPLKEHEVTIFVRRGGPNYQEGLRVMGEVGKTTGIPIHVFG
TETHMTAIVGMALGHRPIPENLYFQ
Ligand information
Ligand IDFLC
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
ACDLabs 10.04O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
FormulaC6 H5 O7
NameCITRATE ANION
ChEMBL
DrugBank
ZINC
PDB chain5tes Chain A Residue 901 [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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PDB5tes Binding of hydroxycitrate to human ATP-citrate lyase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S308 G309 A345 N346 F347 T348 R379
Binding residue
(residue number reindexed from 1)		S302 G303 A339 N340 F341 T342 R373
Annotation score5
Enzymatic activity
Enzyme Commision number 2.3.3.8: ATP citrate synthase.
Gene Ontology
Molecular Function
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer

View graph for
Molecular Function
External links
PDB RCSB:5tes, PDBe:5tes, PDBj:5tes
PDBsum5tes
PubMed28777081
UniProtP53396|ACLY_HUMAN ATP-citrate synthase (Gene Name=ACLY)

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