Structure of PDB 6hxi Chain A Binding Site BS01

Receptor Information
>6hxi Chain A (length=381) Species: 2223 (Methanothrix soehngenii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQRGIREYDAKNLLARYLPEYLDDFSYKGNLALVGPETLVVKPDQLFGLV
LLDADWEEAKEYLNEKMGLEVTIGGITGRLSYFLIEPFTPHKEEYYVAIS
SDYEGDNIFFSMKVISIHVDSLEGIDALDVGSKLPAELGDKRALVEEFIT
ALWRFYSDTGFAYVEINPFTFIVPLDMVAKLDDAEEYWQKKRWSELAFPE
PFGRTPSKEELFIKEIDSKTGASLKLTILNPEGRVWTMVAGGGASVIYAD
TICDLGHADEMANYGEYSGDPNTEETYHYTCTILDLMTRSKNPNGKVLLI
GGAIANFTDVAKTFKGVVMALEEYQQKLQEADIEIYVRRGGPNYEQGLKL
MRDLGKRLGVPIQVHGPETHMTRIVPLALEE
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 chain6hxi Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6hxi Structure of ATP citrate lyase and the origin of citrate synthase in the Krebs cycle.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S306 A343 N344 F345 T346 R377
Binding residue
(residue number reindexed from 1)		S268 A305 N306 F307 T308 R339
Annotation score5
Enzymatic activity
Enzyme Commision number 2.3.3.8: ATP citrate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003878 ATP citrate synthase activity
GO:0016746 acyltransferase activity
GO:0016829 lyase activity
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
GO:0006629 lipid metabolic process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hxi, PDBe:6hxi, PDBj:6hxi
PDBsum6hxi
PubMed30944476
UniProtA0A0W8FB26

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