Structure of PDB 5tdm Chain A Binding Site BS01

Receptor Information
>5tdm Chain A (length=427) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKAISEQTGKELLYKFICTTSAIQNRFKYARVTPDTDWARLLQDHPWLL
SQNLVVKPDQLIKRRGKLGLVGVNLTLDGVKSWLKPRLGQEATVGKATGF
LKNFLIEPFVPHSQAEEFYVCIYATREGDYVLFHHEGGVDVGAKAQKLLV
GVDEKLNPEDIKKHLLVHAPEDKKEILASFISGLFNFYEDLYFTYLEINP
LVVTKDGVYVLDLAAKVDATADYICKVKWGDIEFPPPFGREAYPEEAYIA
DLDAKSGASLKLTLLNPKGRIWTMVAGGGASVVYSDTICDLGGVNELANY
GEYSGAPSEQQTYDYAKTILSLMTREKHPDGKILIIGGSIANFTNVAATF
KGIVRAIRDYQGPLKEHEVTIFVRRGGPNYQEGLRVMGEVGKTTGIPIHV
FGTETHMTAIVGMALGHRPIPENLYFQ
Ligand information
Ligand ID7A2
InChIInChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6-/m0/s1
InChIKeyZMJBYMUCKBYSCP-DZSWIPIPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O
ACDLabs 12.01C(CC(C(O)C(O)=O)(C(=O)O)O)(=O)O
CACTVS 3.385O[CH](C(O)=O)[C](O)(CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C(C(=O)O)[C@]([C@H](C(=O)O)O)(C(=O)O)O
CACTVS 3.385O[C@@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
FormulaC6 H8 O8
Name3-C-carboxy-2-deoxy-L-threo-pentaric acid
ChEMBL
DrugBank
ZINCZINC000001656424
PDB chain5tdm 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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PDB5tdm Binding of hydroxycitrate to human ATP-citrate lyase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S308 A345 N346 F347 T348 R379
Binding residue
(residue number reindexed from 1)		S304 A341 N342 F343 T344 R375
Annotation score2
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:5tdm, PDBe:5tdm, PDBj:5tdm
PDBsum5tdm
PubMed28777081
UniProtP53396|ACLY_HUMAN ATP-citrate synthase (Gene Name=ACLY)

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