Structure of PDB 5tdf Chain A Binding Site BS01

Receptor Information
>5tdf Chain A (length=421) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKAISEQTGKELLYKFICTTSAIQNRFKYARVTPDTDWARLLQDHPWLL
SQNLVVKPDQLIKRRGKLGLVGVNLTLDGVKSWLKPRLGQEATVGKATGF
LKNFLIEPFVPHSQAEEFYVCIYATREGDYVLFHHEGGAQKLLVGVDEKL
NPEDIKKHLLVHAPEDKKEILASFISGLFNFYEDLYFTYLEINPLVVTKD
GVYVLDLAAKVDATADYICKVKWGDIEFPPPFGREAYPEEAYIADLDAKS
GASLKLTLLNPKGRIWTMVAGGGASVVYSDTICDLGGVNELANYGEYSGA
PSEQQTYDYAKTILSLMTREKHPDGKILIIGGSIANFTNVAATFKGIVRA
IRDYQGPLKEHEVTIFVRRGGPNYQEGLRVMGEVGKTTGIPIHVFGTETH
MTAIVGMALGHRPIPENLYFQ
Ligand information
Ligand ID7A3
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+/m1/s1
InChIKeyZMJBYMUCKBYSCP-CVYQJGLWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC(CC(=O)O)(C(C(O)=O)O)C(O)=O
OpenEye OEToolkits 2.0.6C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O
CACTVS 3.385O[C@H](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[CH](C(O)=O)[C](O)(CC(O)=O)C(O)=O
FormulaC6 H8 O8
Name3-C-carboxy-2-deoxy-D-erythro-pentaric acid
ChEMBLCHEMBL118715
DrugBank
ZINCZINC000001656422
PDB chain5tdf 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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PDB5tdf Binding of hydroxycitrate to human ATP-citrate lyase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S308 G309 A345 N346 F347 T348 R379
Binding residue
(residue number reindexed from 1)		S298 G299 A335 N336 F337 T338 R369
Annotation score2
Binding affinityBindingDB: Ki=300000nM,IC50=150nM
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:5tdf, PDBe:5tdf, PDBj:5tdf
PDBsum5tdf
PubMed28777081
UniProtP53396|ACLY_HUMAN ATP-citrate synthase (Gene Name=ACLY)

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