Structure of PDB 5tet Chain A Binding Site BS01

Receptor Information
>5tet Chain A (length=418) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKAISEQTGKELLYKFICTTSAIQNRFKYARVTPDTDWARLLQDHPWLL
SQNLVVKPDQLIKRRGKLGLVGVNLTLDGVKSWLKPRLGQEATVGKATGF
LKNFLIEPFVPHSQAEEFYVCIYATREGDYVLFHHAQKLLVGVDEKLNPE
DIKKHLLVHAPEDKKEILASFISGLFNFYEDLYFTYLEINPLVVTKDGVY
VLDLAAKVDATADYICKVKWGDIEFPPPFGREAYPEEAYIADLDAKSGAS
LKLTLLNPKGRIWTMVAGGGASVVYSDTICDLGGVNELANYGEYSGAPSE
QQTYDYAKTILSLMTREKHPDGKILIIGGSIANFTNVAATFKGIVRAIRD
YQGPLKEHEVTIFVRRGGPNYQEGLRVMGEVGKTTGIPIHVFGTETHMTA
IVGMALGHRPIPENLYFQ
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 chain5tet 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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PDB5tet Binding of hydroxycitrate to human ATP-citrate lyase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G309 A345 N346 F347 T348 R379
Binding residue
(residue number reindexed from 1)		G296 A332 N333 F334 T335 R366
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:5tet, PDBe:5tet, PDBj:5tet
PDBsum5tet
PubMed28777081
UniProtP53396|ACLY_HUMAN ATP-citrate synthase (Gene Name=ACLY)

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