Structure of PDB 5te1 Chain A Binding Site BS01

Receptor Information
>5te1 Chain A (length=742) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKAISEQTGKELLYKFISTTSAIQNRFKYARVTPDTDWARLLQDHPWLL
SQNLVVKPDQLIKRRGKLGLVGVNLTLDGVKSWLKPRLGQEATVGKATGF
LKNFLIEPFVPHSQAEEFYVCIYATREGDYVLFHHEAQKLLVGVDEKLNP
EDIKKHLLVHAPEDKKEILASFISGLFNFYEDLYFTYLEINPLVVTKDGV
YVLDLAAKVDATADYICKVKWGDIEFPPPFGREAYPEEAYIADLDAKSGA
SLKLTLLNPKGRIWTMVAGGGASVVYSDTIGDLGGVNELANYGEYSGAPS
EQQTYDYAKTILSLMTREKHPDGKILIIGGSIANFTNVAATFKGIVRAIR
DYQGPLKEHEVTIFVRRGGPNYQEGLRVMGEVGKTTGIPIHVFGTETHMT
AIVGMALGHRPIPLQGKSTTLFSRHTKAIVWGMQTRAVQGMLDFDYVCSR
DEPSVAAMVYPFTGDHKQKFYWGHKEILIPVFKNMADAMRKHPEVDVLIN
FASLRSAYDSTMETMNYAQIRTIAIIAEGIPEALTRKLIKKADQKGVTII
GPATVGGIKPGCFKIGNTGGMLDNILASKLYRPGSVAYVSRSGGMSNELN
NIISRTTDGVYEGVAIGGDRYPGSTFMDHVLRYQDTPGVKMIVVLGEIGG
TEEYKICRGIKEGRLTKPIVCWCIGTCATMFSSEVQFGHAGACANQASET
AVAKNQALKEAGVFVPRSFDELGEIIQSVYEDLVANGVIVPA
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 chain5te1 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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PDB5te1 Binding of hydroxycitrate to human ATP-citrate lyase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		A345 N346 F347 T348 R379
Binding residue
(residue number reindexed from 1)		A333 N334 F335 T336 R367
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) E718 H760
Catalytic site (residue number reindexed from 1) E647 H689
Enzyme Commision number 2.3.3.8: ATP citrate synthase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0046912 acyltransferase activity, acyl groups converted into alkyl on transfer

View graph for
Molecular Function
External links
PDB RCSB:5te1, PDBe:5te1, PDBj:5te1
PDBsum5te1
PubMed28777081
UniProtP53396|ACLY_HUMAN ATP-citrate synthase (Gene Name=ACLY)

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