Structure of PDB 5teq Chain A Binding Site BS01

Receptor Information
>5teq Chain A (length=736) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKAISEQTGKELLYKFISTTSAIQNRFKYARVTPDTDWARLLQDHPWLL
SQNLVVKPDQLIKRRGKLGLVGVNLTLDGVKSWLKPRLGQEATVGKATGF
LKNFLIEPFVPHSQAEEFYVCIYATREGDYVLFHAQKLLVGVDEKLNPED
IKKHLLVHAPEDKKEILASFISGLFNFYEDLYFTYLEINPLVVTKDGVYV
LDLAAKVDATADYICKVKWGDIEFPPPFGREAYPEEAYIADLDAKSGASL
KLTLLNPKGRIWTMVAGGGASVVYSDTIGDLGGVNELANYGEYSGAPSEQ
QTYDYAKTILSLMTREKHPDGKILIIGGSIANFTNVAATFKGIVRAIRDY
QGPLKEHEVTIFVRRGGPNYQEGLRVMGEVGKTTGIPIHVFGTETHMTAI
VGMALGHRPIGKSTTLFSRHTKAIVWGMQTRAVQGMLDFDYVCSRDEPSV
AAMVYPFTGDHKQKFYWGHKEILIPVFKNMADAMRKHPEVDVLINFASLR
SAYDSTMETMNYAQIRTIAIIAEGIPEALTRKLIKKADQKGVTIIGPATV
GGIKPGCFKIGNTGGMLDNILASKLYRPGSVAYVSRSGGMSNELNNIISR
TTDGVYEGVAIGGDRYPGSTFMDHVLRYQDTPGVKMIVVLGEIGGTEEYK
ICRGIKEGRLTKPIVCWCIGTCATMFSSEVQFGHAGACANQASETAVAKN
QALKEAGVFVPRSFDELGEIIQSVYEDLVANGVIVP
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 chain5teq 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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PDB5teq Binding of hydroxycitrate to human ATP-citrate lyase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A345 N346 F347 T348 R379 V626
Binding residue
(residue number reindexed from 1)		A331 N332 F333 T334 R365 V550
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E718 H760
Catalytic site (residue number reindexed from 1) E642 H684
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:5teq, PDBe:5teq, PDBj:5teq
PDBsum5teq
PubMed28777081
UniProtP53396|ACLY_HUMAN ATP-citrate synthase (Gene Name=ACLY)

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