Structure of PDB 5tdm Chain A Binding Site BS02

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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain5tdm Chain A Residue 902 [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)		V56 K58 R66 G67 F110 V111 E118 V140 P204 L215 D216
Binding residue
(residue number reindexed from 1)		V55 K57 R65 G66 F109 V110 E117 V139 P200 L211 D212
Annotation score5
Binding affinityMOAD: Ki=150uM
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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