Structure of PDB 1uys Chain A Binding Site BS01

Receptor Information
>1uys Chain A (length=669) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVK
LTDDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQ
FVVVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGM
AEEIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTV
INGEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCR
SVGIGAYLVRLGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGGTQ
IMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPV
DFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGR
ARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSAFK
TAQAINDFNNGEQLPMMILANWRGFSGNEVLKYGSFIVDALVDYKQPIII
YIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQGMVGIKFRR
EKLLDTMNRLELLPIYGQISLQFADLHDRSSRMVAKGVISKELEWTEARR
FFFWRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPASVDHEDDRQ
VATWIEENYKTLDDKLKGL
Ligand information
Ligand IDH1L
InChIInChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
InChIKeyGOCUAJYOYBLQRH-MRVPVSSYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(Oc2ccc(Oc1ncc(cc1Cl)C(F)(F)F)cc2)C
CACTVS 3.370C[C@@H](Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(O)=O
OpenEye OEToolkits 1.7.6CC(C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)C(F)(F)F)Cl
OpenEye OEToolkits 1.7.6C[C@H](C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)C(F)(F)F)Cl
CACTVS 3.370C[CH](Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(O)=O
FormulaC15 H11 Cl F3 N O4
Name(2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid;
HALOXYFOP INHIBITOR, R enantiomer
ChEMBLCHEMBL1233202
DrugBankDB07870
ZINCZINC000000902175
PDB chain1uys Chain A Residue 3000 [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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PDB1uys Molecular Basis for the Inhibition of the Carboxyltransferase Domain of Acetyl-Coenzyme-A Carboxylase by Haloxyfop and Diclofop
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A1627 G1734 I1735 Y1738 L1756
Binding residue
(residue number reindexed from 1)		A146 G253 I254 Y257 L275
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.60,Ki=0.25mM
Enzymatic activity
Enzyme Commision number 6.3.4.14: biotin carboxylase.
6.4.1.2: acetyl-CoA carboxylase.
Gene Ontology
Molecular Function
GO:0003989 acetyl-CoA carboxylase activity
GO:0016874 ligase activity

View graph for
Molecular Function
External links
PDB RCSB:1uys, PDBe:1uys, PDBj:1uys
PDBsum1uys
PubMed15079078
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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