Structure of PDB 1uys Chain B Binding Site BS02

Receptor Information
>1uys Chain B (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 C 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)		W1924 F1956 V1967 L1968 G1997 G1998 V2001 V2002
Binding residue
(residue number reindexed from 1)		W443 F475 V480 L481 G510 G511 V514 V515
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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