Structure of PDB 1uyr Chain B Binding Site BS02

Receptor Information
>1uyr Chain B (length=695) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLT
DDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFV
VVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAE
EIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVIN
GEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSV
GIGAYLVRLGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGGTQIM
YNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDF
TPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRAR
LGGIPLGVIGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSAFKTA
QAINDFNNGEQLPMMILANWRGFSGNEVLKYGSFIVDALVDYKQPIIIYI
PPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQGMVGIKFRREK
LLDTMNRELLPIYGQISLQFADLHDRSSRMVAKGVISKELEWTEARRFFF
WRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPASVDHEDDRQVAT
WIEENYKTLDDKLKGLKLESFAQDLAKKIRSDHDNAIDGLSEVIK
Ligand information
Ligand IDD1L
InChIInChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1
InChIKeyOOLBCHYXZDXLDS-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2Cl)Cl
CACTVS 3.341C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2Cl)Cl
CACTVS 3.341C[CH](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(O)=O
ACDLabs 10.04Clc2cc(Cl)ccc2Oc1ccc(OC(C(=O)O)C)cc1
FormulaC15 H12 Cl2 O4
Name2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPANOIC ACID
ChEMBL
DrugBankDB03781
ZINCZINC000005211621
PDB chain1uyr Chain B Residue 3219 [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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PDB1uyr Molecular Basis for the Inhibition of the Carboxyltransferase Domain of Acetyl-Coenzyme-A Carboxylase by Haloxyfop and Diclofop
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G1626 A1627 G1734 I1735 Y1738 L1756
Binding residue
(residue number reindexed from 1)		G143 A144 G251 I252 Y255 L273
Annotation score1
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:1uyr, PDBe:1uyr, PDBj:1uyr
PDBsum1uyr
PubMed15079078
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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