Structure of PDB 3pgq Chain A Binding Site BS01

Receptor Information
>3pgq Chain A (length=688) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRPIATPYPVKEWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSAD
VKLTDDFFISNELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRG
RQFVVVANDITFKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARI
GMAEEIVPLFQVAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTER
TVINGEERFVIKTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVT
CRSVGIGAYLVRLGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGG
TQIMYNNGVSHLTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDR
PVDFTPTNDETYDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVV
GRARLGGIPLGVIGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSA
FKTAQAINDFNNGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALV
DYKQPIIIYIPPTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQG
MVGIKFRREKLLDTMNRLDDKYRELLPIYGQISLQFADLHDRSSRMVAKG
VISKELEWTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRS
WYPASVDHEDDRQVATWIEENYKTLDDKLKGLKLESFA
Ligand information
Ligand IDGY3
InChIInChI=1S/C18H22N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h4,10-11,16H,1,5-9H2,2-3H3
InChIKeyCYYDMVKNZPACLF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCc1cc(cc(c1C2C(=O)N3CCOCCN3C2=O)C=C)C
ACDLabs 12.01O=C2N3N(C(=O)C2c1c(\C=C)cc(cc1CC)C)CCOCC3
CACTVS 3.370CCc1cc(C)cc(C=C)c1C2C(=O)N3CCOCCN3C2=O
FormulaC18 H22 N2 O3
Name8-(2-ethenyl-6-ethyl-4-methylphenyl)tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepine-7,9(8H)-dione
ChEMBL
DrugBank
ZINCZINC000103544004
PDB chain3pgq 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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PDB3pgq Mechanism for the inhibition of the carboxyltransferase domain of acetyl-coenzyme A carboxylase by pinoxaden.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G1626 A1627 G1734 I1735 Y1738 L1756
Binding residue
(residue number reindexed from 1)		G147 A148 G255 I256 Y259 L277
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:3pgq, PDBe:3pgq, PDBj:3pgq
PDBsum3pgq
PubMed21135213
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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