Structure of PDB 3pgq Chain B Binding Site BS02

Receptor Information
>3pgq Chain B (length=680) 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
MVGIKFRREKLLDTMNRLELLPIYGQISLQFADLHDRSSRMVAKGVISKE
LEWTEARRFFFWRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPAS
VDHEDDRQVATWIEENYKTLDDKLKGLKLE
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 B Residue 2240 [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)		G1997 G1998 V2001 L2025
Binding residue
(residue number reindexed from 1)		G518 G519 V522 L546
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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