Structure of PDB 3k8x Chain A Binding Site BS01

Receptor Information
>3k8x 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 IDB89
InChIInChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+/t13-/m0/s1
InChIKeyIOYNQIMAUDJVEI-FGWLPLFYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02Cl[C@H]=CCO\N=C(\C=2C(=O)CC(C1CCOCC1)CC=2O)CC
CACTVS 3.352CCC(=NOCC=CCl)C1=C(O)C[CH](CC1=O)C2CCOCC2
OpenEye OEToolkits 1.7.0CCC(=NOCC=CCl)C1=C(CC(CC1=O)C2CCOCC2)O
OpenEye OEToolkits 1.7.0CC/C(=N\OC/C=C/Cl)/C1=C(C[C@@H](CC1=O)C2CCOCC2)O
CACTVS 3.352CC\C(=N/OC/C=C/Cl)C1=C(O)C[C@@H](CC1=O)C2CCOCC2
FormulaC17 H24 Cl N O4
Name(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one;
tepraloxydim
ChEMBL
DrugBank
ZINCZINC000013539408
PDB chain3k8x Chain A Residue 1 [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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PDB3k8x A different mechanism for the inhibition of the carboxyltransferase domain of acetyl-coenzyme A carboxylase by tepraloxydim.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G1626 A1627 G1734 I1735 Y1738
Binding residue
(residue number reindexed from 1)		G147 A148 G255 I256 Y259
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:3k8x, PDBe:3k8x, PDBj:3k8x
PDBsum3k8x
PubMed19926852
UniProtQ00955|ACAC_YEAST Acetyl-CoA carboxylase (Gene Name=ACC1)

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