Structure of PDB 3k8x Chain C Binding Site BS01

Receptor Information
>3k8x Chain C (length=675) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWLQPKRYKAHLMGTTYVYDFPELFRQASSSQWKNFSADVKLTDDFFISN
ELIEDENGELTEVEREPGANAIGMVAFKITVKTPEYPRGRQFVVVANDIT
FKIGSFGPQEDEFFNKVTEYARKRGIPRIYLAANSGARIGMAEEIVPLFQ
VAWNDAANPDKGFQYLYLTSEGMETLKKFDKENSVLTERTVINGEERFVI
KTIIGSEDGLGVECLRGSGLIAGATSRAYHDIFTITLVTCRSVGIGAYLV
RLGQRAIQVEGQPIILTGAPAINKMLGREVYTSNLQLGGTQIMYNNGVSH
LTAVDDLAGVEKIVEWMSYVPAKRNMPVPILETKDTWDRPVDFTPTNDET
YDVRWMIEGRETESGFEYGLFDKGSFFETLSGWAKGVVVGRARLGGIPLG
VIGVETRTVENLIPADPANPNSAETLIQEPGQVWHPNSAFKTAQAINDFN
NGEQLPMMILANWRGFSGGQRDMFNEVLKYGSFIVDALVDYKQPIIIYIP
PTGELRGGSWVVVDPTINADQMEMYADVNARAGVLEPQGMVGIKFRREKL
LDTMNRLDDKYRELLPIYGQISLQFADLHDRSSRMVAKGVISKELEWTEA
RRFFFWRLRRRLNEEYLIKRLSHQVGEASRLEKIARIRSWYPASVDHEDD
RQVATWIEENYKTLDDKLKGLKLES
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 B Residue 2 [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)		G1997 G1998 V2001 V2002
Binding residue
(residue number reindexed from 1)		G507 G508 V511 V512
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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