Structure of PDB 5wkc Chain D Binding Site BS04

Receptor Information
>5wkc Chain D (length=596) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMDTSFVGLTGGQIFNEMMSRQNVDTVFGYPGGAILPVYDAIHNSDKFNF
VLPKHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVVTPMADAFADGIP
MVVFTGQVPTSAIGTDAFQEADVVGISRSCTKWNVMVKSVEELPLRINEA
FEIATSGRPGPVLVDLPKDVTAAILRNPIPTKTTLPSRAQDEFVMQSINK
AADLINLAKKPVLYVGAGILNHADGPRLLKELSDRAQIPVTTTLQGLGSF
DQEDPKSLDMLGMHGCATANLAVQNADLIIAVGARFDDRVTGNISKFAPE
ARRAAAEGRGGIIHFEVSPKNINKVVQTQIAVEGDATTNLGKMMSKIFPV
KERSEWFAQINKWKKEYPYAYMEETPGSKIKPQTVIKKLSKVANDTGRHV
IVTTGVGQHQMWAAQHWTWRNPHTFITSGGLGTMGYGLPAAIGAQVAKPE
SLVIDIDGDASFNMTLTELSSAVQAGTPVKILILNNEEQGMVTQWQSLFY
EHRYSHTHQLNPDFIKLAEAMGLKGLRVKKQEELDAKLKEFVSTKGPVLL
EVEVDKKVPVLPMVAGGSGLDEFINFDPEVERQQTELRHKRTGGKH
Ligand information
Ligand IDPXD
InChIInChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
InChIKeySYJGKVOENHZYMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cccc(OCC(F)F)c1S(=O)(=O)Nc2nc3c(OC)cnc(OC)n3n2
OpenEye OEToolkits 1.7.6COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)OC
CACTVS 3.385COc1cnc(OC)n2nc(N[S](=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
FormulaC16 H14 F5 N5 O5 S
Name2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide;
Penoxsulam
ChEMBLCHEMBL1895913
DrugBank
ZINCZINC000013827750
PDB chain5wkc Chain D Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wkc Structural insights into the mechanism of inhibition of AHAS by herbicides.
Resolution2.334 Å
Binding residue
(original residue number in PDB)		M354 R380 M582 W586
Binding residue
(residue number reindexed from 1)		M263 R289 M491 W495
Annotation score1
Binding affinityMOAD: Ki=2.2nM
Enzymatic activity
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003984 acetolactate synthase activity
GO:0016740 transferase activity
GO:0030976 thiamine pyrophosphate binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005948 acetolactate synthase complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5wkc, PDBe:5wkc, PDBj:5wkc
PDBsum5wkc
PubMed29440497
UniProtP07342|ILVB_YEAST Acetolactate synthase catalytic subunit, mitochondrial (Gene Name=ILV2)

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