Structure of PDB 3e9y Chain A Binding Site BS01

Receptor Information
>3e9y Chain A (length=582) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSSI
RNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLDS
VPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRIIE
EAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPED
SHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVATTLMGLG
SYPCDDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAFA
SRAKIVHIDIDSAEIGKNKTPHVSVCGDVKLALQGMNKVLENRAEELKLD
FGVWRNELNVQKQKFPLSFKTFGEAIPPQYAIKVLDELTDGKAIISTGVG
QHQMWAAQFYNYKKPRQWLSSGGLGAMGFGLPAAIGASVANPDAIVVDID
GDGSFIMNVQELATIRVENLPVKVLLLNNQHLGMVMQWEDRFYKANRAHT
FLGDPAQEDEIFPNMLLFAAACGIPAARVTKKADLREAIQTMLDTPGPYL
LDVICPHQEHVLPMIPSGGTFNDVITEGDGRI
Ligand information
Ligand ID1MS
InChIInChI=1S/C12H11N5O5S/c1-8-6-7-13-11(14-8)15-12(18)16-23(21,22)10-5-3-2-4-9(10)17(19)20/h2-7H,1H3,(H2,13,14,15,16,18)
InChIKeyDPIRXVCCFDCYGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2[N+](=O)[O-]
ACDLabs 10.04O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2[N+]([O-])=O
CACTVS 3.341Cc1ccnc(NC(=O)N[S](=O)(=O)c2ccccc2[N+]([O-])=O)n1
FormulaC12 H11 N5 O5 S
NameN-[(4-methylpyrimidin-2-yl)carbamoyl]-2-nitrobenzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000034468874
PDB chain3e9y Chain A Residue 695 [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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PDB3e9y Crystal structures of two novel sulfonylurea herbicides in complex with Arabidopsis thaliana acetohydroxyacid synthase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D376 R377 W574 S653
Binding residue
(residue number reindexed from 1)		D290 R291 W488 S567
Annotation score1
Enzymatic activity
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0003984 acetolactate synthase activity
GO:0030976 thiamine pyrophosphate binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0009082 branched-chain amino acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3e9y, PDBe:3e9y, PDBj:3e9y
PDBsum3e9y
PubMed19187232
UniProtP17597|ILVB_ARATH Acetolactate synthase, chloroplastic (Gene Name=ALS)

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