Structure of PDB 3ea4 Chain A Binding Site BS01

Receptor Information

>3ea4 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 ID

2SM

InChI

InChI=1S/C14H14N4O5S/c1-9-7-8-15-13(16-9)17-14(20)18-24(21,22)11-6-4-3-5-10(11)12(19)23-2/h3-8H,1-2H3,(H2,15,16,17,18,20)

InChIKey

VGBNSONMEGTIDX-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccnc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC
CACTVS 3.341	COC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nccc(C)n2
ACDLabs 10.04	O=C(Nc1nc(ccn1)C)NS(=O)(=O)c2ccccc2C(=O)OC

Formula

C14 H14 N4 O5 S

Name

methyl 2-{[(4-methylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate

PDB chain

3ea4 Chain A Residue 695 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3ea4 Crystal structures of two novel sulfonylurea herbicides in complex with Arabidopsis thaliana acetohydroxyacid synthase.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	D376 R377 W574 S653
Binding residue (residue number reindexed from 1)	D290 R291 W488 S567
Annotation score	1
Binding affinity	BindingDB: Ki=8530nM

Enzymatic activity

Catalytic site (original residue number in PDB)	Y118 G120 G121 A122 S123 E144 T167 F206 Q207 E208 K256 M351 V378 V485 G511 M513 D538 N565 H567 L568 M570 V571 W574 H643
Catalytic site (residue number reindexed from 1)	Y32 G34 G35 A36 S37 E58 T81 F120 Q121 E122 K170 M265 V292 V399 G425 M427 D452 N479 H481 L482 M484 V485 W488 H557
Enzyme Commision number	2.2.1.6: acetolactate synthase.

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

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Molecular Function

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Biological Process

External links

PDB	RCSB:3ea4, PDBe:3ea4, PDBj:3ea4
PDBsum	3ea4
PubMed	19187232
UniProt	P17597\|ILVB_ARATH Acetolactate synthase, chloroplastic (Gene Name=ALS)

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