Structure of PDB 6u9d Chain J Binding Site BS06

Receptor Information

>6u9d Chain J (length=602) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DMDTSFVGLTGGQIFNEMMSRQNVDTVFGYPGGAILPVYDAIHNSDKFNF
VLPKHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVVTPMADAFADGIP
MVVFTGQVPTSAIGTDAFQEADVVGISRSCTKWNVMVKSVEELPLRINEA
FEIATSGRPGPVLVDLPKDVTAAILRNPIPTKTTLPSNALNQLTSRAQDE
FVMQSINKAADLINLAKKPVLYVGAGILNHADGPRLLKELSDRAQIPVTT
TLQGLGSFDQEDPKSLDMLGMHGCATANLAVQNADLIIAVGARFDDRVTG
NISKFAPEARRAAAEGRGGIIHFEVSPKNINKVVQTQIAVEGDATTNLGK
MMSKIFPVKERSEWFAQINKWKKEYPYAYMEETPGSKIKPQTVIKKLSKV
ANDTGRHVIVTTGVGQHQMWAAQHWTWRNPHTFITSGGLGTMGYGLPAAI
GAQVAKPESLVIDIDGDASFNMTLTELSSAVQAGTPVKILILNNEEQGMV
TQWQSLFYEHRYSHTHQLNPDFIKLAEAMGLKGLRVKKQEELDAKLKEFV
STKGPVLLEVEVDKKVPVLPMVAGGSGLDEFINFDPEVERQQTELRHKRT
GG

Ligand information

Ligand ID

60G

InChI

InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)

InChIKey

XMQFTWRPUQYINF-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC)OC
CACTVS 3.385	COC(=O)c1ccccc1C[S](=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2

Formula

C16 H18 N4 O7 S

Name

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate;
Bensulfuron methyl

PDB chain

6u9d Chain J Residue 704 [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	6u9d Structures of fungal and plant acetohydroxyacid synthases.
Resolution	3.194 Å
Binding residue (original residue number in PDB)	D379 R380 M582 W586
Binding residue (residue number reindexed from 1)	D296 R297 M499 W503
Annotation score	1
Binding affinity	BindingDB: Ki=4.4nM

Enzymatic activity

Catalytic site (original residue number in PDB)	Y113 G115 G116 A117 I118 E139 T162 F201 Q202 E203 K251 M354 V381 V497 G523 M525 D550 N577 E579 Q580 M582 V583 W586
Catalytic site (residue number reindexed from 1)	Y30 G32 G33 A34 I35 E56 T79 F118 Q119 E120 K168 M271 V298 V414 G440 M442 D467 N494 E496 Q497 M499 V500 W503
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: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

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Cellular Component

External links

PDB	RCSB:6u9d, PDBe:6u9d, PDBj:6u9d
PDBsum	6u9d
PubMed	32640464
UniProt	P07342\|ILVB_YEAST Acetolactate synthase catalytic subunit, mitochondrial (Gene Name=ILV2)

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