Structure of PDB 1t9b Chain B Binding Site BS03

Receptor Information
>1t9b Chain B (length=595) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDTSFVGLTGGQIFNEMMSRQNVDTVFGYPGGAILPVYDAIHNSDKFNFV
LPKHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVVTPMADAFADGIPM
VVFTGQVPTSAIGTDAFQEADVVGISRSCTKWNVMVKSVEELPLRINEAF
EIATSGRPGPVLVDLPKDVTAAILRNPIPTKTTLPSRAQDEFVMQSINKA
ADLINLAKKPVLYVGAGILNHADGPRLLKELSDRAQIPVTTTLQGLGSFD
QEDPKSLDMLGMHGCATANLAVQNADLIIAVGARFDDRVTGNISKFAPEA
RRAAAEGRGGIIHFEVSPKNINKVVQTQIAVEGDATTNLGKMMSKIFPVK
ERSEWFAQINKWKKEYPYAYMEETPGSKIKPQTVIKKLSKVANDTGRHVI
VTTGVGQHQMWAAQHWTWRNPHTFITSGGLGTMGYGLPAAIGAQVAKPES
LVIDIDGDASFNMTLTELSSAVQAGTPVKILILNNEEQGMVTQWQSLFYE
HRYSHTHQLNPDFIKLAEAMGLKGLRVKKQEELDAKLKEFVSTKGPVLLE
VEVDKKVPVLPMVAGGSGLDEFINFDPEVERQQTELRHKRTGGKH
Ligand information
Ligand ID1CS
InChIInChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)
InChIKeyVJYIFXVZLXQVHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C
OpenEye OEToolkits 1.5.0Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl
CACTVS 3.341COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2Cl)n1
FormulaC12 H12 Cl N5 O4 S
Name1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-YL)UREA
ChEMBLCHEMBL1229721
DrugBank
ZINCZINC000000902231
PDB chain1t9b Chain B Residue 1695 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1t9b Elucidating the specificity of binding of sulfonylurea herbicides to acetohydroxyacid synthase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D379 R380 M582 W586
Binding residue
(residue number reindexed from 1)		D287 R288 M490 W494
Annotation score1
Binding affinityMOAD: Ki=127nM
BindingDB: Ki=127nM
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
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Cellular Component
External links
PDB RCSB:1t9b, PDBe:1t9b, PDBj:1t9b
PDBsum1t9b
PubMed15709745
UniProtP07342|ILVB_YEAST Acetolactate synthase catalytic subunit, mitochondrial (Gene Name=ILV2)

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