Structure of PDB 7u25 Chain A Binding Site BS04

Receptor Information
>7u25 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]
TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSS
IRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLD
SVPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRII
EEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPE
DSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGL
GSYPEDDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAF
ASRAKIVHIDIDSAEIGKNKTPHVSVCGDVKLALQGMNKVLENRAEELKL
DFGVWRNELNVQKQKFPLSFKTFGEAIPPQYAIKVLDELTDGKAIISTGV
GQHQMWAAQFYNYKKPRQWLSSGGLGAMGFGLPAAIGASVANPDAIVVDI
DGDGSFIMNVQELATIRVENLPVKVLLLNNQHLGMVMQLEDRFYKANRAH
TFLGDPAQEDEIFPNMLLFAAACGIPAARVTKKADLREAIQTMLDTPGPY
LLDVICPHQEHVLPMIPSGGTFNDVITEGDGR
Ligand information
Ligand IDTZD
InChIInChI=1S/C12H18N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)
InChIKeyZGJUYGIRPQSCFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1SC(=C(N1Cc2c(nc(nc2)C)N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCO[P@@](=O)(O)OP(=O)(O)O)C
CACTVS 3.341Cc1ncc(CN2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC2=O)C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN2C(=C(SC2=O)CCOP(=O)(O)OP(=O)(O)O)C
FormulaC12 H18 N4 O8 P2 S
Name2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE;
THIAMIN THIAZOLONE DIPHOSPHATE
ChEMBLCHEMBL403021
DrugBank
ZINCZINC000013540298
PDB chain7u25 Chain A Residue 704 [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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PDB7u25 Structural basis of resistance to herbicides that target acetohydroxyacid synthase.
Resolution3.19 Å
Binding residue
(original residue number in PDB)		V485 G486 Q487 H488 G511 M513 D538 G539 S540 N565 H567 L568 G569 M570 V571
Binding residue
(residue number reindexed from 1)		V400 G401 Q402 H403 G426 M428 D453 G454 S455 N480 H482 L483 G484 M485 V486
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7u25, PDBe:7u25, PDBj:7u25
PDBsum7u25
PubMed35690625
UniProtP17597|ILVB_ARATH Acetolactate synthase, chloroplastic (Gene Name=ALS)

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