Structure of PDB 6vz8 Chain M Binding Site BS03

Receptor Information
>6vz8 Chain M (length=541) 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
SHLEQIVRLISKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGLGSY
PCDDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGIVHIDIDS
AEIGKNKTPHVSVCGDVKLALQGMNKVLENRAEELKLDFGVWRNELNVQK
QKFPLSFFGEAIPPQYAIKVLDELTDGKAIISTGVGQHQMWAAQFYNYKK
PRQWLSSGGLGAMGFGLPAAIGASVANPDAIVVDIDGDGSFIMNVQELAT
IRVENLPVKVLLLNNQHLGMVMQWEDRFYKANRAHTFLGDPAQEIFPNML
LFAAACGIPAARVTKKADLREAIQTMLDTPGPYLLDVICPH
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain6vz8 Chain M Residue 703 [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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PDB6vz8 Structures of fungal and plant acetohydroxyacid synthases.
Resolution3.45 Å
Binding residue
(original residue number in PDB)		V485 G486 Q487 H488 M513 G537 G539 S540 L568 G569 M570 V571
Binding residue
(residue number reindexed from 1)		V385 G386 Q387 H388 M413 G437 G439 S440 L468 G469 M470 V471
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:6vz8, PDBe:6vz8, PDBj:6vz8
PDBsum6vz8
PubMed32640464
UniProtP17597|ILVB_ARATH Acetolactate synthase, chloroplastic (Gene Name=ALS)

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