Structure of PDB 6vz8 Chain P Binding Site BS03

Receptor Information

>6vz8 Chain P (length=531) 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
SHLEQIVKPVLYVGGGCLNDELGRFVELTGIPVASTLMGLGSYPCDDELS
LHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGIVHIDIDSAEIGKNK
TPHVSVCGDVKLALQGMNKVLENRAEELKLDFGWRNELNVQKQKFPLSFG
EAIPPQYAIKVLDELTDGKAIISTGVGQHQMWAAQFYNYKKPRQWLSSGG
LGAMGFGLPAAIGASVANPDAIVVDIDGDGSFIMNVQELATIRVENLPVK
VLLLNNQHLGMVMQWEDRFYKANRAHTFLGDPAQIFPNMLLFAAACGIPA
ARVTKKADLREAIQTMLDTPGPYLLDVICPH

Ligand information

Ligand ID

TPP

InChI

InChI=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

InChIKey

AYEKOFBPNLCAJY-UHFFFAOYSA-O

SMILES

Software	SMILES
CACTVS 3.341	Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0	Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0	Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341	Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N

Formula

C12 H19 N4 O7 P2 S

Name

THIAMINE DIPHOSPHATE

PDB chain

6vz8 Chain P Residue 703 [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	6vz8 Structures of fungal and plant acetohydroxyacid synthases.
Resolution	3.45 Å
Binding residue (original residue number in PDB)	V485 G486 Q487 H488 G511 M513 G537 D538 G539 S540 L568 G569 M570 V571
Binding residue (residue number reindexed from 1)	V376 G377 Q378 H379 G402 M404 G428 D429 G430 S431 L459 G460 M461 V462
Annotation score	1

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
Catalytic site (residue number reindexed from 1)	Y32 G34 G35 A36 S37 E58 T81 F120 Q121 E122 K170 M256 V283 V376 G402 M404 D429 N456 H458 L459 M461 V462 W465
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:6vz8, PDBe:6vz8, PDBj:6vz8
PDBsum	6vz8
PubMed	32640464
UniProt	P17597\|ILVB_ARATH Acetolactate synthase, chloroplastic (Gene Name=ALS)

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