Structure of PDB 5wj1 Chain A Binding Site BS04

Receptor Information

>5wj1 Chain A (length=582) Species: 3702 (Arabidopsis thaliana)

TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSS
IRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLD
SVPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRII
EEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPE
DSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGL
GSYPCDDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAF
ASRAKIVHIDIDSAEIGKNKTPHVSVCGDVKLALQGMNKVLENRAEELKL
DFGVWRNELNVQKQKFPLSFKTFGEAIPPQYAIKVLDELTDGKAIISTGV
GQHQMWAAQFYNYKKPRQWLSSGGLGAMGFGLPAAIGASVANPDAIVVDI
DGDGSFIMNVQELATIRVENLPVKVLLLNNQHLGMVMQWEDRFYKANRAH
TFLGDPAQEDEIFPNMLLFAAACGIPAARVTKKADLREAIQTMLDTPGPY
LLDVICPHQEHVLPMIPSGGTFNDVITEGDGR

Ligand information

• Ligand ID: TP9
• InChI: InChI=1S/C11H20N4O7P2S/c1-7(13-5-9-6-14-8(2)15-11(9)12)10(25)3-4-21-24(19,20)22-23(16,17)18/h6,13,25H,3-5H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/p-2/b10-7-
• InChIKey: WTQDUFKDQLXDPH-YFHOEESVSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](=O)(O)[O-])\S)/C
  CACTVS 3.341: CC(NCc1cnc(C)nc1N)=C(S)CCO[P]([O-])(=O)O[P](O)([O-])=O
  CACTVS 3.341: CC(/NCc1cnc(C)nc1N)=C(/S)CCO[P]([O-])(=O)O[P](O)([O-])=O
  OpenEye OEToolkits 1.5.0: Cc1ncc(c(n1)N)CNC(=C(CCOP(=O)([O-])OP(=O)(O)[O-])S)C
• Formula: C11 H18 N4 O7 P2 S
• Name: (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE
• PDB chain: 5wj1 Chain A Residue 706

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5wj1 Structural insights into the mechanism of inhibition of AHAS by herbicides.
• Resolution: 2.522 Å
• Binding residue (original residue number in PDB): V485 G486 Q487 H488 M513 D538 G539 S540 M543 N565 H567 L568 G569 M570 V571
• Binding residue (residue number reindexed from 1): V400 G401 Q402 H403 M428 D453 G454 S455 M458 N480 H482 L483 G484 M485 V486
• 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 H643
• Catalytic site (residue number reindexed from 1): Y33 G35 G36 A37 S38 E59 T82 F121 Q122 E123 K171 M266 V293 V400 G426 M428 D453 N480 H482 L483 M485 V486 W489 H558
• 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

External links

• PDB: RCSB:5wj1, PDBe:5wj1, PDBj:5wj1
• PDBsum: 5wj1
• PubMed: 29440497
• UniProt: P17597|ILVB_ARATH Acetolactate synthase, chloroplastic (Gene Name=ALS)