Structure of PDB 5k2o Chain A Binding Site BS04

Receptor Information

>5k2o Chain A (length=585) 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
GSYPCDDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAF
ASRAKIVHIDIDSAEIGKNKTPHVSVCGDVKLALQGMNKVLENRAEELKL
DFGVWRNELNVQKQKFPLSFKTFGEAIPPQYAIKVLDELTDGKAIISTGV
GQHQMWAAQFYNYKKPRQWLSSGGLGAMGFGLPAAIGASVANPDAIVVDI
DGDGSFIMNVQELATIRVENLPVKVLLLNNQHLGMVMQWEDRFYKANRAH
TFLGDPAQEDEIFPNMLLFAAACGIPAARVTKKADLREAIQTMLDTPGPY
LLDVICPHQEHVLPMIPSGGTFNDVITEGDGRLEH

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

Software	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

ChEMBL

DrugBank

ZINC

PDB chain

5k2o Chain A Residue 705 [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	5k2o Comprehensive understanding of acetohydroxyacid synthase inhibition by different herbicide families.
Resolution	2.873 Å
Binding residue (original residue number in PDB)	V485 G486 Q487 H488 M513 D538 G539 S540 N565 H567 L568 G569 M570 V571
Binding residue (residue number reindexed from 1)	V400 G401 Q402 H403 M428 D453 G454 S455 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

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Molecular Function

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Biological Process

External links

PDB	RCSB:5k2o, PDBe:5k2o, PDBj:5k2o
PDBsum	5k2o
PubMed	28137884
UniProt	P17597\|ILVB_ARATH Acetolactate synthase, chloroplastic (Gene Name=ALS)

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