Structure of PDB 4jub Chain A Binding Site BS04

Receptor Information

>4jub Chain A (length=524) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVV
GIADGYAQASRKPAFINLTSAAGTGNAMGALSNAWNSHSPLIVTAGQQTR
AMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQ
GPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSAS
NPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRG
LMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCD
PLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAG
RLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAG
GLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFV
IMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLE
QLKGSLQEALSAKGPVLIEVSTVS

Ligand information

Ligand ID

InChI

InChI=1S/Mg/q+2

InChIKey

JLVVSXFLKOJNIY-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Mg+2]
CACTVS 3.341	[Mg++]

Formula

Name

MAGNESIUM ION

PDB chain

4jub Chain A Residue 604 [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	4jub Crystal Structure of the His70Thr mutant of Benzoylformate Decarboxylase from Pseudomonas putida
Resolution	1.901 Å
Binding residue (original residue number in PDB)	Q421 L511
Binding residue (residue number reindexed from 1)	Q420 L510
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	N23 G25 S26 N27 E28 E47 T70 L109 L110 T111 N112 Y160 P254 H281 S376 G401 L403 D428 N455 T457 Y458 A460 L461 F464 S525
Catalytic site (residue number reindexed from 1)	N22 G24 S25 N26 E27 E46 T69 L108 L109 T110 N111 Y159 P253 H280 S375 G400 L402 D427 N454 T456 Y457 A459 L460 F463 S524
Enzyme Commision number	4.1.1.7: benzoylformate decarboxylase.

Gene Ontology

	Molecular Function
GO:0000287	magnesium ion binding
GO:0003824	catalytic activity
GO:0003984	acetolactate synthase activity
GO:0016831	carboxy-lyase activity
GO:0030976	thiamine pyrophosphate binding
GO:0046872	metal ion binding
GO:0050660	flavin adenine dinucleotide binding
GO:0050695	benzoylformate decarboxylase activity

	Biological Process
GO:0009056	catabolic process
GO:0018924	mandelate metabolic process
GO:0019596	mandelate catabolic process
GO:0019752	carboxylic acid metabolic process

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Molecular Function

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Biological Process

External links

PDB	RCSB:4jub, PDBe:4jub, PDBj:4jub
PDBsum	4jub
PubMed
UniProt	P20906\|MDLC_PSEPU Benzoylformate decarboxylase (Gene Name=mdlC)

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