Structure of PDB 1mcz Chain A Binding Site BS04

Receptor Information
>1mcz 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
GIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTR
AMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQ
GPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSAS
NPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRG
LMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCD
PLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAG
RLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAG
GLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFV
IMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLE
QLKGSLQEALSAKGPVLIEVSTVS
Ligand information
Ligand IDRMN
InChIInChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1
InChIKeyIWYDHOAUDWTVEP-SSDOTTSWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH](C(O)=O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@H](C(=O)O)O
CACTVS 3.341O[C@@H](C(O)=O)c1ccccc1
ACDLabs 10.04O=C(O)C(O)c1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(C(=O)O)O
FormulaC8 H8 O3
Name(R)-MANDELIC ACID
ChEMBLCHEMBL292411
DrugBankDB02280
ZINCZINC000000164392
PDB chain1mcz Chain A Residue 534 [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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PDB1mcz Structural and Kinetic Analysis of Catalysis by a Thiamin Diphosphate-Dependent Enzyme, Benzoylformate Decarboxylase
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H281 T377 F464
Binding residue
(residue number reindexed from 1)		H280 T376 F463
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.00,Ki=1mM
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1mcz, PDBe:1mcz, PDBj:1mcz
PDBsum1mcz
PubMed12590569
UniProtP20906|MDLC_PSEPU Benzoylformate decarboxylase (Gene Name=mdlC)

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