Structure of PDB 4k9l Chain A Binding Site BS02

Receptor Information
>4k9l Chain A (length=522) 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
LMPAGIAAISQLLEGHDVVLVIGAPVFRYTQGQYLKPGTRLISVTCDPLE
AARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLH
PETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLG
FALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMN
NGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLK
GSLQEALSAKGPVLIEVSTVSP
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4k9l Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k9l Crystal Structure of the His281Thr mutant of Benzoylformate Decarboxylase from Pseudomonas putida
Resolution1.649 Å
Binding residue
(original residue number in PDB)		D428 N455 T457
Binding residue
(residue number reindexed from 1)		D424 N451 T453
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4k9l, PDBe:4k9l, PDBj:4k9l
PDBsum4k9l
PubMed
UniProtP20906|MDLC_PSEPU Benzoylformate decarboxylase (Gene Name=mdlC)

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