Structure of PDB 4l80 Chain D Binding Site BS03

Receptor Information
>4l80 Chain D (length=344) Species: 1108 (Chloroflexus aurantiacus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKLAHNFYKPLAIGAPEPIRELPVRPERVVHFFPPHVEKIRARIPEVAKQ
VDVLCGNLEDAIPMDAKEAARNGFIEVVKATDFGDTALWVRVNALNSPWV
LDDIAEIVAAVGNKLDVIMIPKVEGPWDIHFVDQYLALLEARHQIKKPIL
IHALLETAQGMVNLEEIAGASPRMHGFSLGPADLAASRGMKTTRVGGGHP
FYGVLADPQAERPFYQQDLWHYTIARMVDVAVAHGLRAFYGPFGDIKDEA
ACEAQFRNAFLLGCTGAWSLAPNQIPIAKRVFSPDVNEVLFAKRILEAMP
DGSGVAMIDGKMQDDATWKQAKVIVDLARMIAKKDPDLAQAYGL
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4l80 Chain D Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4l80 The crystal structures of the tri-functional Chloroflexus aurantiacus and bi-functional Rhodobacter sphaeroides malyl-CoA lyases and comparison with CitE-like superfamily enzymes and malate synthases.
Resolution2.008 Å
Binding residue
(original residue number in PDB)		E157 D184
Binding residue
(residue number reindexed from 1)		E156 D183
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.3.24: malyl-CoA lyase.
4.1.3.25: (S)-citramalyl-CoA lyase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0043959 L-erythro-3-methylmalyl-CoA lyase activity
GO:0046872 metal ion binding
GO:0047777 (S)-citramalyl-CoA lyase activity
GO:0050083 malyl-CoA lyase activity
Biological Process
GO:0006107 oxaloacetate metabolic process
GO:0015977 carbon fixation
GO:0043427 carbon fixation by 3-hydroxypropionate cycle

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4l80, PDBe:4l80, PDBj:4l80
PDBsum4l80
PubMed24206647
UniProtS5N020|MCLA_CHLAU Malyl-CoA/beta-methylmalyl-CoA/citramalyl-CoA lyase (Gene Name=mcl)

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