Structure of PDB 4l9y Chain A Binding Site BS01

Receptor Information

>4l9y Chain A (length=314) Species: 272943 (Cereibacter sphaeroides 2.4.1)

SFRLQPAPPARPNRCQLFGPGSRPALFEKMAASAADVINLDLEDSVAPDD
KAQARANIIEAINGLDWGRKYLSVRINGLDTPFWYRDVVDLLEQAGDRLD
QIMIPKVGCAADVYAVDALVTAIERAKGRTKPLSFEVIIESAAGIAHVEE
IAASSPRLQAMSLGAADFAASMGMQTTGIGGTQENYYMLHDGQKHWSDPW
HWAQAAIVAACRTHGILPVDGPFGDFSDDEGFRAQARRSATLGMVGKWAI
HPKQVALANEVFTPSETAVTEAREILAAMDAAKARGEGATVYKGRLVDIA
SIKQAEVIVRQAEM

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4l9y Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4l9y 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.
• Resolution: 2.102 Å
• Binding residue (original residue number in PDB): E141 D168
• Binding residue (residue number reindexed from 1): E140 D167
• Annotation score: 1

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

External links

• PDB: RCSB:4l9y, PDBe:4l9y, PDBj:4l9y
• PDBsum: 4l9y
• PubMed: 24206647
• UniProt: Q3J5L6|MCAL_CERS4 L-malyl-CoA/beta-methylmalyl-CoA lyase (Gene Name=mcl1)