Structure of PDB 4l80 Chain F Binding Site BS03

Receptor Information
>4l80 Chain F (length=347) 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
FYGVLADPQEGQAERPFYQQDLWHYTIARMVDVAVAHGLRAFYGPFGDIK
DEAACEAQFRNAFLLGCTGAWSLAPNQIPIAKRVFSPDVNEVLFAKRILE
AMPDGSGVAMIDGKMQDDATWKQAKVIVDLARMIAKKDPDLAQAYGL
Ligand information
Ligand IDOXL
InChIInChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2
InChIKeyMUBZPKHOEPUJKR-UHFFFAOYSA-L
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		[O-]C(=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(=O)(C(=O)[O-])[O-]
FormulaC2 O4
NameOXALATE ION
ChEMBL
DrugBank
ZINC
PDB chain4l80 Chain F Residue 402 [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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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 G181 P182 A183 D184 P246 W272
Binding residue
(residue number reindexed from 1)		E156 G180 P181 A182 D183 P245 W271
Annotation score2
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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