Structure of PDB 7mgo Chain A Binding Site BS03

Receptor Information
>7mgo Chain A (length=489) Species: 78245 (Xanthobacter autotrophicus Py2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WNARNDHLTINQWATRIDEIGEVIYNVREYDAIFIGGGAAGRFGSAYLRA
MGGRQLIVDRWPFLGGSCPHNACVPHHLFSDCAAELMLARTFSGQYWFPD
MVVGIKEVVDLFRAGRNGPHGIMNFQSKEQLNLEYILNCPAIDNHTVFKA
KNLILAVGAGPGTLDVPGVNAKGVFDHATLVEELDYEPGSTVVVVGGSKT
AVEYGCFFNATGRRTVMLVRTEPLKLIKDNETRAYVLDRMKEQGMEIISG
SNVTRIEEDANGRVQAVVAMTPNGEMRIETDFVFLGLGEQPRSGLDLGPK
GEVLVNEYLQTSNVYAVGDLIGGPMEMFKARKSGCYAARNVMGEKISYTP
KNYPDFLHTHYEVSFLGMGEEEARAAGHEIVTIKMPPDTENGLNVALPAS
DRTMLYAFGKGTAHMSGFQKIVIDAKTRKVLGAHHVGYGAKDAFQYLNVL
IKQGLTVDELGDMDELHLNPTHFIQLSRLRAGSKNLVSL
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 chain7mgo Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mgo The unique Phe-His dyad of 2-ketopropyl coenzyme M oxidoreductase/carboxylase selectively promotes carboxylation and S-C bond cleavage.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V429 L431 A447 S450
Binding residue
(residue number reindexed from 1)		V395 L397 A413 S416
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.1.5: 2-oxopropyl-CoM reductase (carboxylating).
Gene Ontology
Molecular Function
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0016491 oxidoreductase activity
GO:0050628 2-oxopropyl-CoM reductase (carboxylating) activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0042208 propylene catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7mgo, PDBe:7mgo, PDBj:7mgo
PDBsum7mgo
PubMed34265301
UniProtQ56839|XECC_XANP2 2-oxopropyl-CoM reductase, carboxylating (Gene Name=xecC)

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