Structure of PDB 7mgo Chain B Binding Site BS02

Receptor Information
>7mgo Chain B (length=518) Species: 78245 (Xanthobacter autotrophicus Py2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VWNARNDHLTINQWATRIDEILEAPDGGEVIYNVDENDPREYDAIFIGGG
AAGRFGSAYLRAMGGRQLIVDRWPFLGGSCPHNACVPHHLFSDCAAELML
ARTFSGQYWFPDMTVVGIKEVVDLFRAGRNGPHGIMNFQSKEQLNLEYIL
NCPAKVIDNHTVEAAGKVFKAKNLILAVGAGPGTLDVPGVNAKGVFDHAT
LVEELDYEPGSTVVVVGGSKTAVEYGCFFNATGRRTVMLVRTEPLKLIKD
NETRAYVLDRMKEQGMEIISGSNVTRIEEDANGRVQAVVAMTPNGEMRIE
TDFVFLGLGEQPRSAELAKILGLDLGPKGEVLVNEYLQTSVPNVYAVGDL
IGGPMEMFKARKSGCYAARNVMGEKISYTPKNYPDFLHTHYEVSFLGMGE
EEARAAGHEIVTIKMPPDTENGLNVALPASDRTMLYAFGKGTAHMSGFQK
IVIDAKTRKVLGAHHVGYGAKDAFQYLNVLIKQGLTVDELGDMDELHLNP
THFIQLSRLRAGSKNLVS
Ligand information
Ligand IDCOM
InChIInChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
InChIKeyZNEWHQLOPFWXOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[S](=O)(=O)CCS
OpenEye OEToolkits 1.5.0C(CS(=O)(=O)O)S
ACDLabs 10.04O=S(=O)(O)CCS
FormulaC2 H6 O3 S2
Name1-THIOETHANESULFONIC ACID
ChEMBLCHEMBL1098319
DrugBankDB09110
ZINCZINC000003831040
PDB chain7mgo Chain B Residue 602 [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)		A53 R56 F57 G79 C82 P83 R365
Binding residue
(residue number reindexed from 1)		A51 R54 F55 G77 C80 P81 R361
Annotation score5
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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