Structure of PDB 1mo9 Chain B Binding Site BS02

Receptor Information
>1mo9 Chain B (length=522) Species: 78245 (Xanthobacter autotrophicus Py2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVWNARNDHLTINQWATRIDEILEAPDGGEVIYNVDENDPREYDAIFIGG
GAAGRFGSAYLRAMGGRQLIVDRWPFLGGSCPHNACVPHHLFSDCAAELM
LARTFSGQYWFPDMTEKVVGIKEVVDLFRAGRNGPHGIMNFQSKEQLNLE
YILNCPAKVIDNHTVEAAGKVFKAKNLILAVGAGPGTLDVPGVNAKGVFD
HATLVEELDYEPGSTVVVVGGSKTAVEYGCFFNATGRRTVMLVRTEPLKL
IKDNETRAYVLDRMKEQGMEIISGSNVTRIEEDANGRVQAVVAMTPNGEM
RIETDFVFLGLGEQPRSAELAKILGLDLGPKGEVLVNEYLQTSVPNVYAV
GDLIGGPMEMFKARKSGCYAARNVMGEKISYTPKNYPDFLHTHYEVSFLG
MGEEEARAAGHEIVTIKMPPDTENGLNVALPASDRTMLYAFGKGTAHMSG
FQKIVIDAKTRKVLGAHHVGYGAKDAFQYLNVLIKQGLTVDELGDMDELF
LNPTHFIQLSRLRAGSKNLVSL
Ligand information
Ligand IDKPC
InChIInChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)
InChIKeyCRNXHFXAXBWIRH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)CSCCS(=O)(=O)O
CACTVS 3.341CC(=O)CSCC[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)CCSCC(=O)C
FormulaC5 H10 O4 S2
Name(2-[2-KETOPROPYLTHIO]ETHANESULFONATE
ChEMBL
DrugBankDB03163
ZINCZINC000001532281
PDB chain1mo9 Chain B Residue 1016 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1mo9 Structural Basis for CO2 Fixation by a Novel Member of the Disulfide Oxidoreductase Family of Enzymes, 2-Ketopropyl Coenzyme M Oxidoreductase/Carboxylase
Resolution1.65 Å
Binding residue
(original residue number in PDB)		R56 F57 P83 P136 M140 R365
Binding residue
(residue number reindexed from 1)		R55 F56 P82 P135 M139 R364
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) A53 L78 C82 C87 H90 F112 P113 H137 K224 E228 R365 F501 N503 I508
Catalytic site (residue number reindexed from 1) A52 L77 C81 C86 H89 F111 P112 H136 K223 E227 R364 F500 N502 I507
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1mo9, PDBe:1mo9, PDBj:1mo9
PDBsum1mo9
PubMed12390015
UniProtQ56839|XECC_XANP2 2-oxopropyl-CoM reductase, carboxylating (Gene Name=xecC)

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