Structure of PDB 5m8u Chain B Binding Site BS03

Receptor Information
>5m8u Chain B (length=418) Species: 66821 (Sulfurospirillum multivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEIRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYKGEVKPWF
LSAYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDINYGNIYP
NRFFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFAARMAGAD
LVGVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVPLPIETDD
ELIIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMCMFDMWLC
QFIRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEFGPNVRLT
KVFTNMPLVPDKPIDFGVTEFCETCKKCARECPSKAITEGPRTFEGRSIH
NQSGKLQWQNDYNKCLGYWPESGGYCGVCVAVCPFTKNITEVWDGKINTY
GLDADHFRDTVSFRKDRV
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain5m8u Chain B Residue 502 [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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PDB5m8u Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C339 P340 I344 C372 C383 C386
Binding residue
(residue number reindexed from 1)		C332 P333 I337 C365 C376 C379
Annotation score1
Enzymatic activity
Enzyme Commision number 1.21.99.5: tetrachloroethene reductive dehalogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5m8u, PDBe:5m8u, PDBj:5m8u
PDBsum5m8u
PubMed28671181
UniProtO68252|PCEA_SULMU Tetrachloroethene reductive dehalogenase (Gene Name=pceA)

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