Structure of PDB 5m8w Chain B Binding Site BS01

Receptor Information
>5m8w Chain B (length=419) Species: 66821 (Sulfurospirillum multivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAEIRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYKGEVKPW
FLSAYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDINYGNIY
PNRFFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFAARMAGA
DLVGVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVPLPIETD
DELIIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMCMFDMWL
CQFIRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEFGPNVRL
TKVFTNMPLVPDKPIDFGVTEFCETCKKCARECPSKAITEGPRTFEGRSI
HNQSGKLQWQNDYNKCLGYWPESGGYCGVCVAVCPFTKNITEVWDGKINT
YGLDADHFRDTVSFRKDRV
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 chain5m8w Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5m8w Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Resolution2.279 Å
Binding residue
(original residue number in PDB)		R291 M292 I296 F328 C329 C332 C335 C390 P391 F392
Binding residue
(residue number reindexed from 1)		R285 M286 I290 F322 C323 C326 C329 C384 P385 F386
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:5m8w, PDBe:5m8w, PDBj:5m8w
PDBsum5m8w
PubMed28671181
UniProtO68252|PCEA_SULMU Tetrachloroethene reductive dehalogenase (Gene Name=pceA)

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