Structure of PDB 5m2g Chain B Binding Site BS02

Receptor Information
>5m2g 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 chain5m2g 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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PDB5m2g Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C339 P340 S341 I344 C372 C383 G384 C386
Binding residue
(residue number reindexed from 1)		C333 P334 S335 I338 C366 C377 G378 C380
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:5m2g, PDBe:5m2g, PDBj:5m2g
PDBsum5m2g
PubMed28671181
UniProtO68252|PCEA_SULMU Tetrachloroethene reductive dehalogenase (Gene Name=pceA)

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