Structure of PDB 5m8w Chain A Binding Site BS01
Receptor Information
>5m8w Chain A (length=443) Species:
66821
(Sulfurospirillum multivorans) [
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KEKNAAEIRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYKGE
VKPWFLSAYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDINY
GNIYPNRFFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFAAR
MAGADLVGVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVPLP
IETDDELIIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMCMF
DMWLCQFIRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEFGP
NVRLTKVFTNMPLVPDKPIDFGVTEFCETCKKCARECPSKAITEGPRTFE
GRSIHNQSGKLQWQNDYNKCLGYWPESGGYCGVCVAVCPFTKGNIWIHDG
VEWLIDNTRFLNITEVWDGKINTYGLDADHFRDTVSFRKDRVK
Ligand information
Ligand ID
SF4
InChI
InChI=1S/4Fe.4S
InChIKey
LJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.7
[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385
S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
Formula
Fe4 S4
Name
IRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain
5m8w Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
5m8w
Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Resolution
2.279 Å
Binding residue
(original residue number in PDB)
R291 M292 I296 C329 C332 K333 C335 C390 P391 F392
Binding residue
(residue number reindexed from 1)
R289 M290 I294 C327 C330 K331 C333 C388 P389 F390
Annotation score
1
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
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Cellular Component
External links
PDB
RCSB:5m8w
,
PDBe:5m8w
,
PDBj:5m8w
PDBsum
5m8w
PubMed
28671181
UniProt
O68252
|PCEA_SULMU Tetrachloroethene reductive dehalogenase (Gene Name=pceA)
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