Structure of PDB 5ma2 Chain A Binding Site BS01

Receptor Information
>5ma2 Chain A (length=445) Species: 66821 (Sulfurospirillum multivorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEKEKNAAEIRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYK
GEVKPWFLSAYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDI
NYGNIYPNRFFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFA
ARMAGADLVGVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVP
LPIETDDELIIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMC
MFDMWLCQFIRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEF
GPNVRLTKVFTNMPLVPDKPIDFGVTEFCETCKKCARECPSKAITEGPRT
FEGRSIHNQSGKLQWQNDYNKCLGYWPESGGYCGVCVAVCPFTKGNIWIH
DGVEWLIDNTRFLNITEVWDGKINTYGLDADHFRDTVSFRKDRVK
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 chain5ma2 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ma2 Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
Resolution1.879 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)		R291 M292 I296 C329 C332 K333 C335 C390 P391 F392
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
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Cellular Component
External links
PDB RCSB:5ma2, PDBe:5ma2, PDBj:5ma2
PDBsum5ma2
PubMed28671181
UniProtO68252|PCEA_SULMU Tetrachloroethene reductive dehalogenase (Gene Name=pceA)

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