Structure of PDB 5ma2 Chain B Binding Site BS01

Receptor Information
>5ma2 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]
AEIRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYKGEVKPWF
LSAYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDINYGNIYP
NRFFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFAARMAGAD
LVGVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVPLPIETDD
ELIIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMCMFDMWLC
QFIRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEFGPNVRLT
KVFTNMPLVPDKPIDFGVTEFCETCKKCARECPSKAITEGPRTFEGRSIH
NQSGKLQWQNDYNKCLGYWPESGGYCGVCVAVCPFTKGNITEVWDGKINT
YGLDADHFRDTVSFRKDRV
Ligand information
Ligand IDIOL
InChIInChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKeyVSMDINRNYYEDRN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Ic1ccc(O)cc1
CACTVS 3.341Oc1ccc(I)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1O)I
FormulaC6 H5 I O
Name4-IODOPHENOL
ChEMBLCHEMBL56475
DrugBankDB03002
ZINCZINC000000391103
PDB chain5ma2 Chain A Residue 511 [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)		L124 P127
Binding residue
(residue number reindexed from 1)		L117 P120
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:5ma2, PDBe:5ma2, PDBj:5ma2
PDBsum5ma2
PubMed28671181
UniProtO68252|PCEA_SULMU Tetrachloroethene reductive dehalogenase (Gene Name=pceA)

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