Structure of PDB 5ma2 Chain B Binding Site BS08

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 B Residue 509 [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)		F38 W56 W96 Y102 Y246 W376 Y382
Binding residue
(residue number reindexed from 1)		F31 W49 W89 Y95 Y239 W369 Y375
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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