Structure of PDB 5ma2 Chain A Binding Site BS04

Receptor Information

>5ma2 Chain A (length=445) Species: 66821 (Sulfurospirillum multivorans)

AEKEKNAAEIRQQFAMTAGSPIIVNDKLERYAEVRTAFTHPTSFFKPNYK
GEVKPWFLSAYDEKVRQIENGENGPKMKAKNVGEARAGRALEAAGWTLDI
NYGNIYPNRFFMLWSGETMTNTQLWAPVGLDRRPPDTTDPVELTNYVKFA
ARMAGADLVGVARLNRNWVYSEAVTIPADVPYEQSLHKEIEKPIVFKDVP
LPIETDDELIIPNTCENVIVAGIAMNREMMQTAPNSMACATTAFCYSRMC
MFDMWLCQFIRYMGYYAIPSCNGVGQSVAFAVEAGLGQASRMGACITPEF
GPNVRLTKVFTNMPLVPDKPIDFGVTEFCETCKKCARECPSKAITEGPRT
FEGRSIHNQSGKLQWQNDYNKCLGYWPESGGYCGVCVAVCPFTKGNIWIH
DGVEWLIDNTRFLNITEVWDGKINTYGLDADHFRDTVSFRKDRVK

Ligand information

• Ligand ID: IOL
• InChI: InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChIKey: VSMDINRNYYEDRN-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: Ic1ccc(O)cc1
  CACTVS 3.341: Oc1ccc(I)cc1
  OpenEye OEToolkits 1.5.0: c1cc(ccc1O)I
• Formula: C6 H5 I O
• Name: 4-IODOPHENOL
• ChEMBL: CHEMBL56475
• DrugBank: DB03002
• ZINC: ZINC000000391103
• PDB chain: 5ma2 Chain A Residue 509

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ma2 Cobamide-mediated enzymatic reductive dehalogenation via long-range electron transfer.
• Resolution: 1.879 Å
• Binding residue (original residue number in PDB): F38 W56 W96 Y102 Y246 W376 Y382
• Binding residue (residue number reindexed from 1): F38 W56 W96 Y102 Y246 W376 Y382
• 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

External links

• PDB: RCSB:5ma2, PDBe:5ma2, PDBj:5ma2
• PDBsum: 5ma2
• PubMed: 28671181
• UniProt: O68252|PCEA_SULMU Tetrachloroethene reductive dehalogenase (Gene Name=pceA)