Structure of PDB 8q4h Chain B Binding Site BS01

Receptor Information
>8q4h Chain B (length=503) Species: 884048 (Desulfitobacterium hafniense TCE1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSEFPYKVDAKYQRYNSLKNFFEKTFDPEANKTPIKFHYDDVSKITGKKD
TGKDLPTLNAERLGIKGRPATHTETSILFHTQHLGAMLTQRHNETGWTGL
DEALNAGAWAVEFDYSGFNATGGGPGSVIPLYPINPMTNEIANEPVMVPG
LYNWDNIDVESVRQQGQQWKFESKEEASKIVKKATRLLGADLVGIAPYDE
RWTYSTWGRKIYKPCKMPNGRTKYLPWDLPKMLSGGGVEVFGHAKFEPDW
EKYAGFKPKSVIVFVLEEDYEAIRTSPSVISSATVGKSYSNMAEVAYKIA
VFLRKLGYYAAPCGNDTGISVPMAVQAGLGEAGRNGLLITQKFGPRHRIA
KVYTDLELAPDKPRKFGVREFCRLCKKCADACPAQAISHEKDPKVLQPED
CEVAENPYTEKWHLDSNRCGSFWAYNGSPCSNCVAVCSWNKVETWNHDVA
RIATQIPLLQDAARKFDEWFGYNGPVNPDERLESGYVQNMVKDFWNNPES
IKQ
Ligand information
Ligand IDJYF
InChIInChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-
InChIKeyKFUSEUYYWQURPO-UPHRSURJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(=CCl)Cl
OpenEye OEToolkits 2.0.7C(=C\Cl)\Cl
CACTVS 3.385ClC=CCl
CACTVS 3.385Cl\C=C/Cl
FormulaC2 H2 Cl2
Name(~{Z})-1,2-bis(chloranyl)ethene
ChEMBLCHEMBL1441128
DrugBank
ZINCZINC000008220708
PDB chain8q4h Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8q4h Structure of a membrane-bound menaquinol:organohalide oxidoreductase
Resolution2.83 Å
Binding residue
(original residue number in PDB)		W157 Y337 W471
Binding residue
(residue number reindexed from 1)		W109 Y289 W423
Annotation score5
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:0005886 plasma membrane

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:8q4h, PDBe:8q4h, PDBj:8q4h
PDBsum8q4h
PubMed37923808
UniProtQ8GJ31|PCEA2_DESHA Tetrachloroethene reductive dehalogenase (Gene Name=pceA)

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