Structure of PDB 8q4h Chain A Binding Site BS05

Receptor Information
>8q4h Chain A (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 IDMQ7
InChIInChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+
InChIKeyRAKQPZMEYJZGPI-LJWNYQGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
ACDLabs 10.04O=C2c1c(cccc1)C(=O)C(=C2C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
CACTVS 3.341CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
OpenEye OEToolkits 1.5.0CC1=C(C(=O)c2ccccc2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
FormulaC46 H64 O2
NameMENAQUINONE-7
ChEMBLCHEMBL1230575
DrugBankDB13075
ZINCZINC000058638423
PDB chain8q4h Chain A Residue 605 [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)		S486 W487 K489 H495 A498 R499 T502 A511 F514 D515 F518
Binding residue
(residue number reindexed from 1)		S438 W439 K441 H447 A450 R451 T454 A463 F466 D467 F470
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:0005886 plasma membrane

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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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