Structure of PDB 4c80 Chain A Binding Site BS04

Receptor Information
>4c80 Chain A (length=907) Species: 879 (Megalodesulfovibrio gigas) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIQKVITVNGIEQNLFVDAEALLSDVLRQQLGLTGVKVGCEQGQCGACSV
ILDGKVVRACVTKMKRVADGAQITTIEGVGQPENLHPLQKAWVLHGGAQC
GFCSPGFIVSAKGLLDTNADPSREDVRDWFQKHRNACRCTGYKPLVDAVM
DAAAVINGKKPETDLEFKMPADGRIWGSKYPRPTAVAKVTGTLDYGADLG
LKMPAGTLHLAMVQAKVSHANIKGIDTSEALTMPGVHSVITHKDVKGKNR
ITGLITFPTNKGDGWDRPILCDEKVFQYGDCIALVCADSEANARAAAEKV
KVDLEELPAYMSGPAAAAEDAIEIHPGTPNVYFEQPIVKGEDTGPIFASA
DVTVEGDFYVGRQPHMPIEPDVAFAYMGDDGKCYIHSKSIGVHLHLYMIA
PGVGLEPDQLVLVANPMGGTFGYKFSPTSEALVAVAAMATGRPVHLRYNY
QQQQQYTGKRSPWEMNVKFAAKKDGTLLAMESDWLVDHGPYSEFGDLLTL
RGAQFIGAGYNIPNIRGLGRTVATNHVWGSAFRGYGAPQSMFASECLMDM
LAEKLGMDPLELRYKNAYRPGDTNPTGQEPEVFSLPDMIDQLRPKYQAAL
EKAQKESTATHKKGVGISIGVYGSGLDGPDASEAWAELNADGTITVHTAW
EDHGQGADIGCVGTAHEALRPMGVAPEKIKFTWPNTATTPNSGPSGGSRQ
QVMTGNAIRVACENLLKACEKPGGGYYTYDELKAADKPTKITGNWTASGA
THCDAVTGLGKPFVVYMYGVFMAEVTVDVATGQTTVDGMTLMADLGSLCN
QLATDGQIYGGLAQGIGLALSEDFEDIKKHATLVGAGFPFIKQIPDKLDI
VYVNHPRPDGPFGASGVGELPLTSPHAAIINAIKSATGVRIYRLPAYPEK
VLEALKA
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4c80 Chain A Residue 915 [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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PDB4c80 Kinetic and Structural Studies of Aldehyde Oxidoreductase from Desulfovibrio Gigas Reveal a Dithiolene-Based Chemistry for Enzyme Activation and Inhibition by H2O2.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E899 E903
Binding residue
(residue number reindexed from 1)		E899 E903
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I390 F425 R501 F505 R533 E869 L870
Catalytic site (residue number reindexed from 1) I390 F425 R501 F505 R533 E869 L870
Enzyme Commision number 1.2.99.7: aldehyde dehydrogenase (FAD-independent).
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0033727 aldehyde dehydrogenase (FAD-independent) activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:4c80, PDBe:4c80, PDBj:4c80
PDBsum4c80
PubMed24391748
UniProtQ46509|MOP_MEGGA Aldehyde oxidoreductase (Gene Name=mop)

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