Structure of PDB 8rg1 Chain B Binding Site BS01

Receptor Information
>8rg1 Chain B (length=452) Species: 471 (Acinetobacter calcoaceticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKI
LRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTF
KNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLV
IGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVL
RLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNS
DDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKV
AAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVA
PSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPM
FKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFT
YK
Ligand information
Ligand IDA1H0D
InChIInChI=1S/C14H8N2O10/c17-10(18)3-1-5(12(21)22)16-9(14(25)26)7(3)8-4(11(19)20)2-6(15-8)13(23)24/h1-2,15H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyOMWMZNBYJDZPNX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c([nH]c1C(=O)O)c2c(cc(nc2C(=O)O)C(=O)O)C(=O)O)C(=O)O
CACTVS 3.385OC(=O)c1[nH]c(c(c1)C(O)=O)c2c(cc(nc2C(O)=O)C(O)=O)C(O)=O
FormulaC14 H8 N2 O10
Name3-(3,5-dicarboxy-1~{H}-pyrrol-2-yl)pyridine-2,4,6-tricarboxylic acid;
PYRROLOQUINOLINE QUINONE [CHARGED]
ChEMBL
DrugBank
ZINC
PDB chain8rg1 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8rg1 Does Acinetobacter calcoaceticus glucose dehydrogenase produce self-damaging H2O2?
Resolution1.19 Å
Binding residue
(original residue number in PDB)		R228 Q231 Q246 W346 T348 L376 K377 R406 R408
Binding residue
(residue number reindexed from 1)		R228 Q231 Q246 W346 T348 L376 K377 R406 R408
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.5.2: quinoprotein glucose dehydrogenase (PQQ, quinone).
Gene Ontology
Molecular Function
GO:0008876 quinoprotein glucose dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:8rg1, PDBe:8rg1, PDBj:8rg1
PDBsum8rg1
PubMed38687614
UniProtP13650|DHGB_ACICA Quinoprotein glucose dehydrogenase B (Gene Name=gdhB)

[Back to BioLiP]