Structure of PDB 1cru Chain A Binding Site BS04

Receptor Information
>1cru Chain A (length=448) Species: 471 (Acinetobacter calcoaceticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKI
LRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTF
KNPKSKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIG
PDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRL
NLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDD
EINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAA
GVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPS
SAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFK
SNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFT
Ligand information
Ligand IDPQQ
InChIInChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
InChIKeyMMXZSJMASHPLLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c2c([nH]c1C(=O)O)-c3c(cc(nc3C(=O)C2=O)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)c1[nH]c2c(c1)C(=O)C(=O)c3nc(cc(C(O)=O)c23)C(O)=O
ACDLabs 10.04O=C(O)c1c3c(nc(C(=O)O)c1)C(=O)C(=O)c2cc(C(=O)O)nc23
FormulaC14 H6 N2 O8
NamePYRROLOQUINOLINE QUINONE
ChEMBLCHEMBL1235421
DrugBankDB03205
ZINCZINC000001532545
PDB chain1cru Chain A Residue 504 [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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PDB1cru Active-site structure of the soluble quinoprotein glucose dehydrogenase complexed with methylhydrazine: a covalent cofactor-inhibitor complex.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Q76 H144 R228 N229 Q246 Y343 T348 A350 L376 K377 R406 R408
Binding residue
(residue number reindexed from 1)		Q76 H142 R226 N227 Q244 Y341 T346 A348 L374 K375 R404 R406
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H144 D163 R228 A269 Y271 D273 E309
Catalytic site (residue number reindexed from 1) H142 D161 R226 A267 Y269 D271 E307
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:1cru, PDBe:1cru, PDBj:1cru
PDBsum1cru
PubMed10518528
UniProtP13650|DHGB_ACICA Quinoprotein glucose dehydrogenase B (Gene Name=gdhB)

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