Structure of PDB 1c9u Chain A Binding Site BS04

Receptor Information
>1c9u Chain A (length=444) Species: 471 (Acinetobacter calcoaceticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKI
LRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTF
KNPKPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQK
IYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDG
SIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINL
IVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPV
TKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYV
YKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNR
YRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFT
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 chain1c9u Chain A Residue 1004 [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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PDB1c9u Structure and mechanism of soluble quinoprotein glucose dehydrogenase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q76 H144 R228 N229 Q246 Y343 W346 T348 L376 K377 R406 R408
Binding residue
(residue number reindexed from 1)		Q76 H138 R222 N223 Q240 Y337 W340 T342 L370 K371 R400 R402
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) H138 D157 R222 A263 Y265 D267 E303
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:1c9u, PDBe:1c9u, PDBj:1c9u
PDBsum1c9u
PubMed10508152
UniProtP13650|DHGB_ACICA Quinoprotein glucose dehydrogenase B (Gene Name=gdhB)

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