Structure of PDB 3a9h Chain A Binding Site BS03

Receptor Information
>3a9h Chain A (length=338) Species: 13773 (Pyrobaculum aerophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWKFKISEVASDLEVPWSIAPLGGGRYLVTERPGRLVLISPSGKKLVASF
DVANVGEAGLLGLALHPEFPKKSWVYLYASYFAEGGHIRNRVIRGRLDGS
TFKLKEVKTLIDGIPGAYIHNGGRIRFGPDGMLYITTGDAADPRLAQDLS
SLAGKILRVDEEGRPPADNPFPNSPIWSYGHRNPQGIDWHRASGVMVATE
HGPVGHDEVNIILKGGNYGWPLATGKAGRGEFVDPVIDTGSETWAPSGAS
FVHGDMFPGLRGWLLIACLRGSMLAAVNFGDNMEVRKISTFFKNVFGRLR
DVVIDDDGGILISTSNRDGRGSLRAGDDKILKIVSEQH
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 chain3a9h Chain A Residue 3001 [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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PDB3a9h Catalytic properties and crystal structure of quinoprotein aldose sugar dehydrogenase from hyperthermophilic archaeon Pyrobaculum aerophilum
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E89 H152 N215 Q217 H233 V236 T275 L301 R302 R330 R332 R352
Binding residue
(residue number reindexed from 1)		E57 H120 N183 Q185 H201 V204 T243 L269 R270 R298 R300 R320
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H152 D171 R214 T256 K258 G260
Catalytic site (residue number reindexed from 1) H120 D139 R182 T224 K226 G228
Enzyme Commision number 1.1.5.2: quinoprotein glucose dehydrogenase (PQQ, quinone).
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3a9h, PDBe:3a9h, PDBj:3a9h
PDBsum3a9h
PubMed20692227
UniProtQ8ZUN8

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