Structure of PDB 1flg Chain A Binding Site BS03

Receptor Information
>1flg Chain A (length=582) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDVTWEDIANDDKTTGDVLQYGMGTHAQRWSPLKQVNADNVFKLTPAWSY
SFGDEKQRGQESQAIVSDGVIYVTASYSRLFALDAKTGKRLWTYNHRLPD
DIRPCCDVVNRGAAIYGDKVFFGTLDASVVALNKNTGKVVWKKKFADHGA
GYTMTGAPTIVKDGKTGKVLLIHGSSGDEFGVVGRLFARDPDTGEEIWMR
PFVEGHMGRLNGKDSTVTGDVKAPSWPDDRNSPTGKVESWSHGGGAPWQS
ASFDAETNTIIVGAGNPGPWNTWARTAKGGNPHDYDSLYTSGQVGVDPSS
GEVKWFYQHTPNDAWDFSGNNELVLFDYKAKDGKIVKATAHADRNGFFYV
VDRSNGKLQNAFPFVDNITWASHIDLKTGRPVEREGQRPPLPEPGQKHGK
AVEVSPPFLGGKNWNPMAYSQDTGLFYVPANHWKEDYWTEEVSYTKGSAY
LGMGFRIKRMYDDHVGSLRAMDPVSGKVVWEHKEHLPLWAGVLATAGNLV
FTGTGDGYFKAFDAKSGKELWKFQTGSGIVSPPITWEQDGEQYLGVTVGY
GGAVPLWGGDMADLTRPVAQGGSFWVFKLPSW
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 chain1flg Chain A Residue 701 [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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PDB1flg X-ray structure of the quinoprotein ethanol dehydrogenase from Pseudomonas aeruginosa: basis of substrate specificity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E61 C105 C106 R111 T155 S176 G177 D178 W248 R344 N413 W414 W489 G552 A553
Binding residue
(residue number reindexed from 1)		E61 C105 C106 R111 T155 S176 G177 D178 W248 R344 N413 W414 W489 G552 A553
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E179 N266 D316
Catalytic site (residue number reindexed from 1) E179 N266 D316
Enzyme Commision number 1.1.2.8: alcohol dehydrogenase (cytochrome c).
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0046872 metal ion binding
GO:0052934 alcohol dehydrogenase (cytochrome c) activity
Biological Process
GO:0006068 ethanol catabolic process
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1flg, PDBe:1flg, PDBj:1flg
PDBsum1flg
PubMed10736230
UniProtQ9Z4J7|QEDH_PSEAE Quinoprotein ethanol dehydrogenase (Gene Name=exaA)

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