Structure of PDB 8gy2 Chain A Binding Site BS02

Receptor Information
>8gy2 Chain A (length=723) Species: 290633 (Gluconobacter oxydans 621H) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEDTGTAITSSDNGGHPGDWLSYGRSYSEQRYSPLDQINTENVGKLKLAW
HYDLDTNRGQEGTPLIVNGVMYATTNWSKMKALDAATGKLLWSYDPKVPG
NIADRGCCDTVSRGAAYWNGKVYFGTFDGRLIALDAKTGKLVWSVYTIPK
EAQLGHQRSYTVDGAPRIAKGKVLIGNGGAEFGARGFVSAFDAETGKLDW
RFFTVPNPENKPDGAASDDILMSKAYPTWGKNGAWKQQGGGGTVWDSLVY
DPVTDLVYLGVGNGSPWNYKFRSEGKGDNLFLGSIVAINPDTGKYVWHFQ
ETPMDEWDYTSVQQIMTLDMPVNGEMRHVIVHAPKNGFFYIIDAKTGKFI
TGKPYTYENWANGLDPVTGRPNYVPDALWTLTGKPWLGIPGELGGHNFAA
MAYSPKTKLVYIPAQQIPLLYDGQKGGFKAYHDAWNLGLDMNKIGLFDDN
DPEHVAAKKDFLKVLKGWTVAWDPEKMAPAFTINHKGPWNGGLLATAGNV
IFQGLANGEFHAYDATNGNDLYSFPAQSAIIAPPVTYTANGKQYVAVEVG
WGGIYPFLYGGVARTSGWTVNHSRVIAFSLDGKDSLPPKNELGFTPVKPV
PTYDEARQKDGYFMYQTFCSACHGDNAISGGVLPDLRWSGAPRGRESFYK
LVGRGALTAYGMDRFDTSMTPEQIEDIRNFIVKRANESYDDEVKARENST
GVPNDQFLNVPQSTADVPTADHP
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 chain8gy2 Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gy2 Experimental and Theoretical Insights into Bienzymatic Cascade for Mediatorless Bioelectrochemical Ethanol Oxidation with Alcohol and Aldehyde Dehydrogenases
Resolution2.5 Å
Binding residue
(original residue number in PDB)		C141 C142 D197 G213 A214 E215 W279 N297 D342 K369 F432 W523
Binding residue
(residue number reindexed from 1)		C107 C108 D163 G179 A180 E181 W245 N263 D308 K335 F398 W489
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.5.5: alcohol dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0009055 electron transfer activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0020037 heme binding
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8gy2, PDBe:8gy2, PDBj:8gy2
PDBsum8gy2
PubMed
UniProtO05542|ADHA_GLUOX Alcohol dehydrogenase (quinone), dehydrogenase subunit (Gene Name=adhA)

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