Structure of PDB 2qcu Chain A Binding Site BS02

Receptor Information
>2qcu Chain A (length=499) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKDLIVIGGGINGAGIAADAAGRGLSVLMLEAQDLACATSSASSKLIHGG
LRYLEHYEFRLVSEALAEREVLLKMAPHIAFPMRFRLPHRPHLRPAWMIR
IGLFMYDHLGKRTSLPGSTGLRFGANSVLKPEIKRGFEYSDCWVDDARLV
LANAQMVVRKGGEVLTRTRATSARRENGLWIVEAEDIDTGKKYSWQARGL
VNATGPWVKQFFDDGMHLPSPYGIRLIKGSHIVVPRVHTQKQAYILQNED
KRIVFVIPWMDEFSIIGTTDVEYKGDPKAVKIEESEINYLLNVYNTHFKK
QLSRDDIVWTYSGVRPLCDDESDSPQAITRDYTLDIHDENGKAPLLSVFG
GKLTTYRKLAEHALEKLTPYYQGIGPAWTKESVLPGGAIEGDRDDYAARL
RRRYPFLTESLARHYARTYGSNSELLLGNAGTVSDLGEDFGHEFYEAELK
YLVDHEWVRRADDALWRRTKQGMWLNADQQSRVSQWLVEYTQQRLSLAS
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain2qcu Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qcu Structure of glycerol-3-phosphate dehydrogenase, an essential monotopic membrane enzyme involved in respiration and metabolism.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I9 G10 G12 I13 N14 E33 A34 C39 A40 T41 S42 A44 S45 S46 L48 H50 A172 T206 G207 W209 G231 R317 G353 K354 L355 T356
Binding residue
(residue number reindexed from 1)		I7 G8 G10 I11 N12 E31 A32 C37 A38 T39 S40 A42 S43 S44 L46 H48 A170 T204 G205 W207 G229 R315 G351 K352 L353 T354
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.5.3: glycerol-3-phosphate dehydrogenase.
Gene Ontology
Molecular Function
GO:0004368 glycerol-3-phosphate dehydrogenase (quinone) activity
GO:0005515 protein binding
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0042803 protein homodimerization activity
GO:0071949 FAD binding
Biological Process
GO:0006071 glycerol metabolic process
GO:0006072 glycerol-3-phosphate metabolic process
GO:0006796 phosphate-containing compound metabolic process
GO:0009060 aerobic respiration
GO:0009061 anaerobic respiration
GO:0019563 glycerol catabolic process
GO:0019637 organophosphate metabolic process
GO:0046168 glycerol-3-phosphate catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009331 glycerol-3-phosphate dehydrogenase (FAD) complex

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2qcu, PDBe:2qcu, PDBj:2qcu
PDBsum2qcu
PubMed18296637
UniProtP13035|GLPD_ECOLI Aerobic glycerol-3-phosphate dehydrogenase (Gene Name=glpD)

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