Structure of PDB 2r4e Chain A Binding Site BS02

Receptor Information
>2r4e Chain A (length=494) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
METKDLIVIGGGINGAGIAADAAGRGLSVLMLEAQDLACATSSASSKLIH
GGLRYLEHYEFRLVSEALAEREVLLKMAPHIAFPMRFRLPHRPHLRPAWM
IRIGLFMYDHLGKRTSLPGSTGLRFGANSVLKPEIKRGFEYSDCWVDDAR
LVLANAQMVVRKGGEVLTRTRATSARRENGLWIVEAEDIDTGKKYSWQAR
GLVNATGPWVKQFFDDGMHLPSPYGIRLIKGSHIVVPRVHTQKQAYILQN
EDKRIVFVIPWMDEFSIIGTTDVEYKGDPKAVKIEESEINYLLNVYNTHF
KKQLSRDDIVWTYSGVRPLCDDESDSPQAITRDYTLDIHDENGKAPLLSV
FGGKLTTYRKLAEHALEKLTPYYQGIGPAWTKESVLPGGAIEGDRDDYAA
RLRRRYPFLTESLARHYARTYGSNSELLLGNAGTVSDLGEDFGHEFYEAE
LKYLVDHEWVRRADDALWRRTKQGMWLNADQQSRVSQWLVEYTQ
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 chain2r4e Chain A Residue 600 [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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PDB2r4e Structure of glycerol-3-phosphate dehydrogenase, an essential monotopic membrane enzyme involved in respiration and metabolism.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I9 G10 G12 I13 N14 E33 A34 C39 T41 S42 A44 S45 S46 L48 A172 T206 G207 W209 G231 R317 G353 K354 L355 T356
Binding residue
(residue number reindexed from 1)		I9 G10 G12 I13 N14 E33 A34 C39 T41 S42 A44 S45 S46 L48 A172 T206 G207 W209 G231 R317 G353 K354 L355 T356
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:2r4e, PDBe:2r4e, PDBj:2r4e
PDBsum2r4e
PubMed18296637
UniProtP13035|GLPD_ECOLI Aerobic glycerol-3-phosphate dehydrogenase (Gene Name=glpD)

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