Structure of PDB 2rgo Chain A Binding Site BS01

Receptor Information
>2rgo Chain A (length=557) Species: 1306 (Streptococcus sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFSNKTRQDSIQKMQQEELDLLIIGGGITGAGVAVQAAASGIKTGLIEMQ
DFAEGTSSRSTKLVHGGIRYLKTFDVEVVADTVGERAVVQGIAPHIPKPD
PMLLPIYEDEGATTFNMFSVKVAMDLYDKLANVTGTKYENYTLTPEEVLE
REPFLKKEGLKGAGVYLDFRNNDARLVIDNIKKAAEDGAYLVSKMKAVGF
LYEGDQIVGVKARDLLTDEVIEIKAKLVINTSGPWVDKVRNLNFTRPVSP
KMRPTKGIHLVVDAKKLPVPQPTYFDTGKQDGRMVFAIPRENKTYFGTTD
TDYQGDFTDPKVTQEDVDYLLDVINHRYPEANITLADIEASWAGLRPLLI
GNSGSDYNGGTISRGSSLEREPDGLLTLSGGKITDYRKMAEGALRLIRQL
LKEEYGIETKEIDSKKYQISGGNFDPTKLEETVTELAKEGVAAGLEEEDA
TYIADFYGTNARRIFELAKEAPYPGLSLAESARLRYGLEEEMVLAPGDYL
IRRTNHLLFERDQLDEIKQPVIDAIAEYFGWTEEEKAQQTKRLEALIAES
DLRELKG
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 chain2rgo Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rgo Structure of alpha-glycerophosphate oxidase from Streptococcus sp.: a template for the mitochondrial alpha-glycerophosphate dehydrogenase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G25 I28 T29 E48 M49 Q50 T56 S57 A197 S232 G233 W235 G257 G344 L345 Y357 K429 I430 T431
Binding residue
(residue number reindexed from 1)		G25 I28 T29 E48 M49 Q50 T56 S57 A197 S232 G233 W235 G257 G344 L345 Y357 K382 I383 T384
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.3.21: glycerol-3-phosphate oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004368 glycerol-3-phosphate dehydrogenase (quinone) activity
GO:0004369 glycerol-3-phosphate oxidase activity
Biological Process
GO:0006071 glycerol metabolic process
GO:0006072 glycerol-3-phosphate metabolic process
GO:0006796 phosphate-containing compound metabolic process
GO:0019637 organophosphate metabolic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2rgo, PDBe:2rgo, PDBj:2rgo
PDBsum2rgo
PubMed18154320
UniProtD0VWP7

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