Structure of PDB 3da1 Chain A Binding Site BS01

Receptor Information
>3da1 Chain A (length=496) Species: 272558 (Halalkalibacterium halodurans C-125) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFSAKKRDKCIGEMSEKQLDLLVIGGGITGAGIALDAQVRGIQTGLVEMN
DFASGTSSRSTKLVHGVGKERAIVYENAPHVTTPEWMLLPIFKRYMLNEK
QTLEKEPLLRKENLKGGGIYVEYRTDDARLTLEIMKEAVARGAVALNYMK
VESFIYDQGKVVGVVAKDRLTDTTHTIYAKKVVNAAGPWVDTLREKDRSK
HGKYLKLSKGVHLVVDQSRFPLRQAVYFDTESDGRMIFAIPREGKTYIGT
TDTFYDKDIASPRMTVEDRDYILAAANYMFPSLRLTADDVESSWAGLRPL
IHEDEIFFSDSGLISIAGGKLTGYRKMAERTVDAVAQGLNVNEPCTTAAI
RLSGGLAEGAQGFPRFLDEASRKGAKLGFDADEVRRLAKLYGSNVDHVLN
YAYEGKEEAEHYGLPALLLGQLQYGVEQEMVATPLDFFVRRTGALFFNIS
LVHQWKEAVLRWMAEEFSWTEEEKTRFQNELETELKMAVDPLFQVE
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 chain3da1 Chain A Residue 609 [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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PDB3da1 X-Ray structure of the glycerol-3-phosphate dehydrogenase from Bacillus halodurans complexed with FAD. Northeast Structural Genomics Consortium target BhR167.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		I24 G27 I28 T29 E48 M49 G55 S57 S60 T61 L63 H65 V193 G229 W231 L235 G252 T292 G338 R340 G372 K373 L374
Binding residue
(residue number reindexed from 1)		I24 G27 I28 T29 E48 M49 G55 S57 S60 T61 L63 H65 V151 G187 W189 L193 G210 T250 G296 R298 G319 K320 L321
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.5.3: glycerol-3-phosphate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004368 glycerol-3-phosphate dehydrogenase (quinone) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006071 glycerol metabolic process
GO:0006072 glycerol-3-phosphate metabolic process
GO:0006796 phosphate-containing compound metabolic process
GO:0019563 glycerol catabolic process
GO:0019637 organophosphate metabolic process
Cellular Component
GO:0009331 glycerol-3-phosphate dehydrogenase (FAD) complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3da1, PDBe:3da1, PDBj:3da1
PDBsum3da1
PubMed
UniProtQ9KDW6

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