Structure of PDB 3pnd Chain D Binding Site BS01

Receptor Information
>3pnd Chain D (length=310) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQVLEGKTMGTLWRVSVVGIDAKRAAELQTKIQTQLDADDWLLSTYKNDS
ALMRFNHSRSLAPWPVSEAMADIVTSALRIGAKTDGAMDITVGPLVNLWG
FGPDRQPLHIPTPAQIDAAKAKTGLQHLQVIDRAGHQFLQKDLPDLYVDL
STVGEGYAADHLARLMEQEGIARYLVSVGGALSSRGMNAQGQPWRVAIQK
PTQAIVDINGHGISTSGSYRNYYELDGKRVSHVIDPQTGRPIEHNLVSVT
VIAPTALEADGWDTGLMVLGTQKAQEVVRREGLAVFMIMKEGEGFKTWMS
PQFKTFLVSD
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 chain3pnd Chain D Residue 500 [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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PDB3pnd FAD binding by ApbE protein from Salmonella enterica: a new class of FAD-binding proteins.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		M41 S76 Y78 D121 V124 V128 D181 S183 T184 E187 H270 V271 I272
Binding residue
(residue number reindexed from 1)		M9 S44 Y46 D89 V92 V96 D149 S151 T152 E155 H232 V233 I234
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.180: FAD:protein FMN transferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0017013 protein flavinylation
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3pnd, PDBe:3pnd, PDBj:3pnd
PDBsum3pnd
PubMed21148731
UniProtP41780|APBE_SALTY FAD:protein FMN transferase (Gene Name=apbE)

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