Structure of PDB 8b2d Chain A Binding Site BS01

Receptor Information
>8b2d Chain A (length=448) Species: 1026882 (Methylophaga aminisulfidivorans MP) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MATRIAILGAGPSGMAQLRAFQSAQEKGAEIPELVCFEKQADWGGQWNYT
WRTGLDENGEPVHSSMYRYLWSNGPKECLEFADYTFDEHFGKPIPSYPPR
EVLWDYIKGRVEKAGVRKYIRFNTAVRHVEFNEDTQTFTVTVQDHTTDTI
YSEEFDYVVCCTGHFSTPYVPEFEGFEKFGGRILHAHDFRDALEFKGKTV
LLVGSSYSAEDIGSQCYKYGAKKVISCYRTAPMGYDWPENWDERPNLVRV
DGENAYFADGSSEKVDAIILCTGYIHHFPFLNDDLRLVTDNRLWPPNLYK
GVVWEDNPKFFYIGMQDQWYSFNMFDAQAWYARDVIMGRIPLPSKEEMKA
DSQAWREREETLKTDEEMYDFQGDYIQDLIDMTDYPSFDIPAVNKTFKEW
KHHKKENIMTFRDHSYRSLMTGTMAPKHHTPWIDALDDSLEAFLSDKS
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 chain8b2d Chain A Residue 504 [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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PDB8b2d Increased Thermostability of an Engineered Flavin-Containing Monooxygenase to Remediate Trimethylamine in Fish Protein Hydrolysates.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		G9 G11 P12 S13 E38 K39 Q40 G45 Q46 W47 H63 M66 S72 N73 V126 T162 F165 Q318 S321 F325
Binding residue
(residue number reindexed from 1)		G9 G11 P12 S13 E38 K39 Q40 G45 Q46 W47 H63 M66 S72 N73 V126 T162 F165 Q318 S321 F325
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.148: trimethylamine monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0004499 N,N-dimethylaniline monooxygenase activity
GO:0047822 hypotaurine monooxygenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:8b2d, PDBe:8b2d, PDBj:8b2d
PDBsum8b2d
PubMed37222584
UniProtF5SYD3

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