Structure of PDB 8b2d Chain B Binding Site BS02

Receptor Information
>8b2d Chain B (length=444) Species: 1026882 (Methylophaga aminisulfidivorans MP) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATRIAILGAGPSGMAQLRAFQSAQEKGAEIPELVCFEKQADWGGQWNYTW
RTGLDENGEPVHSSMYRYLWSNGPKECLEFADYTFDEHFGKPIPSYPPRE
VLWDYIKGRVEKAGVRKYIRFNTAVRHVEFNEDTQTFTVTVQDHTTDTIY
SEEFDYVVCCTGHFSTPYVPEFEGFEKFGGRILHAHDFRDALEFKGKTVL
LVGSSYSAEDIGSQCYKYGAKKVISCYRTAPMGYDWPENWDERPNLVRVD
GENAYFADGSSEKVDAIILCTGYIHHFPFLNDDLRLVTDNRLWPPNLYKG
VVWEDNPKFFYIGMQDQWYSFNMFDAQAWYARDVIMGRIPLPSKEEMKAD
SQAWREREETLKTDEEMYDFQGDYIQDLIDMTDYPSFDIPAVNKTFKEWK
HHKKENIMTFRDHSYRSLMTGTMAPKHHTPWIDALDDSLEAFLS
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8b2d Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		Y67 N73 F165 S205 S206 Y207 S208 D211 R229 N246 C271 T272
Binding residue
(residue number reindexed from 1)		Y66 N72 F164 S204 S205 Y206 S207 D210 R228 N245 C270 T271
Annotation score4
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

[Back to BioLiP]