Structure of PDB 5gsn Chain C Binding Site BS01

Receptor Information
>5gsn Chain C (length=445) Species: 89187 (Roseovarius nubinhibens ISM) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKRVAVIGAGPSGLAQLRAFQSAADQGAEIPEIVCFEKQANWGGLWNYTW
RTGLDENGEPVHCSMYRYLWSNGPKEGLEFADYSFEEHFGKQIASYPPRA
VLFDYIEGRVHKADVRKWIRFNSPVRWVSYDAETAKFTVTAHNHETDSTY
SAAFDHVICASGHFSTPNVPFYEGFDTFNGRIVHAHDFRDAREFEGKDVL
VMGASSSAEDIGSQCWKYGAKSITSCYRSAPMGYAWPDNWEEKPALEKLT
GKTAHFADGSTRDVDAIILCTGYKHFFSFLPDDLRLKTANRLATADLYKG
VAYVHNPAMFYLGMQDQWFTFNMFDAQAWWVRDAILGRITLPKDKAAMLA
DVAERETREEASDDVKYAIRYQADYVKELVAETDYPSFDIDGACDAFFEW
KKHKAKDIMAFRDNSYKSVITGTMAPVHHTPWKEALDDSMEAYLQ
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 chain5gsn Chain C Residue 501 [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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PDB5gsn Structural mechanism for bacterial oxidation of oceanic trimethylamine into trimethylamine N-oxide
Resolution2.203 Å
Binding residue
(original residue number in PDB)		N73 F165 P171 Y173 A205 S206 S207 S208 R229 S230 C271 T272 D317 Q318
Binding residue
(residue number reindexed from 1)		N72 F164 P170 Y172 A204 S205 S206 S207 R228 S229 C270 T271 D316 Q317
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.13.148: trimethylamine monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0004499 N,N-dimethylaniline monooxygenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:5gsn, PDBe:5gsn, PDBj:5gsn
PDBsum5gsn
PubMed27997715
UniProtA3SLM3|TMM_ROSNI Trimethylamine monooxygenase (Gene Name=tmm)

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