Structure of PDB 5iq1 Chain B Binding Site BS01

Receptor Information
>5iq1 Chain B (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 chain5iq1 Chain B 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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PDB5iq1 Structural mechanism for bacterial oxidation of oceanic trimethylamine into trimethylamine N-oxide
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y67 W71 N73 F165 N169 P171 Y173 S206 S207 S208 D211 R229 S230 C271 T272 G273
Binding residue
(residue number reindexed from 1)		Y66 W70 N72 F164 N168 P170 Y172 S205 S206 S207 D210 R228 S229 C270 T271 G272
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:5iq1, PDBe:5iq1, PDBj:5iq1
PDBsum5iq1
PubMed27997715
UniProtA3SLM3|TMM_ROSNI Trimethylamine monooxygenase (Gene Name=tmm)

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