Structure of PDB 5gsn Chain C Binding Site BS03

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 IDMMZ
InChIInChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
InChIKeyPMRYVIKBURPHAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CN1C=CNC1=S
ACDLabs 10.04S=C1N(C=CN1)C
FormulaC4 H6 N2 S
Name1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE;
METHIMAZOLE
ChEMBLCHEMBL1515
DrugBankDB00763
ZINCZINC000001187543
PDB chain5gsn Chain C Residue 503 [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 S208
Binding residue
(residue number reindexed from 1)		N72 S207
Annotation score1
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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