Structure of PDB 6kbw Chain A Binding Site BS01

Receptor Information
>6kbw Chain A (length=446) Species: 480520 (Myroides profundi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLNLKVGIIGAGPSGLAMLRAFESEQKKGNPIPEIKCYEKQDNWGGMWNY
TWRTGVGKYGEPIHGSMYKYLWSNGPKECLEFSDYTFMEHFKQPISSYPP
REVLFDYIQGRIKQSNARDFIKFNTVARWVDYLEDKKQFRVIFDDLVKNE
TFEEYFDYLVVGTGHFSTPNMPYFKGIDSFPGTVMHAHDFRGADQFIDKD
ILLIGSSYSAEDIGVQCFKHGSKSVTISYRTNPIGAKWPKGIEEKPIVTH
FEDNVAHFKDGSKKEYDAVILCTGYQHKFPFLPDNLRLKTKNNLYPDNLY
KGVVFNENERLIFLGMQDQYYTFNMFDTQAWFARDYMLGRIALPNKEIRD
KDIAKWVELEKTSVTGEEHVDFQTDYIKELIEMTDYPTFDLDRVAEMFKS
WLNDKETNILNYRDKVYTSVMTGVTAEEHHTPWMKELDDSLERYLD
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 chain6kbw Chain A 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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PDB6kbw Oxidation of trimethylamine to trimethylamine N-oxide facilitates high hydrostatic pressure tolerance in a generalist bacterial lineage.
Resolution1.686 Å
Binding residue
(original residue number in PDB)		W72 N74 F166 S206 S207 Y208 S209 D212 R230 C272 T273
Binding residue
(residue number reindexed from 1)		W72 N74 F166 S206 S207 Y208 S209 D212 R230 C272 T273
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:6kbw, PDBe:6kbw, PDBj:6kbw
PDBsum6kbw
PubMed33771875
UniProtA0A0B5RNJ4|TMM_MYRPR Trimethylamine monooxygenase (Gene Name=Mptmm)

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