Structure of PDB 6kbw Chain A Binding Site BS02

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain6kbw Chain A Residue 502 [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)		I9 G12 P13 S14 E39 K40 Q41 G46 M47 W48 H64 M67 S73 N74 V126 A127 G162 T163 Q319 T322 F326
Binding residue
(residue number reindexed from 1)		I9 G12 P13 S14 E39 K40 Q41 G46 M47 W48 H64 M67 S73 N74 V126 A127 G162 T163 Q319 T322 F326
Annotation score2
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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