Structure of PDB 6hns Chain B Binding Site BS01

Receptor Information
>6hns Chain B (length=442) Species: 267850 (Nitrincola lacisaponensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRVAIIGAGPCGLAQLRAFQSAAAKGAAIPELVCFEKQSDWGGMWNYTWR
TGVDEHGEPVHGSMYRYLWSNGPKECLEFADYTFDEHFGRPIGSYPPREV
LWDYIKGRVEKAGVRDYIRFNTAVRQVSYDETSGLFSVTVQDHSNNRVYT
ETFDYVVNACGHFSTPNTPYFEGFERFGGRVLHAHDFRDALEFKDKDILV
VGSSYSAEDIGSQCYKYGARSITSCYRSAPMGYQWPQNWEEKPLLQRVDS
DTAWFADGSHKRIDAIILCTGYQHHFPFLPDSLRLITENRLWPLKLYKGI
FWEDNPKFLYLGMQDQWYSFNMFDAQAWYARDVILGRISLPGKAEMQAEN
QAWREREEKLQTAQEMFEFQGSYIQHLIDATDYPSFDIQAVNETFLAWKH
DKYEDIMGYRNKCYRSLMTGTLATPHHTPWLDALDDSLEAYL
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 chain6hns 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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PDB6hns Characterization of a thermostable flavin-containing monooxygenase from Nitrincola lacisaponensis (NiFMO).
Resolution1.84 Å
Binding residue
(original residue number in PDB)		G9 G11 P12 C13 E38 K39 Q40 G45 M46 W47 H63 M66 S72 N73 A125 V126 C162 F165 Q318 S321 F325
Binding residue
(residue number reindexed from 1)		G7 G9 P10 C11 E36 K37 Q38 G43 M44 W45 H61 M64 S70 N71 A123 V124 C160 F163 Q316 S319 F323
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.148: trimethylamine monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004499 N,N-dimethylaniline monooxygenase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding

View graph for
Molecular Function
External links
PDB RCSB:6hns, PDBe:6hns, PDBj:6hns
PDBsum6hns
PubMed30607493
UniProtA0A063Y6V3

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