Structure of PDB 4d7e Chain A Binding Site BS01

Receptor Information
>4d7e Chain A (length=396) Species: 247156 (Nocardia farcinica IFM 10152) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
METLLVVGAGPKALAVAAKSHVLRQLGLSAPRVIAVEAHAVGGNWLASGG
WTDGRHRLGTSPEKDIGFPYHSTWARGHNREINEAMMAFSWTSFLVEHGT
YAEWIDRGRPSPQHHVWAKYLQWVARKIDLELVLGKVRTIRQGWSVEVAG
ATTELEADGLMITGPGQSTKALAAHPRVLSIAEFWDLAGKRKLPISSRAA
VIGGGETAGSALDELVRHEMLTISVISPMASYFENSLFSDPTKWNALSIQ
ERRDVIRRTDRGVFSVRVQESLLGDNRVHHLQGRVTRIVGQGDGVAVTLR
NEMRADQVHNFDLVVDATGGQPLWFLDLFDSESADLLELAVGGPLTQQRI
ESSIGYDLAVTGLGAKLYLPNMAALAQGPGFPNLSCLGELSDRVLR
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 chain4d7e Chain A Residue 500 [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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PDB4d7e An Unprecedented Nadph Domain Conformation in Lysine Monooxygenase Nbtg Provides Insights Into Uncoupling of Oxygen Consumption from Substrate Hydroxylation.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G8 G10 P11 K12 V36 E37 N44 W45 G59 T60 K136 V137 G174 E216 N400 L401
Binding residue
(residue number reindexed from 1)		G8 G10 P11 K12 V36 E37 N44 W45 G59 T60 K136 V137 G164 E206 N383 L384
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.13.59: L-lysine N(6)-monooxygenase (NADPH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0047091 L-lysine 6-monooxygenase (NADPH) activity
Biological Process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4d7e, PDBe:4d7e, PDBj:4d7e
PDBsum4d7e
PubMed25802330
UniProtQ5Z1T5

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