Structure of PDB 3ngc Chain X Binding Site BS02

Receptor Information
>3ngc Chain X (length=425) Species: 29320 (Paenarthrobacter nicotinovorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYDAIVVGGGFSGLKAARDLTNAGKKVLLLEGGERLGGRAYSRESRNVPG
LRVEIGGAYLHRKHHPRLAAELDRYGIPTAAASEFTSFRHRLGPTAVDQA
FPIPGSEAVAVEAATYTLLRDAHRIDLEKGLENQDLEDLDIPLNEYVDKL
DLPPVSRQFLLAWAWNMLGQPADQASALWMLQLVAAHHYSILGVVLSLDE
VFSNGSADLVDAMSQEIPEIRLQTVVTGIDQSGDVVNVTVKDGHAFQAHS
VIVATPMNTWRRIVFTPALPERRRSVIEEGHGGQGLKILIHVRGAEAGIE
CVGDGIFPTLYDYCEVSESERLLVAFTDSGSFDPTDIGAVKDAVLYYLPE
VEVLGIDYHDWIADPLFEGPWVAPRVGQFSRVHKELGEPAGRIHFVGSDV
SLEFPGYIEGALETAECAVNAILHS
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 chain3ngc Chain X Residue 434 [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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PDB3ngc Crystal structure analysis of free and substrate-bound 6-hydroxy-L-nicotine oxidase from Arthrobacter nicotinovorans.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		V7 G8 G10 S12 E31 G32 G38 R39 G56 G57 A58 Y59 V225 V226 T255 P256 W361 L366 F367 P370 W371 G397 S398 Y407 I408 A411
Binding residue
(residue number reindexed from 1)		V7 G8 G10 S12 E31 G32 G38 R39 G56 G57 A58 Y59 V225 V226 T255 P256 W361 L366 F367 P370 W371 G397 S398 Y407 I408 A411
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.3.5: (S)-6-hydroxynicotine oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0018531 (S)-6-hydroxynicotine oxidase activity
Biological Process
GO:0009820 alkaloid metabolic process
GO:0019608 nicotine catabolic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ngc, PDBe:3ngc, PDBj:3ngc
PDBsum3ngc
PubMed20006620
UniProtQ93NH4|HLNO_PAENI (S)-6-hydroxynicotine oxidase (Gene Name=6-hlno)

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