Structure of PDB 7rt0 Chain A Binding Site BS01

Receptor Information
>7rt0 Chain A (length=385) Species: 29320 (Paenarthrobacter nicotinovorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRIGILGAGLAGLAAATKLAEAGENVTVFEARNRPGGRVWSETLDTPKGS
YVIERGAEFVLDGYTSMRRLLSQFGLSLVDTGMPGDTTGITCDDIIRTLQ
GTAEELLAKLPDEPELVDALRARIEISTAVSASEVTARSLQHPSWRVAGG
NQRLPDAMAAALGSAVRYGETVRAVENISDGGVLVTTDTDTSVFDTVVVA
LPLAVIRDSQLNLPTTEARDAALKHVLQGHAAKLHLPLETQPATSAVMSV
EGRYWTWTATDESGAVAPVLNAFMGSPSAITRANLKQRPAEWVAKARALR
TDLAIPQDAAALTTVWSEDQLAGGAYAAHAPGVTAAGTALLEKPVGDVFW
AGEYSEPEFVGLMEGAIRSGERAAGRVMQRLETKS
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 chain7rt0 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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PDB7rt0 To be determined
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G8 G10 A12 E31 A32 R33 G38 R39 G57 A58 E59 F60 Y65 V198 L227 P228 K259 W342 L347 A351 E379 G387 L388 M389 A392
Binding residue
(residue number reindexed from 1)		G7 G9 A11 E30 A31 R32 G37 R38 G56 A57 E58 F59 Y64 V172 L201 P202 K233 W316 L321 A325 E353 G361 L362 M363 A366
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.3.21: 4-methylaminobutanoate oxidase (methylamine-forming).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0019608 nicotine catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7rt0, PDBe:7rt0, PDBj:7rt0
PDBsum7rt0
PubMed
UniProtQ8GAJ0|MABO2_PAENI 4-methylaminobutanoate oxidase (methylamine-forming) (Gene Name=mao)

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