Structure of PDB 3nne Chain E Binding Site BS01

Receptor Information
>3nne Chain E (length=530) Species: 1665 (Arthrobacter globiformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHIDNIENLSDREFDYIVVGGGSAGAAVAARLSEDPAVSVALVEAGPDDR
GVPEVLQLDRWMELLESGYDWDYPIEPQENGNSFMRHARAKVMGGCSSHN
ACIAFWAPREDLDEWEAKYGATGWNAEAAWPLYKRLETNEDAGPDAPHHG
DSGPVHLMNVPPKDPTGVALLDACEQAGIPRAKFNTGTTVVNGANFFQIN
RRADGTRSSSSVSYIHPIVEQENFTLLTGLRARQLVFDADRRCTGVDIVD
SAFGHTHRLTARNEVVLSTGAIDTPKLLMLSGIGPAAHLAEHGIEVLVDS
PGVGEHLQDHPEGVVQFEAKQPMVAESTQWWEIGIFTPTEDGLDRPDLMM
HYGSVPFDMNTLRHGYPTTENGFSLTPNVTHARSRGTVRLRSRDFRDKPM
VDPRYFTDPEGHDMRVMVAGIRKAREIAAQPAMAEWTGRELSPGVEAQTD
EELQDYIRKTHNTVYHPVGTVRMGAVEDEMSPLDPELRVKGVTGLRVADA
SVMPEHVTVNPNITVMMIGERCADLIRSAR
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 chain3nne Chain E Residue 547 [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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PDB3nne Structural and kinetic studies on the Ser101Ala variant of choline oxidase: Catalysis by compromise.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		G22 S23 E44 A45 W71 A90 G95 C96 H99 N100 A101 I103 A232 T269 G270 D273 Y465 H466 D499 A500 N510 P511 N512
Binding residue
(residue number reindexed from 1)		G22 S23 E44 A45 W71 A90 G95 C96 H99 N100 A101 I103 A232 T269 G270 D273 Y465 H466 D499 A500 N510 P511 N512
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I333 P377 N378 V464 H466 V509 N510
Catalytic site (residue number reindexed from 1) I333 P377 N378 V464 H466 V509 N510
Enzyme Commision number 1.1.3.17: choline oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0033713 choline:oxygen 1-oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0019285 glycine betaine biosynthetic process from choline

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3nne, PDBe:3nne, PDBj:3nne
PDBsum3nne
PubMed20561507
UniProtQ7X2H8|CHOX_ARTGO Choline oxidase (Gene Name=codA)

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