Structure of PDB 2cdu Chain A Binding Site BS01

Receptor Information
>2cdu Chain A (length=451) Species: 1625 (Fructilactobacillus sanfranciscensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVIVVGCTHAGTFAVKQTIADHPDADVTAYEMNDNISFLSCGIALYLGK
EIKNNDPRGLFYSSPEELSNLGANVQMRHQVTNVDPETKTIKVKDLITNE
EKTEAYDKLIMTTGSKPTVPPIPGIDSSRVYLCKNYNDAKKLFEEAPKAK
TITIIGSGYIGAELAEAYSNQNYNVNLIDGHERVLYKYFDKEFTDILAKD
YEAHGVNLVLGSKVAAFEEVDDEIITKTLDGKEIKSDIAILCIGFRPNTE
LLKGKVAMLDNGAIITDEYMHSSNRDIFAAGDSAAVHYNPTNSNAYIPLA
TNAVRQGRLVGLNLTEDKVKDMGTQSSSGLKLYGRTYVSTGINTALAKAN
NLKVSEVIIADNYRPEFMLSTDEVLMSLVYDPKTRVILGGALSSMHDVSQ
SANVLSVCIQNKNTIDDLAMVDMLFQPQFDRPFNYLNILGQAAQAQADKA
H
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 chain2cdu 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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PDB2cdu The Crystal Structure of Nad(P)H Oxidase from Lactobacillus Sanfranciscensis: Insights Into the Conversion of O(2) Into Two Water Molecules by the Flavoenzyme.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G7 T9 H10 A11 E32 M33 S41 C42 V81 T112 T113 G114 K134 I160 G281 D282 P298 L299 A300
Binding residue
(residue number reindexed from 1)		G7 T9 H10 A11 E32 M33 S41 C42 V81 T112 T113 G114 K134 I160 G281 D282 P298 L299 A300
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H10 I37 S41 C42 V304 A450 H451
Catalytic site (residue number reindexed from 1) H10 I37 S41 C42 V304 A450 H451
Enzyme Commision number 1.6.-.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:2cdu, PDBe:2cdu, PDBj:2cdu
PDBsum2cdu
PubMed16893166
UniProtQ9F1X5

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