Structure of PDB 2cdu Chain A Binding Site BS02

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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2cdu 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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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)		G158 I160 D179 G180 H181 Y188 K213 V214 I243 G244
Binding residue
(residue number reindexed from 1)		G158 I160 D179 G180 H181 Y188 K213 V214 I243 G244
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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