Structure of PDB 3nbx Chain X Binding Site BS01

Receptor Information
>3nbx Chain X (length=481) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HPHLLAERISRLSSSLEKGLYERSHAIRLCLLAALSGESVFLLGPPGIAK
SLIARRLKFAFQNARAFEYLMTRFSTPEEVFGPLSERLTSGYLPEAEIVF
LDEIWKAGPAILNTLLTAINERQFRNGAHVEKIPMRLLVAASNELPEADS
SLEALYDRMLIRLWLDKVQDKANFRSMLTSQQDENDNPVPDALQVTDEEY
ERWQKEIGEITLPDHVFELIFMLRQQLDKLPDAPYVSDRRWKKAIRLLQA
SAFFSGRSAVAPVDLILLKDCLWYDAQSLNLIQQQIDVLMTGHAWQQQGM
LTRLGAIVQRHLQLQQQQSDKTALTVIRLGGIFSRRQQYQLPVNVTASTL
TLLLQKPLKLHDMEVVHISFERSALEQWLSKGGEIRGKLNGIGFAQKLNL
EVDSAQHLVVRDVSLQGSTLALPGSLPGEIKQQLEELESDWRKQHALFSE
QQKCLFIPGDWLGRIEASLQDVGAQIRQAQQ
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 chain3nbx Chain X Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nbx Structure of RavA MoxR AAA+ protein reveals the design principles of a molecular cage modulating the inducible lysine decarboxylase activity
Resolution2.91 Å
Binding residue
(original residue number in PDB)		L22 Y23 G49 I50 A51 K52 S53 L54 M189 E196
Binding residue
(residue number reindexed from 1)		L20 Y21 G47 I48 A49 K50 S51 L52 M177 E184
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.3.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
GO:0042802 identical protein binding
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3nbx, PDBe:3nbx, PDBj:3nbx
PDBsum3nbx
PubMed21148420
UniProtP31473|RAVA_ECOLI ATPase RavA (Gene Name=ravA)

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