Structure of PDB 3rre Chain A Binding Site BS03

Receptor Information
>3rre Chain A (length=489) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKEIDELTIKEYGVDSRILMERAGISVVLAMEEELGNLSDYRFLVLCGGG
NNGGDGFVVARNLLGVVKDVLVVFLGKKKTPDCEYNYGLYKKFGGKVVEQ
FEPSILNEFDVVVDAIFGTGLRGEITGEYAEIINLVNKSGKVVVSVDVPS
GIDSNTGKVLRTAVKADLTVTFGVPKIGHILFPGRDLTGKLKVANIGHPV
HLINSINRYVITREMVRSLLPERPRDSHKGTYGKVLIIAGSRLYSGAPVL
SGMGSLKVGTGLVKLAVPFPQNLIATSRFPELISVPIDTEKGFFSLQNLQ
ECLELSKDVDVVAIGPGLGNNEHVREFVNEFLKTLEKPAVIDADAINVLD
TSVLKERKSPAVLTPHPGEMARLVKKTVGDVKYNYELAEEFAKENDCVLV
LKSATTIVTDGEKTLFNITGNTGLSKGGSGDVLTGMIAGFIAQGLSPLEA
STVSVYLHGFAAELFEQDERGLTASELLRLIPEAIRRLK
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 chain3rre Chain A Residue 494 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rre Identification of unknown protein function using metabolite cocktail screening.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G50 N51 N52 F117 G118 G120 R122 G123 Y129
Binding residue
(residue number reindexed from 1)		G50 N51 N52 F117 G118 G120 R122 G123 Y129
Annotation score5
Enzymatic activity
Enzyme Commision number 4.2.1.136: ADP-dependent NAD(P)H-hydrate dehydratase.
5.1.99.6: NAD(P)H-hydrate epimerase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
GO:0052855 ADP-dependent NAD(P)H-hydrate dehydratase activity
GO:0052856 NAD(P)HX epimerase activity
Biological Process
GO:0046496 nicotinamide nucleotide metabolic process
GO:0110051 metabolite repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3rre, PDBe:3rre, PDBj:3rre
PDBsum3rre
PubMed22940582
UniProtQ9X024|NNR_THEMA Bifunctional NAD(P)H-hydrate repair enzyme Nnr (Gene Name=nnr)

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