Structure of PDB 3rs9 Chain A Binding Site BS01

Receptor Information

>3rs9 Chain A (length=490) Species: 243274 (Thermotoga maritima MSB8)

HMKEIDELTIKEYGVDSRILMERAGISVVLAMEEELGNLSDYRFLVLCGG
GNNGGDGFVVARNLLGVVKDVLVVFLGKKKTPDCEYNYGLYKKFGGKVVE
QFEPSILNEFDVVVDAIFGTGLRGEITGEYAEIINLVNKSGKVVVSVDVP
SGIDSNTGKVLRTAVKADLTVTFGVPKIGHILFPGRDLTGKLKVANIGHP
VHLINSINRYVITREMVRSLLPERPRDSHKGTYGKVLIIAGSRLYSGAPV
LSGMGSLKVGTGLVKLAVPFPQNLIATSRFPELISVPIDTEKGFFSLQNL
QECLELSKDVDVVAIGPGLGNNEHVREFVNEFLKTLEKPAVIDADAINVL
DTSVLKERKSPAVLTPHPGEMARLVKKTVGDVKYNYELAEEFAKENDCVL
VLKSATTIVTDGEKTLFNITGNTGLSKGGSGDVLTGMIAGFIAQGLSPLE
ASTVSVYLHGFAAELFEQDERGLTASELLRLIPEAIRRLK

Ligand information

>3rs9 Chain B (length=6) Species: 469008 (Escherichia coli BL21(DE3))

AWLFEA

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3rs9 Identification of unknown protein function using metabolite cocktail screening.
• Resolution: 2.103 Å
• Binding residue (original residue number in PDB): R22 S26 A30 V193 A194 N195
• Binding residue (residue number reindexed from 1): R23 S27 A31 V194 A195 N196

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

External links

• PDB: RCSB:3rs9, PDBe:3rs9, PDBj:3rs9
• PDBsum: 3rs9
• PubMed: 22940582
• UniProt: Q9X024|NNR_THEMA Bifunctional NAD(P)H-hydrate repair enzyme Nnr (Gene Name=nnr)