Structure of PDB 3rs9 Chain A

Receptor sequence

>3rs9A (length=490) Species: 243274 (Thermotoga maritima MSB8)

HMKEIDELTIKEYGVDSRILMERAGISVVLAMEEELGNLSDYRFLVLCGG
GNNGGDGFVVARNLLGVVKDVLVVFLGKKKTPDCEYNYGLYKKFGGKVVE
QFEPSILNEFDVVVDAIFGTGLRGEITGEYAEIINLVNKSGKVVVSVDVP
SGIDSNTGKVLRTAVKADLTVTFGVPKIGHILFPGRDLTGKLKVANIGHP
VHLINSINRYVITREMVRSLLPERPRDSHKGTYGKVLIIAGSRLYSGAPV
LSGMGSLKVGTGLVKLAVPFPQNLIATSRFPELISVPIDTEKGFFSLQNL
QECLELSKDVDVVAIGPGLGNNEHVREFVNEFLKTLEKPAVIDADAINVL
DTSVLKERKSPAVLTPHPGEMARLVKKTVGDVKYNYELAEEFAKENDCVL
VLKSATTIVTDGEKTLFNITGNTGLSKGGSGDVLTGMIAGFIAQGLSPLE
ASTVSVYLHGFAAELFEQDERGLTASELLRLIPEAIRRLK

3D structure

• PDB: 3rs9 Identification of unknown protein function using metabolite cocktail screening.
• Chain: A
• Resolution: 2.103 Å

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.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	peptide	A	R22 S26 A30 V193 A194 N195	R23 S27 A31 V194 A195 N196
BS02	BA3	A	G50 N51 N52 F117 G118 G120 R122 G123 Y129	G51 N52 N53 F118 G119 G121 R123 G124 Y130
BS03	BA3	A	H366 K402 S403 A404 N421 L424 S425 K426 G428 S429 G430 H458	H367 K403 S404 A405 N422 L425 S426 K427 G429 S430 G431 H459

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)