Structure of PDB 9fyb Chain A Binding Site BS01

Receptor Information

>9fyb Chain A (length=183) Species: 1352 (Enterococcus faecium)

FLEKKKQVGILGGTFNPVHLAHLVMAEQAGRNLGLDRVFLMPSYIDAKHR
LNMLELAVEDNPFLQIETIELARGGKSYTYDTMKELTQNNPDTDYYFIIG
GDMVEYLPKWYKIDELTSMVNFVGIRRPGYTTDTPYPVIWVDVPEIDISS
TKIRQKIKEGCSIRYLVPDKVIDYIQNEGLYEY

Ligand information

• Ligand ID: NMN
• InChI: InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1
• InChIKey: DAYLJWODMCOQEW-TURQNECASA-O
• SMILES:
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N
  CACTVS 3.341: NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
  ACDLabs 10.04: O=C(c1ccc[n+](c1)C2OC(C(O)C2O)COP(=O)(O)O)N
• Formula: C11 H16 N2 O8 P
• Name: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE;
  NICOTINAMIDE MONONUCLEOTIDE
• ZINC: ZINC000004228273
• PDB chain: 9fyb Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9fyb Structural Insights into the NMN Complex of Nicotinate Nucleotide Adenylyltransferase from Enterococcus faecium via Co-Crystallization Studies
• Resolution: 1.84 Å
• Binding residue (original residue number in PDB): K25 V27 R56 F58 E96 T122 Y124
• Binding residue (residue number reindexed from 1): K6 V8 R37 F39 E67 T93 Y95
• Annotation score: 3

Gene Ontology

Molecular Function

• GO:0004515 nicotinate-nucleotide adenylyltransferase activity
• GO:0005524 ATP binding
• GO:0016779 nucleotidyltransferase activity
• GO:0070566 adenylyltransferase activity

Biological Process

• GO:0009165 nucleotide biosynthetic process
• GO:0009435 NAD biosynthetic process
• GO:0019363 pyridine nucleotide biosynthetic process

External links

• PDB: RCSB:9fyb, PDBe:9fyb, PDBj:9fyb
• PDBsum: 9fyb
• UniProt: A0A133MWI0