Structure of PDB 4uoc Chain B Binding Site BS01

Receptor Information

>4uoc Chain B (length=383) Species: 300852 (Thermus thermophilus HB8)

MERAEILGVGTELLYGETLDTNTAEIARSLKPYALKVERTLRVADEVAPL
AREVEEAFARARLVVLSGGLGPTPDDVTREAVALALGEPLELDEAVLGEI
EAFFRARGRAMPEANRKQAMRIPSATWLKNPRGTAPGWWVRKGGKDLVLL
PGPPPEWRPMWQEVLPRLGLPRRPYAERVLKTWGIGESEIVEVEVGTYPK
VHGVEVVVRGREDRVAELAERIKKKLLKEVWGEGEMTLAEAVKRRMEREG
ATLSTMESLTGGLLGAEITRVPGASRFYLGGVVSYSVGAKARFGVPQDLL
SRTVSAETARAMAEAARSLFGSTYALATTGVAGPDPLEGEPPGTVYVALA
GPTGAEVRRYRFPGDRETVRLRSVYAALALLVT

Ligand information

• Ligand ID: NCN
• InChI: InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1
• InChIKey: JOUIQRNQJGXQDC-ZYUZMQFOSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)O
  ACDLabs 10.04: [O-]P(=O)(O)OCC2OC([n+]1cc(ccc1)C(=O)O)C(O)C2O
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)[O-])O)O)C(=O)O
  CACTVS 3.341: O[CH]1[CH](O)[CH](O[CH]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O
  CACTVS 3.341: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O
• Formula: C11 H14 N O9 P
• Name: NICOTINATE MONONUCLEOTIDE;
  NAMN
• DrugBank: DB02382
• PDB chain: 4uoc Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uoc Structure and Mechanism of the Bifunctional Cina Enzyme from Thermus Thermophilus
• Resolution: 2.46 Å
• Binding residue (original residue number in PDB): P283 G284 A285 S286
• Binding residue (residue number reindexed from 1): P272 G273 A274 S275
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0005524 ATP binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:4uoc, PDBe:4uoc, PDBj:4uoc
• PDBsum: 4uoc
• PubMed: 25313401
• UniProt: Q5SHB0