Structure of PDB 2c4t Chain C Binding Site BS01

Receptor Information

>2c4t Chain C (length=291) Species: 29303 (Streptantibioticus cattleyicolor)

RPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGAR
YIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGARGQWAGSG
AGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFY
SREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVS
AIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADA
GEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEA

Ligand information

• Ligand ID: SA8
• InChI: InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1
• InChIKey: JISVTSUBJCPLSV-TWBCTODHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: CN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  CACTVS 3.341: CN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  ACDLabs 10.04: O=C(O)C(N)CCN(C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.5.0: C[N@@](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
• Formula: C15 H23 N7 O5
• Name: S-5'-AZAMETHIONINE-5'-DEOXYADENOSINE;
  5'-[N-[(3S)-3-AMINO-3-CARBOXYPROPYL]-N-METHYLAMINO]-5'-DEOXYADENOSINE
• ChEMBL: CHEMBL1235825
• DrugBank: DB03458
• PDB chain: 2c4t Chain C Residue 1299

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2c4t Substrates and Inhibitors of the Fluorinase from Streptomyces Cattleya
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): D210 F213 N215 W217 F254 S269 R270 A279
• Binding residue (residue number reindexed from 1): D203 F206 N208 W210 F247 S262 R263 A272
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 2.5.1.63: adenosyl-fluoride synthase.

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0033846 adenosyl-fluoride synthase activity

External links

• PDB: RCSB:2c4t, PDBe:2c4t, PDBj:2c4t
• PDBsum: 2c4t
• UniProt: Q70GK9|FLA_STRCT Fluorinase (Gene Name=flA)