Structure of PDB 3bwc Chain B Binding Site BS01

Receptor Information

>3bwc Chain B (length=271) Species: 353153 (Trypanosoma cruzi strain CL Brener)

SGGWFREEPGQAMSLRVEKVLYDAPTKFQHLTIFESDPKGPWGTVMALDG
CIQVTDYDEFVYHEVLGHTSLCSHPKPERVLIIGGGDGGVLREVLRHGTV
EHCDLVDIDGEVMEQSKQHFPQISRSLADPRATVRVGDGLAFVRQTPDNT
YDVVIIDTEAFYKDVLRILKPDGICCNQGESIWLDLELIEKMSRFIRETG
FASVQYALMHVPTYPCGSIGTLVCSKKAGVDVTKPLRPVEDMPFAKDLKY
YDSEMHKASFALPRFARHINN

Ligand information

• Ligand ID: SAM
• InChI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
• InChIKey: MEFKEPWMEQBLKI-FCKMPRQPSA-N
• SMILES:
  CACTVS 3.341: C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
  ACDLabs 10.04: [O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C15 H22 N6 O5 S
• Name: S-ADENOSYLMETHIONINE
• ChEMBL: CHEMBL1235831
• PDB chain: 3bwc Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3bwc Crystal structure of spermidine synthase from Trypanosoma cruzi.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): Q48 L67 Q72 Y81 G103 D126 I127 D157 G158 D176 T177
• Binding residue (residue number reindexed from 1): Q29 L48 Q53 Y62 G84 D107 I108 D138 G139 D157 T158
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 2.5.1.16: spermidine synthase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004766 spermidine synthase activity
• GO:0016740 transferase activity

Biological Process

• GO:0006596 polyamine biosynthetic process

External links

• PDB: RCSB:3bwc, PDBe:3bwc, PDBj:3bwc
• PDBsum: 3bwc
• UniProt: Q4DA73