Structure of PDB 3o31 Chain A Binding Site BS01

Receptor Information

>3o31 Chain A (length=264) Species: 187420 (Methanothermobacter thermautotrophicus str. Delta H)

SCYIYWDKIKRIASRLEGMNYHFDEMDTSGVMPLLDEIEEIAHDSTIDFE
SAKHILDDAEMNHALSLIRKFYVNLGMKLQMEKAQEVIESDSPWETLRSF
YFYPRYLELLKNEAALGRFRRGERAVFIGGGPLPLTGILLSHVYGMRVNV
VEIEPDIAELSRKVIEGLGVDGVNVITGDETVIDGLEFDVLMVAALAEPK
RRVFRNIHRYVDTETRIIYRTYTGMRAILYAPVSDDDITGFRRAGVVLPS
GKVNNTSVLVFKCP

Ligand information

• Ligand ID: 3O3
• InChI: InChI=1S/C9H16N2O6/c10-5(8(14)15)3-4-11-6(9(16)17)1-2-7(12)13/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1
• InChIKey: VTEXNADNTYNYRI-WDSKDSINSA-N
• SMILES:
  CACTVS 3.370: N[C@@H](CCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O
  ACDLabs 12.01: O=C(O)C(NCCC(N)C(=O)O)CCC(=O)O
  OpenEye OEToolkits 1.7.0: C(CC(=O)O)C(C(=O)O)NCCC(C(=O)O)N
  CACTVS 3.370: N[CH](CCN[CH](CCC(O)=O)C(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.0: C(CC(=O)O)[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N
• Formula: C9 H16 N2 O6
• Name: N-[(3S)-3-amino-3-carboxypropyl]-L-glutamic acid
• ZINC: ZINC000066166244
• PDB chain: 3o31 Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3o31 The crystallographic structure of thermoNicotianamine synthase with a synthetic reaction intermediate highlights the sequential processing mechanism.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): Y73 F103 R106 Y107 A195 A196 L197 R221 V254 N255 N256
• Binding residue (residue number reindexed from 1): Y72 F102 R105 Y106 A194 A195 L196 R220 V253 N254 N255
• Annotation score: 2

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0030410 nicotianamine synthase activity
• GO:0042802 identical protein binding

Biological Process

• GO:0030418 nicotianamine biosynthetic process

External links

• PDB: RCSB:3o31, PDBe:3o31, PDBj:3o31
• PDBsum: 3o31
• PubMed: 21487608
• UniProt: O26771