Structure of PDB 7c9m Chain B Binding Site BS01

Receptor Information

>7c9m Chain B (length=259) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50)

NEIKLILQQYLEKFEAHYERVLQDDQYIEALETLMDDYSEFILNPIYEQQ
FNAWRDVEEKAQLIKSLQYITAQCVKQVEVIRARRLLDGQASTTGYFDNI
EHCIDEEFGQCSITSNDKLLLVGSGAYPMTLIQVAKETGASVIGIDIDPQ
AVDLGRRIVNVLAPNEDITITDQKVSELKDIKDVTHIIFSSTIPLKYSIL
EELYDLTNENVVVAMRFGDGIKAIFNYPSQETAEDKWQCVNKHMRPQQIF
DIALYKKAA

Ligand information

• Ligand ID: FN6
• InChI: InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8+/m0/s1
• InChIKey: PQUPEWJRDBYFHU-JGVFFNPUSA-N
• SMILES:
  CACTVS 3.385: N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(O)=O)C(O)=O
  OpenEye OEToolkits 2.0.7: c1c(nc[nH]1)CC(C(=O)O)NCCC(C(=O)O)N
  OpenEye OEToolkits 2.0.7: c1c(nc[nH]1)C[C@H](C(=O)O)NCC[C@@H](C(=O)O)N
  CACTVS 3.385: N[CH](CCN[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O
• Formula: C10 H16 N4 O4
• Name: (2S)-2-azanyl-4-[[(2R)-3-(1H-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
• PDB chain: 7c9m Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7c9m Structural insights into the ligand recognition and catalysis of the key aminobutanoyltransferase CntL in staphylopine biosynthesis.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): E84 Y101 P133 M134 T135 S195 S196 R221 F230 N231 I254
• Binding residue (residue number reindexed from 1): E79 Y96 P128 M129 T130 S190 S191 R216 F225 N226 I249
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.5.1.152: D-histidine 2-aminobutanoyltransferase.

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0030410 nicotianamine synthase activity

Biological Process

• GO:0030418 nicotianamine biosynthetic process

External links

• PDB: RCSB:7c9m, PDBe:7c9m, PDBj:7c9m
• PDBsum: 7c9m
• PubMed: 33826776
• UniProt: A0A0H3JXA8|NASLD_STAAM D-histidine 2-aminobutanoyltransferase (Gene Name=cntL)