Structure of PDB 7aru Chain A Binding Site BS02

Receptor Information

>7aru Chain A (length=323) Species: 2026 (Thermoactinomyces vulgaris)

DFPSYDSGYHNYNEMVNKINTVASNYPNIVKKFSIGKSYEGRELWAVKIS
DNVGTDENEPEVLYTALHHAREHLTVEMALYTLDLFTQNYNLDSRITNLV
NNREIYIVFNINPDGGEYDISSGSYKSWRKNRQPNSGSSYVGTDLNRNYG
YKWGCCGGSSGSPSSETYRGRSAFSAPETAAMRDFINSRVVGGKQQIKTL
ITFHTYSELILYPYGYTYTDVPSDMTQDDFNVFKTMANTMAQTNGYTPQQ
ASDNYITDGDMTDWAYGQHKIFAFTFEMYPTSYNPGFYPPDEVIGRETSR
NKEAVLYVAEKADCPYSVIGKSC

Ligand information

• Ligand ID: NO5
• InChI: InChI=1S/C5H12N2O4S/c1-3(2)4(5(8)9)7-12(6,10)11/h3-4,7H,1-2H3,(H,8,9)(H2,6,10,11)/t4-/m0/s1
• InChIKey: IIRKLFOBJZBWGF-BYPYZUCNSA-N
• SMILES:
  CACTVS 3.385: CC(C)[CH](N[S](N)(=O)=O)C(O)=O
  OpenEye OEToolkits 2.0.7: CC(C)C(C(=O)O)NS(=O)(=O)N
  CACTVS 3.385: CC(C)[C@H](N[S](N)(=O)=O)C(O)=O
  OpenEye OEToolkits 2.0.7: CC(C)[C@@H](C(=O)O)NS(=O)(=O)N
• Formula: C5 H12 N2 O4 S
• Name: (2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid
• PDB chain: 7aru Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7aru L254N mutant of carboxypeptidase T from Thermoactinomyces vulgaris N-sulfamoyl-L-valine
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): H69 E72 R129 N146 R147 H204 Y255 E277
• Binding residue (residue number reindexed from 1): H69 E72 R129 N146 R147 H204 Y255 E277
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H69 E72 R129 H204 E277
• Catalytic site (residue number reindexed from 1): H69 E72 R129 H204 E277
• Enzyme Commision number: 3.4.17.18: carboxypeptidase T.

Gene Ontology

Molecular Function

• GO:0004181 metallocarboxypeptidase activity
• GO:0008270 zinc ion binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:7aru, PDBe:7aru, PDBj:7aru
• PDBsum: 7aru
• UniProt: P29068|CBPT_THEVU Carboxypeptidase T (Gene Name=cpt)