Structure of PDB 1pq5 Chain A Binding Site BS01

Receptor Information

>1pq5 Chain A (length=224) Species: 5507 (Fusarium oxysporum)

IVGGTSASAGDFPFIVSISRNGGPWCGGSLLNANTVLTAAHCVSGYAQSG
FQIRAGSLSRTSGGITSSLSSVRVHPSYSGNNNDLAILKLSTSIPSGGNI
GYARLAASGSDPVAGSSATVAGWGATSEGGSSTPVNLLKVTVPIVSRATC
RAQYGTSAITNQMFCAGVSSGGKDSCQGDSGGPIVDSSNTLIGAVSWGNG
CARPNYSGVYASVGALRSFIDTYA

Ligand information

• Ligand ID: ARG
• InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1
• InChIKey: ODKSFYDXXFIFQN-BYPYZUCNSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: C(CC(C(=O)O)N)CNC(=[NH2+])N
  CACTVS 3.341: N[C@@H](CCCNC(N)=[NH2+])C(O)=O
  OpenEye OEToolkits 1.5.0: C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N
  CACTVS 3.341: N[CH](CCCNC(N)=[NH2+])C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CCCN\C(=[NH2+])N
• Formula: C6 H15 N4 O2
• Name: ARGININE
• PDB chain: 1pq5 Chain A Residue 703

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1pq5 Trypsin Revisited: CRYSTALLOGRAPHY AT (SUB) ATOMIC RESOLUTION AND QUANTUM CHEMISTRY REVEALING DETAILS OF CATALYSIS.
• Resolution: 0.85 Å
• Binding residue (original residue number in PDB): H56 D189 S190 C191 Q192 G193 S195 G215
• Binding residue (residue number reindexed from 1): H41 D174 S175 C176 Q177 G178 S180 G200
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H56 D99 Q192 G193 D194 S195 G196
• Catalytic site (residue number reindexed from 1): H41 D84 Q177 G178 D179 S180 G181
• Enzyme Commision number: 3.4.21.4: trypsin.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity
• GO:0008236 serine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:1pq5, PDBe:1pq5, PDBj:1pq5
• PDBsum: 1pq5
• PubMed: 12937176
• UniProt: P35049|TRYP_FUSOX Trypsin