Structure of PDB 3atk Chain A Binding Site BS02

Receptor Information

>3atk Chain A (length=223) Species: 9913 (Bos taurus)

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN

Ligand information

• Ligand ID: SZ1
• InChI: InChI=1S/C7H15N/c8-7-5-3-1-2-4-6-7/h7H,1-6,8H2
• InChIKey: VXVVUHQULXCUPF-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C1CCCC(CC1)N
  ACDLabs 12.01
  CACTVS 3.370: NC1CCCCCC1
• Formula: C7 H15 N
• Name: cycloheptanamine
• ChEMBL: CHEMBL1171864
• ZINC: ZINC000003797742
• PDB chain: 3atk Chain A Residue 4

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3atk In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities
• Resolution: 1.74 Å
• Binding residue (original residue number in PDB): S190 S195 V209 C215
• Binding residue (residue number reindexed from 1): S172 S177 V191 C197
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=2.85,IC50=1400uM

Enzymatic activity

• Catalytic site (original residue number in PDB): H58 D102 Q192 G193 D194 S195 G196
• Catalytic site (residue number reindexed from 1): H40 D84 Q174 G175 D176 S177 G178
• Enzyme Commision number: 3.4.21.4: trypsin.

Gene Ontology

Molecular Function

• GO:0004175 endopeptidase activity
• GO:0004252 serine-type endopeptidase activity
• GO:0005515 protein binding
• GO:0008236 serine-type peptidase activity
• GO:0046872 metal ion binding
• GO:0097655 serpin family protein binding

Biological Process

• GO:0006508 proteolysis
• GO:0007586 digestion

Cellular Component

• GO:0005576 extracellular region
• GO:0005615 extracellular space
• GO:0097180 serine protease inhibitor complex

External links

• PDB: RCSB:3atk, PDBe:3atk, PDBj:3atk
• PDBsum: 3atk
• UniProt: P00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)