3T62
Crystal structure of recombinant Kunitz Type serine protease Inhibitor-1 from the Caribbean Sea anemone Stichodactyla helianthus in complex with bovine chymotrypsin
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004252 | molecular_function | serine-type endopeptidase activity |
| A | 0005515 | molecular_function | protein binding |
| A | 0005576 | cellular_component | extracellular region |
| A | 0006508 | biological_process | proteolysis |
| A | 0007586 | biological_process | digestion |
| A | 0008236 | molecular_function | serine-type peptidase activity |
| A | 0097180 | cellular_component | serine protease inhibitor complex |
| A | 0097655 | molecular_function | serpin family protein binding |
| B | 0004252 | molecular_function | serine-type endopeptidase activity |
| B | 0005515 | molecular_function | protein binding |
| B | 0005576 | cellular_component | extracellular region |
| B | 0006508 | biological_process | proteolysis |
| B | 0007586 | biological_process | digestion |
| B | 0008236 | molecular_function | serine-type peptidase activity |
| B | 0097180 | cellular_component | serine protease inhibitor complex |
| B | 0097655 | molecular_function | serpin family protein binding |
| C | 0004252 | molecular_function | serine-type endopeptidase activity |
| C | 0005515 | molecular_function | protein binding |
| C | 0005576 | cellular_component | extracellular region |
| C | 0006508 | biological_process | proteolysis |
| C | 0007586 | biological_process | digestion |
| C | 0008236 | molecular_function | serine-type peptidase activity |
| C | 0097180 | cellular_component | serine protease inhibitor complex |
| C | 0097655 | molecular_function | serpin family protein binding |
| D | 0004867 | molecular_function | serine-type endopeptidase inhibitor activity |
| D | 0005576 | cellular_component | extracellular region |
| D | 0019828 | molecular_function | aspartic-type endopeptidase inhibitor activity |
| D | 0042151 | cellular_component | nematocyst |
| E | 0004867 | molecular_function | serine-type endopeptidase inhibitor activity |
| E | 0005576 | cellular_component | extracellular region |
| E | 0019828 | molecular_function | aspartic-type endopeptidase inhibitor activity |
| E | 0042151 | cellular_component | nematocyst |
| F | 0004867 | molecular_function | serine-type endopeptidase inhibitor activity |
| F | 0005576 | cellular_component | extracellular region |
| F | 0019828 | molecular_function | aspartic-type endopeptidase inhibitor activity |
| F | 0042151 | cellular_component | nematocyst |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 246 |
| Chain | Residue |
| A | TRP172 |
| A | SER217 |
| A | SER218 |
| D | ARG13 |
| site_id | AC2 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 A 247 |
| Chain | Residue |
| A | LYS93 |
| A | HOH439 |
| A | HOH490 |
| site_id | AC3 |
| Number of Residues | 8 |
| Details | BINDING SITE FOR RESIDUE SO4 B 246 |
| Chain | Residue |
| B | ASN100 |
| B | LYS177 |
| B | HOH283 |
| B | HOH291 |
| B | HOH303 |
| B | HOH343 |
| A | LYS177 |
| B | THR98 |
| site_id | AC4 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 B 247 |
| Chain | Residue |
| B | TRP172 |
| B | SER218 |
| B | HOH338 |
| E | ARG13 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE SO4 E 57 |
| Chain | Residue |
| B | SER221 |
| B | THR222 |
| B | HOH399 |
| E | THR47 |
| E | HIS49 |
| E | GLN50 |
| site_id | AC6 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 E 58 |
| Chain | Residue |
| B | SER218 |
| E | VAL11 |
| E | GLY12 |
| E | HOH420 |
| site_id | AC7 |
| Number of Residues | 2 |
| Details | BINDING SITE FOR RESIDUE SO4 E 59 |
| Chain | Residue |
| B | LYS175 |
| E | ARG13 |
Functional Information from PROSITE/UniProt
| site_id | PS00134 |
| Number of Residues | 6 |
| Details | TRYPSIN_HIS Serine proteases, trypsin family, histidine active site. VTAAHC |
| Chain | Residue | Details |
| A | VAL53-CYS58 |
| site_id | PS00135 |
| Number of Residues | 12 |
| Details | TRYPSIN_SER Serine proteases, trypsin family, serine active site. SScmGDSGGPLV |
| Chain | Residue | Details |
| A | SER189-VAL200 |
| site_id | PS00280 |
| Number of Residues | 19 |
| Details | BPTI_KUNITZ_1 Pancreatic trypsin inhibitor (Kunitz) family signature. FiyGGCggngnnFetlhqC |
| Chain | Residue | Details |
| D | PHE33-CYS51 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 3 |
| Details | SITE: Reactive bond for trypsin => ECO:0000269|PubMed:22975140 |
| Chain | Residue | Details |
| D | LYS15 | |
| E | LYS15 | |
| F | LYS15 | |
| B | HIS57 | |
| B | ASP102 | |
| B | SER195 | |
| C | HIS57 | |
| C | ASP102 | |
| C | SER195 |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 5 |
| Details | M-CSA 387 |
| Chain | Residue | Details |
| A | HIS57 | electrostatic stabiliser, proton shuttle (general acid/base) |
| A | ASP102 | modifies pKa |
| A | GLY193 | electrostatic stabiliser |
| A | SER195 | covalent catalysis |
| A | GLY196 | electrostatic stabiliser |
| site_id | MCSA2 |
| Number of Residues | 5 |
| Details | M-CSA 387 |
| Chain | Residue | Details |
| B | HIS57 | electrostatic stabiliser, proton shuttle (general acid/base) |
| B | ASP102 | modifies pKa |
| B | GLY193 | electrostatic stabiliser |
| B | SER195 | covalent catalysis |
| B | GLY196 | electrostatic stabiliser |
| site_id | MCSA3 |
| Number of Residues | 5 |
| Details | M-CSA 387 |
| Chain | Residue | Details |
| C | HIS57 | electrostatic stabiliser, proton shuttle (general acid/base) |
| C | ASP102 | modifies pKa |
| C | GLY193 | electrostatic stabiliser |
| C | SER195 | covalent catalysis |
| C | GLY196 | electrostatic stabiliser |
