3UOU
Crystal structure of the Kunitz-type protease inhibitor ShPI-1 Lys13Leu mutant in complex with pancreatic elastase
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 | 0005615 | cellular_component | extracellular space |
| A | 0006508 | biological_process | proteolysis |
| A | 0006954 | biological_process | inflammatory response |
| A | 0008233 | molecular_function | peptidase activity |
| A | 0008236 | molecular_function | serine-type peptidase activity |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0046872 | molecular_function | metal ion binding |
| B | 0004867 | molecular_function | serine-type endopeptidase inhibitor activity |
| B | 0005576 | cellular_component | extracellular region |
| B | 0005615 | cellular_component | extracellular space |
| B | 0008200 | molecular_function | ion channel inhibitor activity |
| B | 0019828 | molecular_function | aspartic-type endopeptidase inhibitor activity |
| B | 0030414 | molecular_function | peptidase inhibitor activity |
| B | 0042151 | cellular_component | nematocyst |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 A 1 |
| Chain | Residue |
| A | ARG62 |
| A | SER236 |
| A | ARG237 |
| A | HOH398 |
| B | ARG11 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE SO4 A 2 |
| Chain | Residue |
| A | HOH350 |
| A | GLY144 |
| A | ARG251 |
| A | SER253 |
| A | ALA254 |
| site_id | AC3 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 3 |
| Chain | Residue |
| A | ARG75 |
| B | ARG18 |
| B | TYR33 |
| B | GLY35 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 A 4 |
| Chain | Residue |
| A | ALA115 |
| A | THR193 |
| B | ARG11 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | BINDING SITE FOR RESIDUE SO4 B 56 |
| Chain | Residue |
| B | LYS8 |
| B | ARG11 |
| B | HOH59 |
| B | HOH72 |
| B | HOH101 |
| B | HOH178 |
| site_id | AC6 |
| Number of Residues | 9 |
| Details | BINDING SITE FOR RESIDUE SO4 A 6 |
| Chain | Residue |
| A | HOH24 |
| A | GLN63 |
| A | SER128 |
| A | ARG237 |
| A | HOH279 |
| A | HOH306 |
| B | LYS8 |
| B | VAL9 |
| B | GLY10 |
| site_id | AC7 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE SO4 A 7 |
| Chain | Residue |
| A | ARG162 |
| A | GLN166 |
| A | ARG207 |
| A | HOH372 |
| site_id | AC8 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE SO4 B 57 |
| Chain | Residue |
| A | ARG237 |
| B | LYS8 |
| B | HOH206 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GOL B 58 |
| Chain | Residue |
| A | TYR46 |
| B | PHE16 |
| B | PRO17 |
| B | ARG18 |
| site_id | BC1 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GOL A 267 |
| Chain | Residue |
| A | SER186 |
| A | SER187 |
| A | SER188 |
| B | ARG50 |
| site_id | BC2 |
| Number of Residues | 4 |
| Details | BINDING SITE FOR RESIDUE GOL A 268 |
| Chain | Residue |
| A | LYS195 |
| A | ASN196 |
| A | SER197 |
| A | HOH337 |
| site_id | BC3 |
| Number of Residues | 5 |
| Details | BINDING SITE FOR RESIDUE GOL A 269 |
| Chain | Residue |
| A | GLU32 |
| A | ALA33 |
| A | GLN34 |
| A | ARG35 |
| A | ARG244 |
| site_id | BC4 |
| Number of Residues | 7 |
| Details | BINDING SITE FOR RESIDUE GOL A 5 |
| Chain | Residue |
| A | LEU88 |
| A | ASN89 |
| A | LEU167 |
| A | ALA168 |
| A | GLN169 |
| A | HOH284 |
| A | HOH357 |
| site_id | BC5 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE GOL A 270 |
| Chain | Residue |
| A | ARG80 |
| A | TYR97 |
| A | HOH326 |
| site_id | BC6 |
| Number of Residues | 3 |
| Details | BINDING SITE FOR RESIDUE GOL A 271 |
| Chain | Residue |
| A | SER187 |
| A | GLY191 |
| A | SER192 |
Functional Information from PROSITE/UniProt
| site_id | PS00134 |
| Number of Residues | 6 |
| Details | TRYPSIN_HIS Serine proteases, trypsin family, histidine active site. MTAAHC |
| Chain | Residue | Details |
| A | MET67-CYS72 |
| site_id | PS00135 |
| Number of Residues | 12 |
| Details | TRYPSIN_SER Serine proteases, trypsin family, serine active site. SGcqGDSGGPLH |
| Chain | Residue | Details |
| A | SER208-HIS219 |
| site_id | PS00280 |
| Number of Residues | 19 |
| Details | BPTI_KUNITZ_1 Pancreatic trypsin inhibitor (Kunitz) family signature. FiyGGCggngnnFetlhqC |
| Chain | Residue | Details |
| B | PHE31-CYS49 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 237 |
| Details | Domain: {"description":"Peptidase S1","evidences":[{"source":"PROSITE-ProRule","id":"PRU00274","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 1 |
| Details | Active site: {"description":"Charge relay system","evidences":[{"source":"PubMed","id":"4578945","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"5415110","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | Active site: {"description":"Charge relay system","evidences":[{"source":"PubMed","id":"5415110","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"7656008","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1ELA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ELB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ELC","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 50 |
| Details | Domain: {"description":"BPTI/Kunitz inhibitor","evidences":[{"source":"PROSITE-ProRule","id":"PRU00031","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 1 |
| Details | Site: {"description":"Reactive bond for trypsin","evidences":[{"source":"PubMed","id":"22975140","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
