6URC
Crystal structure of IRE1a in complex with compound 18
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004521 | molecular_function | RNA endonuclease activity |
| A | 0004540 | molecular_function | RNA nuclease activity |
| A | 0004672 | molecular_function | protein kinase activity |
| A | 0004674 | molecular_function | protein serine/threonine kinase activity |
| A | 0005524 | molecular_function | ATP binding |
| A | 0006397 | biological_process | mRNA processing |
| A | 0006468 | biological_process | protein phosphorylation |
| A | 0030968 | biological_process | endoplasmic reticulum unfolded protein response |
| B | 0004521 | molecular_function | RNA endonuclease activity |
| B | 0004540 | molecular_function | RNA nuclease activity |
| B | 0004672 | molecular_function | protein kinase activity |
| B | 0004674 | molecular_function | protein serine/threonine kinase activity |
| B | 0005524 | molecular_function | ATP binding |
| B | 0006397 | biological_process | mRNA processing |
| B | 0006468 | biological_process | protein phosphorylation |
| B | 0030968 | biological_process | endoplasmic reticulum unfolded protein response |
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 17 |
| Details | binding site for residue QFV A 1001 |
| Chain | Residue |
| A | LEU577 |
| A | CYS645 |
| A | ALA646 |
| A | GLU651 |
| A | SER710 |
| A | ASP711 |
| A | PHE712 |
| A | HOH1174 |
| A | HOH1253 |
| A | ALA597 |
| A | LYS599 |
| A | GLU612 |
| A | LEU616 |
| A | ILE640 |
| A | ILE642 |
| A | GLU643 |
| A | LEU644 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | binding site for residue GOL A 1002 |
| Chain | Residue |
| A | ASP592 |
| A | ARG594 |
| A | PHE629 |
| B | GLU621 |
| B | ARG627 |
| B | TYR628 |
| B | PHE629 |
| site_id | AC3 |
| Number of Residues | 15 |
| Details | binding site for residue QFV B 1001 |
| Chain | Residue |
| B | LEU577 |
| B | ALA597 |
| B | LYS599 |
| B | GLU612 |
| B | ILE640 |
| B | ILE642 |
| B | GLU643 |
| B | LEU644 |
| B | CYS645 |
| B | GLU651 |
| B | SER710 |
| B | ASP711 |
| B | PHE712 |
| B | HOH1182 |
| B | HOH1226 |
Functional Information from PROSITE/UniProt
| site_id | PS00108 |
| Number of Residues | 13 |
| Details | PROTEIN_KINASE_ST Serine/Threonine protein kinases active-site signature. IvHrDLKphNILI |
| Chain | Residue | Details |
| A | ILE684-ILE696 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 522 |
| Details | Domain: {"description":"Protein kinase","evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 2 |
| Details | Region: {"description":"Interacts with hydroxy-aryl-aldehyde inhibitors","evidences":[{"source":"UniProtKB","id":"Q9EQY0","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 2 |
| Details | Active site: {"description":"Proton acceptor","evidences":[{"source":"UniProtKB","id":"P32361","evidenceCode":"ECO:0000250"},{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"},{"source":"PROSITE-ProRule","id":"PRU10027","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 16 |
| Details | Binding site: {"evidences":[{"source":"UniProtKB","id":"P32361","evidenceCode":"ECO:0000250"},{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 2 |
| Details | Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00159","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"21317875","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9637683","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3P23","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 12 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"21317875","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"3P23","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI7 |
| Number of Residues | 2 |
| Details | Site: {"description":"Interacts with hydroxy-aryl-aldehyde inhibitors","evidences":[{"source":"UniProtKB","id":"Q9EQY0","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI8 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"30118681","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"36739529","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI9 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"30118681","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
