7BMK
ATP-Competitive Partial Antagonists-'PAIR's-Rheostatically Modulate IRE1alpha's Kinase Helix-alphaC to Segregate its RNase-Mediated Biological Outputs
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 U4N A 1001 |
| Chain | Residue |
| A | ALA597 |
| A | ALA646 |
| A | GLU651 |
| A | SER710 |
| A | ASP711 |
| A | PHE712 |
| A | HOH1110 |
| A | HOH1146 |
| A | HOH1174 |
| A | LYS599 |
| A | GLU612 |
| A | LEU616 |
| A | TYR628 |
| A | ILE640 |
| A | ILE642 |
| A | GLU643 |
| A | CYS645 |
| site_id | AC2 |
| Number of Residues | 7 |
| Details | binding site for residue GOL A 1002 |
| Chain | Residue |
| A | LEU827 |
| A | LYS828 |
| A | PHE832 |
| A | TRP833 |
| A | LYS837 |
| A | HOH1115 |
| A | HOH1116 |
| site_id | AC3 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 1003 |
| Chain | Residue |
| A | GLU807 |
| A | HIS829 |
| A | TYR945 |
| A | ARG946 |
| A | GLU949 |
| A | HOH1152 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | binding site for residue GOL A 1004 |
| Chain | Residue |
| A | ASP575 |
| A | ARG588 |
| A | HOH1362 |
| site_id | AC5 |
| Number of Residues | 4 |
| Details | binding site for residue EDO A 1005 |
| Chain | Residue |
| A | HIS660 |
| A | LEU661 |
| A | MET698 |
| A | PRO699 |
| site_id | AC6 |
| Number of Residues | 3 |
| Details | binding site for residue EDO A 1006 |
| Chain | Residue |
| A | MET698 |
| A | ASN700 |
| A | HOH1151 |
| site_id | AC7 |
| Number of Residues | 5 |
| Details | binding site for residue GOL A 1007 |
| Chain | Residue |
| A | HIS680 |
| A | ASN683 |
| A | TYR753 |
| A | HOH1229 |
| A | HOH1276 |
| site_id | AC8 |
| Number of Residues | 8 |
| Details | binding site for residue EDO A 1008 |
| Chain | Residue |
| A | SER769 |
| A | GLU770 |
| A | GLY771 |
| A | SER772 |
| A | HIS796 |
| A | GLU798 |
| A | LYS871 |
| A | HOH1104 |
| site_id | AC9 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 1009 |
| Chain | Residue |
| A | LYS777 |
| A | SER778 |
| A | ARG781 |
| A | HOH1188 |
| A | HOH1366 |
| B | ARG635 |
| site_id | AD1 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 1010 |
| Chain | Residue |
| A | ILE768 |
| A | SER769 |
| A | CYS794 |
| A | HIS796 |
| A | ASP802 |
| A | HOH1306 |
| site_id | AD2 |
| Number of Residues | 5 |
| Details | binding site for residue EDO A 1011 |
| Chain | Residue |
| A | ASP847 |
| A | ARG905 |
| B | GLN843 |
| B | ASP847 |
| B | ARG905 |
| site_id | AD3 |
| Number of Residues | 4 |
| Details | binding site for residue EDO A 1012 |
| Chain | Residue |
| A | SER924 |
| A | LEU925 |
| A | ASP927 |
| A | ASP928 |
| site_id | AD4 |
| Number of Residues | 3 |
| Details | binding site for residue EDO A 1013 |
| Chain | Residue |
| A | HIS702 |
| A | GLY703 |
| A | LYS704 |
| site_id | AD5 |
| Number of Residues | 5 |
| Details | binding site for residue EDO A 1014 |
| Chain | Residue |
| A | SER681 |
| A | LEU682 |
| A | ASN683 |
| A | LYS717 |
| B | HIS702 |
| site_id | AD6 |
| Number of Residues | 5 |
| Details | binding site for residue EDO A 1015 |
| Chain | Residue |
| A | GLN840 |
| A | LYS908 |
| B | GLN840 |
| B | ASP844 |
| B | HOH1160 |
| site_id | AD7 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 1016 |
| Chain | Residue |
| A | PRO774 |
| A | PHE775 |
| A | GLY776 |
| A | ASN784 |
| A | ALA789 |
| A | HOH1166 |
| site_id | AD8 |
| Number of Residues | 7 |
| Details | binding site for residue GOL A 1017 |
| Chain | Residue |
| B | HOH1191 |
| A | ARG727 |
| A | ARG728 |
| B | LYS716 |
| B | ARG722 |
| B | PHE725 |
| B | SER726 |
| site_id | AD9 |
| Number of Residues | 5 |
| Details | binding site for residue EDO A 1018 |
| Chain | Residue |
| A | PRO797 |
| A | ARG806 |
| A | HIS939 |
| A | HOH1215 |
| A | HOH1345 |
| site_id | AE1 |
| Number of Residues | 5 |
| Details | binding site for residue EDO A 1019 |
| Chain | Residue |
| A | TRP833 |
| A | GLN838 |
| A | HOH1223 |
| A | HOH1294 |
| A | HOH1347 |
| site_id | AE2 |
| Number of Residues | 2 |
| Details | binding site for residue EDO A 1020 |
| Chain | Residue |
| A | PRO732 |
| A | GLU735 |
| site_id | AE3 |
| Number of Residues | 5 |
| Details | binding site for residue PEG A 1021 |
| Chain | Residue |
| A | GLN818 |
| A | LYS819 |
| A | ARG820 |
| A | HIS825 |
| A | HOH1152 |
| site_id | AE4 |
| Number of Residues | 16 |
| Details | binding site for residue U4N B 1001 |
| Chain | Residue |
| B | VAL586 |
| B | ALA597 |
| B | LYS599 |
| B | GLU612 |
| B | LEU616 |
| B | ILE640 |
| B | ILE642 |
| B | GLU643 |
| B | CYS645 |
| B | GLU651 |
| B | SER710 |
| B | ASP711 |
| B | PHE712 |
| B | HOH1116 |
| B | HOH1123 |
| B | HOH1249 |
| site_id | AE5 |
| Number of Residues | 4 |
| Details | binding site for residue GOL B 1002 |
| Chain | Residue |
| A | ARG905 |
| A | HIS909 |
| B | ARG905 |
| B | HIS910 |
| site_id | AE6 |
| Number of Residues | 4 |
| Details | binding site for residue EDO B 1003 |
| Chain | Residue |
| B | SER681 |
| B | LYS824 |
| B | PEG1004 |
| B | HOH1172 |
| site_id | AE7 |
| Number of Residues | 6 |
| Details | binding site for residue PEG B 1004 |
| Chain | Residue |
| A | ASN700 |
| A | LYS704 |
| B | GLU621 |
| B | HIS678 |
| B | EDO1003 |
| B | HOH1101 |
| site_id | AE8 |
| Number of Residues | 6 |
| Details | binding site for residue GOL B 1005 |
| Chain | Residue |
| B | CYS790 |
| B | SER791 |
| B | LEU792 |
| B | ARG806 |
| B | GLU810 |
| B | GLU913 |
| site_id | AE9 |
| Number of Residues | 6 |
| Details | binding site for residue PEG B 1006 |
| Chain | Residue |
| A | ARG955 |
| B | SER924 |
| B | LEU925 |
| B | PRO926 |
| B | ASP927 |
| B | ASP928 |
| site_id | AF1 |
| Number of Residues | 6 |
| Details | binding site for residue PGE B 1007 |
| Chain | Residue |
| B | GLU863 |
| B | GLY865 |
| B | GLY866 |
| B | ARG867 |
| B | ASP928 |
| B | HOH1125 |
| site_id | AF2 |
| Number of Residues | 5 |
| Details | binding site for residue EDO B 1008 |
| Chain | Residue |
| A | HIS579 |
| B | PRO603 |
| B | SER607 |
| B | HOH1136 |
| B | HOH1203 |
| site_id | AF3 |
| Number of Residues | 4 |
| Details | binding site for residue PEG B 1009 |
| Chain | Residue |
| B | HIS622 |
| B | SER674 |
| B | ALA677 |
| B | LYS824 |
| site_id | AF4 |
| Number of Residues | 7 |
| Details | binding site for residue EDO B 1010 |
| Chain | Residue |
| B | ASP620 |
| B | HIS622 |
| B | PRO623 |
| B | VAL625 |
| B | GLU643 |
| B | LYS706 |
| B | MET708 |
| site_id | AF5 |
| Number of Residues | 4 |
| Details | binding site for residue EDO B 1011 |
| Chain | Residue |
| B | SER697 |
| B | MET698 |
| B | LYS704 |
| B | LYS706 |
| site_id | AF6 |
| Number of Residues | 5 |
| Details | binding site for residue EDO B 1012 |
| Chain | Residue |
| B | THR921 |
| B | LEU922 |
| B | ASP928 |
| B | EDO1013 |
| B | HOH1252 |
| site_id | AF7 |
| Number of Residues | 4 |
| Details | binding site for residue EDO B 1013 |
| Chain | Residue |
| B | SER935 |
| B | ARG936 |
| B | EDO1012 |
| B | HOH1143 |
| site_id | AF8 |
| Number of Residues | 6 |
| Details | binding site for residue EDO B 1014 |
| Chain | Residue |
| B | LEU827 |
| B | LYS828 |
| B | PHE832 |
| B | TRP833 |
| B | LYS837 |
| B | HOH1241 |
| site_id | AF9 |
| Number of Residues | 2 |
| Details | binding site for residue EDO B 1015 |
| Chain | Residue |
| B | GLU618 |
| B | LYS717 |
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 | 261 |
| 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 | 256 |
| Details | Domain: {"description":"KEN","evidences":[{"source":"PROSITE-ProRule","id":"PRU00725","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| 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_FI4 |
| 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_FI5 |
| Number of Residues | 8 |
| 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_FI6 |
| 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_FI7 |
| 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_FI8 |
| 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_FI9 |
| 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_FI10 |
| Number of Residues | 2 |
| Details | Modified residue: {"description":"Phosphoserine","evidences":[{"source":"PubMed","id":"30118681","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
