Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T01003 | Target Info | |||
| Target Name | Endoplasmic reticulum to nucleus signaling 1 (ERN1) | ||||
| Synonyms | Serine/threonine-protein kinase/endoribonuclease IRE1; Ire1-alpha; IRE1a; IRE1; Inositol-requiring protein 1; hIRE1p; Endoplasmic reticulum-to-nucleus signaling 1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | ERN1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | adenosine diphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | XTWYTFMLZFPYCI-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 6022 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3P23 Crystal structure of the Human kinase and RNase domains in complex with ADP | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [1] |
| PDB Sequence |
VVIVGKISFC
572 PKDVLGHGAE582 GTIVYRGMFD592 NRDVAVKRIL602 PECFSFADRE612 VQLLRESDEH 622 PNVIRYFCTE632 KDRQFQYIAI642 ELCAATLQEY652 VEQKDFAHLG662 LEPITLLQQT 672 TSGLAHLHSL682 NIVHRDLKPH692 NILISMPNAH702 GKIKAMISDF712 GLCKKLVPGT 734 EGWIAPEMLS744 EDNPTYTVDI757 FSAGCVFYYV767 ISEGSHPFGK777 SLQRQANILL 787 GACSLDCLHP797 EKHEDVIARE807 LIEKMIAMDP817 QKRPSAKHVL827 KHPFFWSLEK 837 QLQFFQDVSD847 RIEKESLDGP857 IVKQLERGGR867 AVVKMDWREN877 ITVPLQTDLR 887 KFRTYKGGSV897 RDLLRAMRNK907 KHHYRELPAE917 VRETLGTLPD927 DFVCYFTSRF 937 PHLLAHTYRA947 MELCSHERLF957 QPYYFH
|
|||||
|
|
LEU577
3.951
GLY578
3.837
HIS579
3.355
GLY580
3.030
ALA581
4.456
THR584
3.329
VAL586
3.709
ALA597
3.487
LYS599
2.690
ILE626
4.702
ILE642
3.617
|
|||||
| PDB ID: 4YZD Crystal Structure of human phosphorylated IRE1alpha in complex with ADP-Mg | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [2] |
| PDB Sequence |
VVIVGKISFC
572 PKDVLGHGAE582 GTIVYRGMFD592 NRDVAVKRIL602 PECFSFADRE612 VQLLRESDEH 622 PNVIRYFCTE632 KDRQFQYIAI642 ELCAATLQEY652 VEQKDFAHLG662 LEPITLLQQT 672 TSGLAHLHSL682 NIVHRDLKPH692 NILISMPNAH702 GKIKAMISDF712 GLCKKLVPGT 734 EGWIAPEMLS744 PTYTVDIFSA760 GCVFYYVISE770 GSHPFGKSLQ780 RQANILLGAC 790 SLDCLHPEKH800 EDVIARELIE810 KMIAMDPQKR820 PSAKHVLKHP830 FFWSLEKQLQ 840 FFQDVSDRIE850 KESLDGPIVK860 QLERGGRAVV870 KMDWRENITV880 PLQTDLRKFT 891 YKGGSVRDLL901 RAMRNKKHHY911 RELPAEVRET921 LGSLPDDFVC931 YFTSRFPHLL 941 AHTYRAMELC951 SHERLFQPYY961 FHE
|
|||||
|
|
LEU577
2.811
GLY578
2.264
HIS579
2.716
GLY580
2.573
ALA581
3.941
THR584
3.136
VAL586
3.001
ALA597
2.923
LYS599
1.922
ILE626
3.301
ILE642
2.211
GLU643
2.278
LEU644
3.038
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure of the Ire1 autophosphorylation complex and implications for the unfolded protein response. EMBO J. 2011 Mar 2;30(5):894-905. | ||||
| REF 2 | Long-Range Inhibitor-Induced Conformational Regulation of Human IRE1Alpha Endoribonuclease Activity. Mol Pharmacol. 2015 Dec;88(6):1011-23. | ||||
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