Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T61622 | Target Info | |||
| Target Name | Angiotensinogenase renin (REN) | ||||
| Synonyms | Renin; Angiotensinogenase | ||||
| Target Type | Successful Target | ||||
| Gene Name | REN | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 5-{4-[(3,5-Difluorobenzyl)amino]phenyl}-6-ethylpyrimidine-2,4-diamine | Ligand Info | |||
| Canonical SMILES | CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)NCC3=CC(=CC(=C3)F)F | ||||
| InChI | 1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26) | ||||
| InChIKey | SRRWXMSVQYQCRX-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 6914633 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2IKO Crystal Structure of Human Renin Complexed with Inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
LGNTTSSVIL
7 TNYMDTQYYG17 EIGIGTPPQT27 FKVVFDTGSS37 NVWVPSSKCS47 RLYTACVYHK 57 LFDASDSSSY67 KHNGTELTLR77 YSTGTVSGFL87 SQDIITVGGI97 TVTQMFGEVT 107 EMPALPFMLA117 EFDGVVGMGF127 IEQAIGRVTP137 IFDNIISQGV147 LKEDVFSFYY 157 NRDSENSQSL167 GGQIVLGGSD177 PQHYEGNFHY187 INLIKTGVWQ197 IQMKGVSVGS 207 STLLCEDGCL217 ALVDTGASYI227 SGSTSSIEKL237 MEALGAKKRL247 FDYVVKCNEG 257 PTLPDISFHL267 GGKEYTLTSA277 DYVFQESYSS287 KKLCTLAIHA297 MDIPPPTGPT 307 WALGATFIRK317 FYTEFDRRNN327 RIGFALAR
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| PDB ID: 2G24 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
SSVILTNYMD
12 TQYYGEIGIG22 TPPQTFKVVF32 DTGSSNVWVP42 SSKCSRLYTA52 CVYHKLFDAS 62 DSSSYKHNGT72 ELTLRYSTGT82 VSGFLSQDII92 TVGGITVTQM102 FGEVTEMPAL 112 PFMLAEFDGV122 VGMGFIEQAI132 GRVTPIFDNI142 ISQGVLKEDV152 FSFYYNRDSE 162 LGGQIVLGGS174 DPQHYEGNFH184 YINLIKTGVW194 QIQMKGVSVG204 SSTLLCEDGC 214 LALVDTGASY224 ISGSTSSIEK234 LMEALGAKKR244 LFDYVVKCNE254 GPTLPDISFH 264 LGGKEYTLTS274 ADYVFQESYS284 SKKLCTLAIH294 AMDIPPPTGP304 TWALGATFIR 314 KFYTEFDRRN324 NRIGFALAR
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Binding thermodynamics of substituted diaminopyrimidine renin inhibitors. Anal Biochem. 2007 Jan 1;360(1):30-40. | ||||
| REF 2 | Ketopiperazine-based renin inhibitors: optimization of the "C" ring. Bioorg Med Chem Lett. 2006 May 1;16(9):2500-4. | ||||
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