Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T16739 | Target Info | |||
| Target Name | Lysine-specific histone demethylase 1 (LSD) | ||||
| Synonyms | Lysine-specific histone demethylase 1A; LSD1; KIAA0601; KDM1; Flavin-containing amine oxidase domain-containing protein 2; BRAF35-HDAC complex protein BHC110; AOF2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | KDM1A | ||||
| Biochemical Class | CH-NH(2) donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-[4-[5-Fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1CCC=O)C2=C(C=CC(=C2)F)C(F)(F)F | ||||
| InChI | 1S/C16H12F4O/c17-13-7-8-15(16(18,19)20)14(10-13)12-5-3-11(4-6-12)2-1-9-21/h3-10H,1-2H2 | ||||
| InChIKey | XUJWNTWFPWMSEV-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 146018669 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6KGQ LSD1-FCPA-MPE five-membered ring adduct model | ||||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [1] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEASEVRDI474 TAEFLVKSKH 484 RDLTALCKEY494 DELAETQGKL504 EEKLQELEAN514 PPSDVYLSSR524 DRQILDWHFA 534 NLEFANATPL544 STLSLKHWDQ554 DDDFEFTGSH564 LTVRNGYSCV574 PVALAEGLDI 584 KLNTAVRQVR594 YTASGCEVIA604 VNTRSTSQTF614 IYKCDAVLCT624 LPLGVLKQQP 634 PAVQFVPPLP644 EWKTSAVQRM654 GFGNLNKVVL664 CFDRVFWDPS674 VNLFGHVGST 684 TASRGELFLF694 WNLYKAPILL704 ALVAGEAAGI714 MENISDDVIV724 GRCLAILKGI 734 FGSSAVPQPK744 ETVVSRWRAD754 PWARGSYSYV764 AAGSSGNDYD774 LMAQPITPGP 784 PIPRLFFAGE801 HTIRNYPATV811 HGALLSGLRE821 AGRIADQFLG831 A |
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| PDB ID: 6KGR LSD1-FCPA-MPE N5 adduct model | ||||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [1] |
| PDB Sequence |
SGVEGAAFQS
181 RLPHDRMTSQ191 EAACFPDIIS201 GPQQTQKVFL211 FIRNRTLQLW221 LDNPKIQLTF 231 EATLQQLEAP241 YNSDTVLVHR251 VHSYLERHGL261 INFGIYKRIK271 PLPTKKTGKV 281 IIIGSGVSGL291 AAARQLQSFG301 MDVTLLEARD311 RVGGRVATFR321 KGNYVADLGA 331 MVVTGLGGNP341 MAVVSKQVNM351 ELAKIKQKCP361 LYEANGQAVP371 KEKDEMVEQE 381 FNRLLEATSY391 LSHQLDFNVL401 NNKPVSLGQA411 LEVVIQLQEK421 HVKDEQIEHW 431 KKIVKTQEEL441 KELLNKMVNL451 KEKIKELHQQ461 YKEASEVRDI474 TAEFLVKSKH 484 RDLTALCKEY494 DELAETQGKL504 EEKLQELEAN514 PPSDVYLSSR524 DRQILDWHFA 534 NLEFANATPL544 STLSLKHWDQ554 DDDFEFTGSH564 LTVRNGYSCV574 PVALAEGLDI 584 KLNTAVRQVR594 YTASGCEVIA604 VNTRSTSQTF614 IYKCDAVLCT624 LPLGVLKQQP 634 PAVQFVPPLP644 EWKTSAVQRM654 GFGNLNKVVL664 CFDRVFWDPS674 VNLFGHVGST 684 TASRGELFLF694 WNLYKAPILL704 ALVAGEAAGI714 MENISDDVIV724 GRCLAILKGI 734 FGSSAVPQPK744 ETVVSRWRAD754 PWARGSYSYV764 AAGSSGNDYD774 LMAQPITPGP 784 PIPRLFFAGE801 HTIRNYPATV811 HGALLSGLRE821 AGRIADQFLG831 A |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors. ChemMedChem. 2020 May 6;15(9):787-793. | ||||
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