Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T24823 | Target Info | |||
| Target Name | Lysine-specific histone demethylase 1B (KDM1B) | ||||
| Synonyms | Lysine-specific histone demethylase 2; LSD2; Flavin-containing amine oxidase domain-containing protein 1; C6orf193; AOF1 | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | KDM1B | ||||
| Biochemical Class | CH-NH(2) donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-(4-Bromophenyl)propanal | Ligand Info | |||
| Canonical SMILES | C1=CC(=CC=C1CCC=O)Br | ||||
| InChI | 1S/C9H9BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2 | ||||
| InChIKey | RXZJWVPNFPPSEM-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 11481288 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7XE2 Crystal structure of LSD2 in complex with trans-4-Br-PCPA | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [1] |
| PDB Sequence |
EKKYRKCEKA
56 GCTATCPVCF66 ASASERCAKN76 GYTSRWYHLS86 CGEHFCNECF96 DHYYRSHKDG 106 YDKYTTWKKI116 WTSNGKTEPS126 PKAFMADQQL136 PYWVQCTKPE146 CRKWRQLTKE 156 IQLTPQIAKT166 YRCGMKPNTE180 TSDHCSLPED190 LRVLEVSNHW200 WYSMLILPPL 210 LKDSVAAPLL220 SAYYPDCVGM230 SPSCTSTNRH261 VPGMNRYFQP271 FYQPNECGKA 281 LCVRPDVMEL291 DELYEFPEYS301 RDPTMYLALR311 NLILALWYTN321 CKEALTPQKC 331 IPHIIVRGLV341 RIRCVQEVER351 ILYFMTRKGL361 INTGVLSVGA371 DQYLLPKDYH 381 NKSVIIIGAG391 PAGLAAARQL401 HNFGIKVTVL411 EAKDRIGGRV421 WDDKSFKGVT 431 VGRGAQIVNG441 CINNPVALMC451 EQLGISMHKF461 GERCDLIQEG471 GRITDPTIDK 481 RMDFHFNALL491 DVVSEWRKDK501 TQLQDVPLGE511 KIEEIYKAFI521 KESGIQFSEL 531 EGQVLQFHLS541 NLEYACGSNL551 HQVSARSWDH561 NEFFAQFAGD571 HTLLTPGYSV 581 IIEKLAEGLD591 IQLKSPVQCI601 DYSGDEVQVT611 TTDGTGYSAQ621 KVLVTVPLAL 631 LQKGAIQFNP641 PLSEKKMKAI651 NSLGAGIIEK661 IALQFPYRFW671 DSKVQGADFF 681 GHVPPSASKR691 GLFAVFYDMD701 PQKKHSVLMS711 VIAGEAVASV721 RTLDDKQVLQ 731 QCMATLRELF741 KEQEVPDPTK751 YFVTRWSTDP761 WIQMAYSFVK771 TGGSGEAYDI 781 IAEDIQGTVF791 FAGEATNRHF801 PQTVTGAYLS811 GVREASKIAA821 F |
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| PDB ID: 7XE1 Crystal structure of LSD2 in complex with cis-4-Br-PCPA | ||||||
| Method | X-ray diffraction | Resolution | 2.07 Å | Mutation | No | [1] |
| PDB Sequence |
EKKYRKCEKA
56 GCTATCPVCF66 ASASERCAKN76 GYTSRWYHLS86 CGEHFCNECF96 DHYYRSHKDG 106 YDKYTTWKKI116 WTSNGKTEPS126 PKAFMADQQL136 PYWVQCTKPE146 CRKWRQLTKE 156 IQLTPQIAKT166 YRCGMKPNTE180 TSDHCSLPED190 LRVLEVSNHW200 WYSMLILPPL 210 LKDSVAAPLL220 SAYYPDCVGM230 SPSCTSTNRH261 VPGMNRYFQP271 FYQPNECGKA 281 LCVRPDVMEL291 DELYEFPEYS301 RDPTMYLALR311 NLILALWYTN321 CKEALTPQKC 331 IPHIIVRGLV341 RIRCVQEVER351 ILYFMTRKGL361 INTGVLSVGA371 DQYLLPKDYH 381 NKSVIIIGAG391 PAGLAAARQL401 HNFGIKVTVL411 EAKDRIGGRV421 WDDKSFKGVT 431 VGRGAQIVNG441 CINNPVALMC451 EQLGISMHKF461 GERCDLIQEG471 GRITDPTIDK 481 RMDFHFNALL491 DVVSEWRKDK501 TQLQDVPLGE511 KIEEIYKAFI521 KESGIQFSEL 531 EGQVLQFHLS541 NLEYACGSNL551 HQVSARSWDH561 NEFFAQFAGD571 HTLLTPGYSV 581 IIEKLAEGLD591 IQLKSPVQCI601 DYSGDEVQVT611 TTDGTGYSAQ621 KVLVTVPLAL 631 LQKGAIQFNP641 PLSEKKMKAI651 NSLGAGIIEK661 IALQFPYRFW671 DSKVQGADFF 681 GHVPPSASKR691 GLFAVFYDMD701 PQKKHSVLMS711 VIAGEAVASV721 RTLDDKQVLQ 731 QCMATLRELF741 KEQEVPDPTK751 YFVTRWSTDP761 WIQMAYSFVK771 TGGSGEAYDI 781 IAEDIQGTVF791 FAGEATNRHF801 PQTVTGAYLS811 GVREASKIAA821 F |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2. doi:10.1021/acsmedchemlett.2c00294. | ||||
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