Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T14912 | Target Info | |||
| Target Name | Induced myeloid leukemia cell differentiation protein Mcl-1 (MCL1) | ||||
| Synonyms | mcl1/EAT; Bcl2-L-3; Bcl-2-related protein EAT/mcl1; Bcl-2-like protein 3; BCL2L3 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MCL1 | ||||
| Biochemical Class | B-cell lymphoma Bcl-2 | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Norleucine | Ligand Info | |||||
| Structure Description | Human Mcl-1 in complex with a modified unnatural Bim BH3 peptide | PDB:6UAB | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
SDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 VEDLE |
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| Ligand Name: AZD5991 | Ligand Info | |||||
| Structure Description | INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH AZD5991 | PDB:6FS0 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [2] |
| PDB Sequence |
GPLGSEDDLY
175 RQSLEIISRY185 LREQATGSKD195 SKPLGEAGAA205 GRRALETLRR215 VGDGVQRNHE 225 TAFQGMLRKL235 DIKNEDDVKS245 LSRVMIHVFS255 DGVTNWGRIV265 TLISFGAFVA 275 KHLKTINQES285 CIEPLAESIT295 DVLVRTKRDW305 LVKQRGWDGF315 VEFFHV |
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| Ligand Name: Alpha-Aminoisobutyric Acid | Ligand Info | |||||
| Structure Description | Human Mcl-1 in complex with a modified unnatural Bim BH3 peptide | PDB:6UAB | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
SDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 VEDLE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AIB or .AIB2 or .AIB3 or :3AIB;style chemicals stick;color identity;select .A:249 or .A:252 or .A:253 or .A:255; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Pyrophosphate 2- | Ligand Info | |||||
| Structure Description | STRUCTURE OF MCL1 BOUND TO BRD inhibitor ligand 1 AT 1.7A | PDB:4WMR | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
SELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .POP or .POP2 or .POP3 or :3POP;style chemicals stick;color identity;select .A:223 or .A:224 or .A:227 or .A:252 or .A:256; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2s)-2-[(2s,3r)-10-{[(4-Fluorophenyl)sulfonyl]amino}-3-Methyl-2-[(Methyl{[4-(Trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-Oxo-3,4-Dihydro-2h-1,5-Benzoxazocin-5(6h)-Yl]propanoic Acid | Ligand Info | |||||
| Structure Description | A Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1) | PDB:4WGI | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [4] |
| PDB Sequence |
GKIEEGKLVI
-187 WINGDKGYNG-177 LAEVGKKFEK-167 DTGIKVTVEH-157 PDKLEEKFPQ-147 VAATGDGPDI -137 IFWAHDRFGG-127 YAQSGLLAEI-117 TPDKAFQDKL-107 YPFTWDAVRY-97 NGKLIAYPIA -87 VEALSLIYNK-77 DLLPNPPKTW-67 EEIPALDKEL-57 KAKGKSALMF-47 NLQEPYFTWP -37 LIAADGGYAF-27 KYEDIKDVGV-13 DNAGAKAGLT-3 FLVDLIKNKH7 MNADTDYSIA 17 EAAFNKGETA27 MTINGPWAWS37 NIDTSKVNYG47 VTVLPTFKGQ57 PSKPFVGVLS 67 AGINAASPNK77 ELAKEFLENY87 LLTDEGLEAV97 NKDKPLGAVA107 LKSYEEELAK 117 DPRIAATMEN127 AQKGEIMPNI137 PQMSAFWYAV147 RTAVINAASG157 RQTVDEALKD 167 AQTGSELYRQ177 SLEIISRYLR187 EQATGAADTA197 PMGAGATSRK208 ALETLRRVGD 218 GVQRNHETAF228 QGMLRKLDIK238 NEDDVKSLSR248 VMIHVFSDGV258 TNWGRIVTLI 268 SFGAFVAKHL278 KTINQESCIE288 PLAESITDVL298 VRTKRDWLVK308 QRGWDGFVEF 318 FHV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3M6 or .3M62 or .3M63 or :33M6;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:249 or .A:250 or .A:253 or .A:254 or .A:257 or .A:258 or .A:259 or .A:260 or .A:263 or .A:264 or .A:266 or .A:267 or .A:270 or .A:298 or .A:301 or .A:302; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS224
4.746
ALA227
3.082
PHE228
3.373
MET231
3.467
VAL249
4.228
MET250
4.588
VAL253
3.945
PHE254
3.383
GLY257
4.875
VAL258
4.677
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| Ligand Name: (2~{r})-2-[5-[3-Chloranyl-2-Methyl-4-[2-(4-Methylpiperazin-1-Yl)ethoxy]phenyl]-6-(5-Fluoranylfuran-2-Yl)thieno[2,3-D]pyrimidin-4-Yl]oxy-3-[2-[[2-[2,2,2-Tris(Fluoranyl)ethyl]pyrazol-3-Yl]methoxy]phenyl]propanoic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1 | PDB:5LOF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [5] |
| PDB Sequence |
KIEEGKLVIW
-186 INGDKGYNGL-176 AEVGKKFEKD-166 TGIKVTVEHP-156 DKLEEKFPQV-146 AATGDGPDII -136 FWAHDRFGGY-126 AQSGLLAEIT-116 PDKAFQDKLY-106 PFTWDAVRYN-96 GKLIAYPIAV -86 EALSLIYNKD-76 LLPNPPKTWE-66 EIPALDKELK-56 AKGKSALMFN-46 LQEPYFTWPL -36 IAADGGYAFK-26 YKYDIKDVGV-13 DNAGAKAGLT-3 FLVDLIKNKH7 MNADTDYSIA 17 EAAFNKGETA27 MTINGPWAWS37 NIDTSAVNYG47 VTVLPTFKGQ57 PSKPFVGVLS 67 AGINAASPNK77 ELAKEFLENY87 LLTDEGLEAV97 NKDKPLGAVA107 LKSYEEELAK 117 DPRIAATMEN127 AQKGEIMPNI137 PQMSAFWYAV147 RTAVINAASG157 RQTVDEALKD 167 AQTGSELYRQ177 SLEIISRYLR187 EQATGAADTA197 PMGASGATSR207 KALETLRRVG 217 DGVQRNHETA227 FQGMLRKLDI237 KNEDDVKSLS247 RVMIHVFSDG257 VTNWGRIVTL 267 ISFGAFVAKH277 LKTINQESCI287 EPLAESITDV297 LVRTKRDWLV307 KQRGWDGFVE 317 FFHV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .70R or .70R2 or .70R3 or :370R;style chemicals stick;color identity;select .A:216 or .A:220 or .A:224 or .A:227 or .A:228 or .A:230 or .A:231 or .A:234 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:260 or .A:262 or .A:263 or .A:265 or .A:266 or .A:267 or .A:270 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL216
4.922
VAL220
3.341
HIS224
3.299
ALA227
3.254
PHE228
3.623
GLY230
4.070
MET231
3.590
LYS234
4.407
LEU235
3.989
LEU246
2.892
VAL249
3.742
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| Ligand Name: 7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Structure of human Mcl-1 in complex with indole acid inhibitor | PDB:6QFQ | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [6] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .J3E or .J3E2 or .J3E3 or :3J3E;style chemicals stick;color identity;select .A:215 or .A:216 or .A:220 or .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:258 or .A:260 or .A:261 or .A:262 or .A:263 or .A:265 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294 or .A:318 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ARG215
4.756
VAL216
4.018
VAL220
3.354
HIS224
2.527
ALA227
3.423
PHE228
3.645
MET231
4.078
LEU235
4.131
LEU246
4.210
VAL249
3.857
MET250
3.650
VAL253
3.545
PHE254
3.805
VAL258
4.276
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| Ligand Name: (2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid | Ligand Info | |||||
| Structure Description | Structure of Mcl-1 complex with compound 1 | PDB:7NB4 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [7] |
| PDB Sequence |
SEDELYRQSL
179 EIISRYLREQ189 ATGAKDTKPM199 GRSGATSRKA209 LETLRRVGDG219 VQRNHETAFQ 229 GMLRKLDIKN239 EDDVKSLSRV249 MIHVFSDGVT259 NWGRIVTLIS269 FGAFVAKHLK 279 TINQESCIEP289 LAESITDVLV299 RTKRDWLVKQ309 RGWDGFVEFF319 H |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U6Q or .U6Q2 or .U6Q3 or :3U6Q;style chemicals stick;color identity;select .A:220 or .A:224 or .A:227 or .A:228 or .A:231 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid | Ligand Info | |||||
| Structure Description | Structure of Mcl-1 in complex with compound 8b | PDB:6QZ6 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
| PDB Sequence |
SEDELYRQSL
179 EIISRYLREQ189 ATGAKDTKPM199 GRSGATSRKA209 LETLRRVGDG219 VQRNHETAFQ 229 GMLRKLDIKN239 EDDVKSLSRV249 MIHVFSDGVT259 NWGRIVTLIS269 FGAFVAKHLK 279 TINQESCIEP289 LAESITDVLV299 RTKRDWLVKQ309 RGWDGFVEFF319 H |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JLE or .JLE2 or .JLE3 or :3JLE;style chemicals stick;color identity;select .A:220 or .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2,5,8,11,14,17-Hexaoxaoctadecane | Ligand Info | |||||
| Structure Description | Structure of Mcl-1 complex with compound 1 | PDB:7NB4 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [7] |
| PDB Sequence |
SEDELYRQSL
179 EIISRYLREQ189 ATGAKDTKPM199 GRSGATSRKA209 LETLRRVGDG219 VQRNHETAFQ 229 GMLRKLDIKN239 EDDVKSLSRV249 MIHVFSDGVT259 NWGRIVTLIS269 FGAFVAKHLK 279 TINQESCIEP289 LAESITDVLV299 RTKRDWLVKQ309 RGWDGFVEFF319 H |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PG6 or .PG62 or .PG63 or :3PG6;style chemicals stick;color identity;select .A:216 or .A:220 or .A:224 or .A:262 or .A:265 or .A:266 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid | Ligand Info | |||||
| Structure Description | Structure of Mcl-1 in complex with compound 8d | PDB:6QZB | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [8] |
| PDB Sequence |
EDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JLK or .JLK2 or .JLK3 or :3JLK;style chemicals stick;color identity;select .A:220 or .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid | Ligand Info | |||||
| Structure Description | Structure of Mcl-1 in complex with compound 2g | PDB:6YBG | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [9] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDSGATSR207 KALETLRRVG217 DGVQRNHETA227 FQGMLRKLDI 237 KNEDDVKSLS247 RVMIHVFSDG257 VTNWGRIVTL267 ISFGAFVAKH277 LKTINQESCI 287 EPLAESITDV297 LVRTKRDWLV307 KQRGWDGFVE317 FFH
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OJT or .OJT2 or .OJT3 or :3OJT;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:230 or .A:231 or .A:234 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2~{R})-2-[5-(3-chloranyl-2-methyl-4-oxidanyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid | Ligand Info | |||||
| Structure Description | Structure of Mcl-1 in complex with compound 10d | PDB:6QZ8 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [8] |
| PDB Sequence |
SEDELYRQSL
179 EIISRYLREQ189 ATGAKDTKPM199 GRSGATSRKA209 LETLRRVGDG219 VQRNHETAFQ 229 GMLRKLDIKN239 EDDVKSLSRV249 MIHVFSDGVT259 NWGRIVTLIS269 FGAFVAKHLK 279 TINQESCIEP289 LAESITDVLV299 RTKRDWLVKQ309 RGWDGFVEFF319 HVE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JL8 or .JL82 or .JL83 or :3JL8;style chemicals stick;color identity;select .A:220 or .A:224 or .A:227 or .A:228 or .A:231 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2~{R})-2-[5-[3-chloranyl-2-methyl-5-(4-methylpiperazin-1-yl)-4-oxidanyl-phenyl]-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]oxy-3-phenyl-propanoic acid | Ligand Info | |||||
| Structure Description | Structure of Mcl-1 in complex with compound 13 | PDB:6QYP | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [8] |
| PDB Sequence |
SEDELYRQSL
179 EIISRYLREQ189 ATGAKDTKPM199 GRSGATSRKA209 LETLRRVGDG219 VQRNHETAFQ 229 GMLRKLDIKN239 EDDVKSLSRV249 MIHVFSDGVT259 NWGRIVTLIS269 FGAFVAKHLK 279 TINQESCIEP289 LAESITDVLV299 RTKRDWLVKQ309 RGWDGFVEFF319 H |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JL5 or .JL52 or .JL53 or :3JL5;style chemicals stick;color identity;select .A:220 or .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid | Ligand Info | |||||
| Structure Description | Structure of Mcl-1 complex with compound 6b | PDB:7NB7 | ||||
| Method | X-ray diffraction | Resolution | 2.82 Å | Mutation | No | [7] |
| PDB Sequence |
SEDELYRQSL
179 EIISRYLREQ189 ATGAKDTKPM199 GRSGATSRKA209 LETLRRVGDG219 VQRNHETAFQ 229 GMLRKLDIKN239 EDDVKSLSRV249 MIHVFSDGVT259 NWGRIVTLIS269 FGAFVAKHLK 279 TINQESCIEP289 LAESITDVLV299 RTKRDWLVKQ309 RGWDGFVEFF319 H |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .U6N or .U6N2 or .U6N3 or :3U6N;style chemicals stick;color identity;select .A:220 or .A:224 or .A:227 or .A:228 or .A:231 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide | Ligand Info | |||||
| Structure Description | hMcl1 inhibitor complex | PDB:6OVC | ||||
| Method | Solution NMR | Resolution | N.A. | Mutation | No | [10] |
| PDB Sequence |
MEDELYRQSL
10 EIISRYLREQ20 ATGAKDTKPM30 GRSGATSRKA40 LETLRRVGDG50 VQRNHETAFQ 60 GMLRKLDIKN70 EDDVKSLSRV80 MIHVFSDGVT90 NWGRIVTLIS100 FGAFVAKHLK 110 TINQESSIEP120 LAESITDVLV130 RTKRDWLVKQ140 RGWDGFVEFF150 HVEDLEGGHH 160 HHHH
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N8J or .N8J2 or .N8J3 or :3N8J;style chemicals stick;color identity;select .A:55 or .A:58 or .A:59 or .A:62 or .A:66 or .A:77 or .A:80 or .A:81 or .A:84 or .A:94 or .A:95 or .A:97 or .A:98 or .A:101; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-(4-Methylnaphthalen-1-Yl)-2-{[(4-Phenoxyphenyl)sulfonyl]amino}benzoic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human MCL-1 Bound to Inhibitor 4-(4-methylnaphthalen-1-yl)-2-{[(4-phenoxyphenyl)sulfonyl]amino}benzoic acid | PDB:4OQ5 | ||||
| Method | X-ray diffraction | Resolution | 2.86 Å | Mutation | No | [11] |
| PDB Sequence |
MDLYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRVTLISFGA272 FVAKHLKTIN 282 QESCIEPLAE292 SITDVLVRTK302 RDWLVKQRGW312 DGFVEFFHVE322 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2UU or .2UU2 or .2UU3 or :32UU;style chemicals stick;color identity;select .A:228 or .A:231 or .A:234 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:268 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Mcl1-scFv complex with an indole acid inhibitor | PDB:6QB4 | ||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | No | [12] |
| PDB Sequence |
DDLYRQSLEI
181 ISRYLREQAT191 GSKDAAGRRA209 LETLRRVGDG219 VQRNHETAFQ229 GMLRKLDIKN 239 EDDVKSLSRV249 MIHVFSDGVT259 NWGRIVTLIS269 FGAFVAKHLK279 TINQESCIEP 289 LAESITDVLV299 RTKRDWLVKQ309 RGWDGFVEFF319 HV
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HVN or .HVN2 or .HVN3 or :3HVN;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-(4-Carboxyphenyl)-3-[3-(Naphthalen-1-Yloxy)propyl]pyrazolo[1,5-A]pyridine-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of Mcl-1 in complex with compound 4 | PDB:3WIX | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [13] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LC3 or .LC32 or .LC33 or :3LC3;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-(4-{[(4-{[(2r)-4-(Dimethylamino)-1-(Phenylsulfanyl)butan-2-Yl]amino}-3-Nitrophenyl)sulfonyl]carbamoyl}-2-Methylphenyl)-3-[3-(Naphthalen-1-Yloxy)propyl]pyrazolo[1,5-A]pyridine-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of Mcl-1 in complex with compound 10 | PDB:3WIY | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [13] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 ED |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LC6 or .LC62 or .LC63 or :3LC6;style chemicals stick;color identity;select .A:224 or .A:226 or .A:227 or .A:228 or .A:230 or .A:231 or .A:233 or .A:234 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS224
3.761
THR226
3.478
ALA227
3.537
PHE228
3.659
GLY230
3.586
MET231
3.755
ARG233
4.342
LYS234
3.515
LEU235
3.894
LEU246
3.700
VAL249
4.035
|
|||||
| Ligand Name: 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid | Ligand Info | |||||
| Structure Description | Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors that Demonstrate in vivo Activity in Mouse Xenograft Models of Human Cancer | PDB:6NE5 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [14] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 E |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KJP or .KJP2 or .KJP3 or :3KJP;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:256 or .A:257 or .A:258 or .A:260 or .A:262 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS224
3.392
ALA227
3.002
PHE228
3.352
MET231
3.587
LEU235
4.196
LEU246
3.964
VAL249
3.554
MET250
3.535
VAL253
3.434
PHE254
3.521
ASP256
3.465
GLY257
4.100
|
|||||
| Ligand Name: 4-{8-Chloro-11-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-1-Oxo-7-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)-4,5-Dihydro-1h-[1,4]diazepino[1,2-A]indol-2(3h)-Yl}-1-Methyl-1h-Indole-6-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design | PDB:5IF4 | ||||
| Method | X-ray diffraction | Resolution | 2.39 Å | Mutation | No | [15] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 E |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6AK or .6AK2 or .6AK3 or :36AK;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:256 or .A:257 or .A:258 or .A:260 or .A:262 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS224
3.588
ALA227
3.200
PHE228
3.554
MET231
3.441
LEU235
4.399
LEU246
3.812
VAL249
3.684
MET250
3.442
VAL253
3.434
PHE254
3.872
ASP256
3.729
GLY257
4.168
|
|||||
| Ligand Name: 3-({6-Chloro-3-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-7-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)-1h-Indole-2-Carbonyl}amino)benzoic Acid | Ligand Info | |||||
| Structure Description | Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) inhibitors using Structure-Based Design | PDB:5IEZ | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [15] |
| PDB Sequence |
DDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 V |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6AL or .6AL2 or .6AL3 or :36AL;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:257 or .A:258 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS224
3.226
ALA227
3.102
PHE228
3.609
MET231
3.311
LEU235
3.945
LEU246
4.638
VAL249
3.612
MET250
3.175
VAL253
3.767
PHE254
3.678
|
|||||
| Ligand Name: (3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid | Ligand Info | |||||
| Structure Description | Co-crystal structure of Mcl1 with inhibitor | PDB:6O6F | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [10] |
| PDB Sequence |
SDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 V |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LOD or .LOD2 or .LOD3 or :3LOD;style chemicals stick;color identity;select .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-[[6-Chloranyl-3-[3-(4-Chloranyl-3,5-Dimethyl-Phenoxy)propyl]-7-(3,5-Dimethyl-1~{h}-Pyrazol-4-Yl)-1~{h}-Indol-2-Yl]carbonylsulfamoyl]furan-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Mcl-1 complexed with small molecule inhibitor | PDB:5FDR | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [16] |
| PDB Sequence |
DDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 VEDLE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5X3 or .5X32 or .5X33 or :35X3;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:260 or .A:262 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS224
3.277
ALA227
3.103
PHE228
3.410
MET231
3.360
LEU235
4.283
LEU246
4.081
VAL249
4.068
MET250
3.523
VAL253
3.564
PHE254
4.009
|
|||||
| Ligand Name: Mcl1-IN-9 | Ligand Info | |||||
| Structure Description | Mcl-1 complexed with small molecules | PDB:6BW2 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [17] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ECY or .ECY2 or .ECY3 or :3ECY;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:260 or .A:262 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS224
3.483
ALA227
3.433
PHE228
3.370
MET231
4.257
LEU235
3.878
LEU246
3.424
VAL249
3.816
MET250
3.514
VAL253
3.685
PHE254
4.296
|
|||||
| Ligand Name: 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid | Ligand Info | |||||
| Structure Description | Mcl-1 complexed with small molecules | PDB:6BW8 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [17] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFH
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ECM or .ECM2 or .ECM3 or :3ECM;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:258 or .A:260 or .A:262 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS224
3.570
ALA227
3.297
PHE228
3.323
MET231
3.454
LEU235
4.243
LEU246
4.286
VAL249
4.001
MET250
3.597
VAL253
3.498
PHE254
3.873
VAL258
3.853
|
|||||
| Ligand Name: (4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione | Ligand Info | |||||
| Structure Description | X-ray co-crystal structure of compound 3 bound to human Mcl-1 | PDB:6UDV | ||||
| Method | X-ray diffraction | Resolution | 1.35 Å | Mutation | No | [18] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 EDLEG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q51 or .Q512 or .Q513 or :3Q51;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4S,7aR,9aR,10S,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,11,12,13,14,15-dodecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione | Ligand Info | |||||
| Structure Description | Crystal structure of Mcl1 with inhibitor 8 | PDB:6OQD | ||||
| Method | X-ray diffraction | Resolution | 1.48 Å | Mutation | No | [10] |
| PDB Sequence |
EDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 VEDLEG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N0M or .N0M2 or .N0M3 or :3N0M;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:262 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10,18-dihydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxylic acid | Ligand Info | |||||
| Structure Description | X-ray co-crystal structure of compound 10 bound to human Mcl-1 | PDB:6UDT | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [18] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 EDLEG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q4V or .Q4V2 or .Q4V3 or :3Q4V;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4S,7aR,9aR,10S,11E,15R)-6'-chloro-15-ethyl-10-hydroxy-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione | Ligand Info | |||||
| Structure Description | Co-crystal structure of Mcl1 with inhibitor 10 | PDB:6OQB | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [10] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 EDLEG |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N0J or .N0J2 or .N0J3 or :3N0J;style chemicals stick;color identity;select .A:220 or .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:237 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:262 or .A:263 or .A:264 or .A:266 or .A:267 or .A:268 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL220
4.860
HIS224
2.640
ALA227
2.563
PHE228
2.227
MET231
2.350
LEU235
2.288
ILE237
4.954
LEU246
2.757
VAL249
2.434
MET250
2.505
VAL253
2.323
PHE254
2.256
|
|||||
| Ligand Name: methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate | Ligand Info | |||||
| Structure Description | Crystal structure of Mcl-1 in complex with compound 65 | PDB:6P3P | ||||
| Method | X-ray diffraction | Resolution | 1.61 Å | Mutation | Yes | [19] |
| PDB Sequence |
SDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NQJ or .NQJ2 or .NQJ3 or :3NQJ;style chemicals stick;color identity;select .A:216 or .A:220 or .A:224 or .A:227 or .A:228 or .A:231 or .A:250 or .A:253 or .A:254 or .A:260 or .A:262 or .A:263 or .A:265 or .A:266 or .A:267 or .A:270 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid | Ligand Info | |||||
| Structure Description | X-ray co-crystal structure of compound 7 with Mcl-1 | PDB:6UDX | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [18] |
| PDB Sequence |
EDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 V |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q57 or .Q572 or .Q573 or :3Q57;style chemicals stick;color identity;select .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid | Ligand Info | |||||
| Structure Description | X-ray co-crystal structure of compound 5 with Mcl-1 | PDB:6UDY | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [18] |
| PDB Sequence |
EDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 V |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q54 or .Q542 or .Q543 or :3Q54;style chemicals stick;color identity;select .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (3S)-6-chloro-11',11'-dioxospiro[1,2-dihydroindene-3,20'-8,18-dioxa-11lambda6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene]-13'-one | Ligand Info | |||||
| Structure Description | Crystal structure of Mcl1 with inhibitor 7 | PDB:6OQN | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [10] |
| PDB Sequence |
EDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 V |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N0P or .N0P2 or .N0P3 or :3N0P;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Mcl-1 inhibitor 3 | Ligand Info | |||||
| Structure Description | co-crystal structure of compound 1 bound to human Mcl-1 | PDB:6UD2 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [18] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 EDLEG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q4D or .Q4D2 or .Q4D3 or :3Q4D;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:230 or .A:231 or .A:234 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS224
3.591
ALA227
3.479
PHE228
3.578
GLY230
3.138
MET231
3.439
LYS234
3.811
LEU235
3.980
LEU246
4.243
VAL249
3.618
MET250
3.636
|
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| Ligand Name: (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid | Ligand Info | |||||
| Structure Description | X-ray co-crystal structure of compound 8 bound to human Mcl-1 | PDB:6UDU | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [18] |
| PDB Sequence |
EDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 VEDLEG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q4Y or .Q4Y2 or .Q4Y3 or :3Q4Y;style chemicals stick;color identity;select .A:220 or .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:262 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL220
4.559
HIS224
3.647
ALA227
3.588
PHE228
3.940
MET231
3.911
LEU235
3.841
LEU246
4.300
VAL249
3.649
MET250
3.683
VAL253
3.538
|
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| Ligand Name: (4S,7aR,9aR,10S,11E,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione | Ligand Info | |||||
| Structure Description | Crystal structure of Mcl1 with inhibitor 9 | PDB:6OQC | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [10] |
| PDB Sequence |
EDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 VE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N0S or .N0S2 or .N0S3 or :3N0S;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:262 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Hydroxy-4'-Propylbiphenyl-3-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human MCL-1 Bound to Inhibitor 4-hydroxy-4'-propylbiphenyl-3-carboxylic acid | PDB:4OQ6 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | No | [11] |
| PDB Sequence |
DLYRQSLEII
182 SRYLREQATG192 AKSGATSRKA209 LETLRRVGDG219 VQRNHETAFQ229 GMLRKLDIKN 239 EDDVKSLSRV249 MIHVFSDGVT259 NWGRIVTLIS269 FGAFVAKHLK279 TINQESCIEP 289 LAESITDVLV299 RTKRDWLVKQ309 RGWDGFVEFF319 H
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2UV or .2UV2 or .2UV3 or :32UV;style chemicals stick;color identity;select .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide | Ligand Info | |||||
| Structure Description | X-ray co-crystal structure of compound 20 with Mcl-1 | PDB:6UDI | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [18] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 EDLEG |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q4S or .Q4S2 or .Q4S3 or :3Q4S;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of MCL-1 in complex with a BIM competitive inhibitor | PDB:6B4U | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [20] |
| PDB Sequence |
SMDLYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 VEDLE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CN7 or .CN72 or .CN73 or :3CN7;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:256 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1r)-7-[3-(Naphthalen-1-Yloxy)propyl]-3,4-Dihydro-2h-[1,4]thiazepino[2,3,4-Hi]indole-6-Carboxylic Acid 1-Oxide | Ligand Info | |||||
| Structure Description | Mcl-1 complexed with small molecules | PDB:4ZBF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [21] |
| PDB Sequence |
GDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 VED |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4M7 or .4M72 or .4M73 or :34M7;style chemicals stick;color identity;select .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | Crystal structure of MCL-1 in complex with a BIM competitive inhibitor | PDB:6B4L | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [20] |
| PDB Sequence |
SMDLYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CJY or .CJY2 or .CJY3 or :3CJY;style chemicals stick;color identity;select .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-(3-{[4-(4-Acetylpiperazin-1-Yl)phenoxy]methyl}-1,5-Dimethyl-1h-Pyrazol-4-Yl)-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1-[(Pyridin-3-Yl)methyl]-1h-Indole-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Crystal structure of MCL-1 in complex with a BIM competitive inhibitor | PDB:5VKC | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [20] |
| PDB Sequence |
MDLYRQSLEI
181 ISRYLREQAT191 GAKSGATSRK208 ALETLRRVGD218 GVQRNHETAF228 QGMLRKLDIK 238 NEDDVKSLSR248 VMIHVFSDGV258 TNWGRIVTLI268 SFGAFVAKHL278 KTINQESCIE 288 PLAESITDVL298 VRTKRDWLVK308 QRGWDGFVEF318 FHVE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9EA or .9EA2 or .9EA3 or :39EA;style chemicals stick;color identity;select .A:216 or .A:220 or .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:261 or .A:262 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294 or .A:318 or .A:319; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL216
4.567
VAL220
3.709
HIS224
3.541
ALA227
3.272
PHE228
3.704
MET231
3.782
LEU235
3.943
LEU246
4.058
VAL249
4.002
MET250
3.575
VAL253
3.606
PHE254
3.948
|
|||||
| Ligand Name: 1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Mcl-1 complexed with small molecules | PDB:4ZBI | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [21] |
| PDB Sequence |
GDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 VE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4M6 or .4M62 or .4M63 or :34M6;style chemicals stick;color identity;select .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide | Ligand Info | |||||
| Structure Description | Co-crystal structure of Mcl1 with inhibitor | PDB:6O4U | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [22] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDGRSGAT205 SRKALETLRR215 VGDGVQRNHE225 TAFQGMLRKL 235 DIKNEDDVKS245 LSRVMIHVFS255 DGVTNWGRIV265 TLISFGAFVA275 KHLKTINQES 285 CIEPLAESIT295 DVLVRTKRDW305 LVKQRGWDGF315 VEFFHV
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LMV or .LMV2 or .LMV3 or :3LMV;style chemicals stick;color identity;select .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:257 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 2-({[4-(4-Tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid | Ligand Info | |||||
| Structure Description | Mcl-1 bound to compound 24 | PDB:6U67 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [23] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q01 or .Q012 or .Q013 or :3Q01;style chemicals stick;color identity;select .A:220 or .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:237 or .A:243 or .A:246 or .A:247 or .A:250 or .A:253 or .A:254 or .A:258 or .A:260 or .A:261 or .A:262 or .A:263 or .A:265 or .A:266 or .A:267 or .A:270 or .A:290 or .A:293 or .A:294 or .A:297 or .A:318 or .A:319; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL220
4.063
HIS224
3.424
ALA227
4.790
PHE228
4.217
MET231
3.980
LEU235
4.018
ILE237
4.101
VAL243
3.981
LEU246
3.552
SER247
3.295
MET250
3.366
VAL253
3.825
PHE254
3.374
VAL258
3.741
|
|||||
| Ligand Name: Biphenyl | Ligand Info | |||||
| Structure Description | Mcl-1 bound to compound 24 | PDB:6U67 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [23] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BNL or .BNL2 or .BNL3 or :3BNL;style chemicals stick;color identity;select .A:256 or .A:257 or .A:258 or .A:260 or .A:262 or .A:263 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[({4-[(4-Fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid | Ligand Info | |||||
| Structure Description | Mcl-1 bound to compound 19 | PDB:6U65 | ||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | No | [23] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q0A or .Q0A2 or .Q0A3 or :3Q0A;style chemicals stick;color identity;select .A:224 or .A:228 or .A:231 or .A:234 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Adamantane | Ligand Info | |||||
| Structure Description | Human Mcl-1 in complex with a modified unnatural Bim BH3 peptide | PDB:6UAB | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [1] |
| PDB Sequence |
SDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 VEDLE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADM or .ADM2 or .ADM3 or :3ADM;style chemicals stick;color identity;select .A:228 or .A:231 or .A:249 or .A:250 or .A:252 or .A:253 or .A:263 or .A:266 or .A:267 or .A:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid | Ligand Info | |||||
| Structure Description | Co-crystal structure of Mcl1 with inhibitor | PDB:6O6G | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [10] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDRSGATS206 RKALETLRRV216 GDGVQRNHET226 AFQGMLRKLD 236 IKNEDDVKSL246 SRVMIHVFSD256 GVTNWGRIVT266 LISFGAFVAK276 HLKTINQESC 286 IEPLAESITD296 VLVRTKRDWL306 VKQRGWDGFV316 EFFHV
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LOJ or .LOJ2 or .LOJ3 or :3LOJ;style chemicals stick;color identity;select .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-{[(Naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid | Ligand Info | |||||
| Structure Description | Mcl-1 bound to compound 17 | PDB:6U63 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [23] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTRSGAT205 SRKALETLRR215 VGDGVQRNHE225 TAFQGMLRKL 235 DIKNEDDVKS245 LSRVMIHVFS255 DGVTNWGRIV265 TLISFGAFVA275 KHLKTINQES 285 CIEPLAESIT295 DVLVRTKRDW305 LVKQRGWDGF315 VEFFHV
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q0D or .Q0D2 or .Q0D3 or :3Q0D;style chemicals stick;color identity;select .A:224 or .A:228 or .A:231 or .A:234 or .A:235 or .A:249 or .A:250 or .A:252 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[({4-[(4-Tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid | Ligand Info | |||||
| Structure Description | The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21 | PDB:6U6F | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [23] |
| PDB Sequence |
EDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 V |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PZY or .PZY2 or .PZY3 or :3PZY;style chemicals stick;color identity;select .A:228 or .A:231 or .A:234 or .A:235 or .A:237 or .A:242 or .A:243 or .A:246 or .A:247 or .A:248 or .A:249 or .A:250 or .A:252 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:274 or .A:290 or .A:293 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE228
3.790
MET231
3.644
LYS234
4.942
LEU235
3.735
ILE237
4.087
ASP242
4.890
VAL243
4.092
LEU246
3.448
SER247
4.192
ARG248
4.306
VAL249
3.729
MET250
3.540
|
|||||
| Ligand Name: 7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | MCL1 in complex with indole acid ligand | PDB:6FS2 | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [2] |
| PDB Sequence |
DDLYRQSLEI
181 ISRYLREQAT191 GSKDPLGEAG203 AAGRRALETL213 RRVGDGVQRN223 HETAFQGMLR 233 KLDIKNEDDV243 KSLSRVMIHV253 FSDGVTNWGR263 IVTLISFGAF273 VAKHLKTINQ 283 ESCIEPLAES293 ITDVLVRTKR303 DWLVKQRGWD313 GFVEFFHVED323 LE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E4K or .E4K2 or .E4K3 or :3E4K;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:248 or .A:249 or .A:250 or .A:252 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS224
3.648
ALA227
3.586
PHE228
3.606
MET231
3.568
LEU235
3.623
LEU246
4.381
ARG248
4.231
VAL249
3.659
MET250
3.647
HIS252
2.995
|
|||||
| Ligand Name: 3-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-1-Benzothiophene-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design | PDB:4HW3 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [24] |
| PDB Sequence |
GDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMG200 RSGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG 230 MLRKLDIKNE240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT 280 INQESCIEPL290 AESITDVLVR300 TKRDWLVKQR310 GWDGFVEFFH320 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .19G or .19G2 or .19G3 or :319G;style chemicals stick;color identity;select .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 6-Chloro-3-[3-(4-Chloro-3,5-Dimethylphenoxy)propyl]-1h-Indole-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design | PDB:4HW2 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [24] |
| PDB Sequence |
GDELYRQSLE
180 IISRYLREQA190 TGAKDTKPMS202 GATSRKALET212 LRRVGDGVQR222 NHETAFQGML 232 RKLDIKNEDD242 VKSLSRVMIH252 VFSDGVTNWG262 RIVTLISFGA272 FVAKHLKTIN 282 QESCIEPLAE292 SITDVLVRTK302 RDWLVKQRGW312 DGFVEFFHV
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .19H or .19H2 or .19H3 or :319H;style chemicals stick;color identity;select .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[5-[1,1,2,2-Tetrakis(Fluoranyl)ethyl]-1~{h}-Pyrazol-3-Yl]phenol | Ligand Info | |||||
| Structure Description | Mcl-1 complexed with small molecule inhibitor | PDB:5FC4 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [16] |
| PDB Sequence |
GDELYRQSLE
180 IISRYLREQA190 TAGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG230 MLRKLDIANE 240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT280 INQESCIAPL 290 AESITDVLVR300 TKRDWLVAQR310 GWDGFVEFFH320
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WK or .5WK2 or .5WK3 or :35WK;style chemicals stick;color identity;select .A:215 or .A:216 or .A:220 or .A:261 or .A:262 or .A:263 or .A:265 or .A:266 or .A:318 or .A:319 or .A:320; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: 6-Chloranyl-~{n}-Methylsulfonyl-3-(3-Naphthalen-1-Yloxypropyl)-1~{h}-Indole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Mcl-1 complexed with small molecule inhibitor | PDB:5FC4 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [16] |
| PDB Sequence |
GDELYRQSLE
180 IISRYLREQA190 TAGATSRKAL210 ETLRRVGDGV220 QRNHETAFQG230 MLRKLDIANE 240 DDVKSLSRVM250 IHVFSDGVTN260 WGRIVTLISF270 GAFVAKHLKT280 INQESCIAPL 290 AESITDVLVR300 TKRDWLVAQR310 GWDGFVEFFH320
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WL or .5WL2 or .5WL3 or :35WL;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:234 or .A:235 or .A:245 or .A:246 or .A:248 or .A:249 or .A:250 or .A:252 or .A:253 or .A:256 or .A:262 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS224
4.196
ALA227
3.297
PHE228
3.488
MET231
3.305
LYS234
3.805
LEU235
3.659
SER245
4.967
LEU246
4.277
ARG248
3.748
VAL249
3.499
MET250
3.646
|
|||||
| Ligand Name: 7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid | Ligand Info | |||||
| Structure Description | MCL1 in complex with an indole acid ligand | PDB:6FS1 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [2] |
| PDB Sequence |
DDLYRQSLEI
181 ISRYLREQAT191 GSKDSKPLGE201 AGAAGRRALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .E4Q or .E4Q2 or .E4Q3 or :3E4Q;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[2-(1h-Imidazol-1-Yl)-4-Methylpyridin-3-Yl]-3-[3-(Naphthalen-1-Yloxy)propyl]-1-[2-Oxo-2-(Piperazin-1-Yl)ethyl]-1h-Indole-2-Carboxylic Acid | Ligand Info | |||||
| Structure Description | STRUCTURE OF MCL1 BOUND TO BRD inhibitor ligand 1 AT 1.7A | PDB:4WMR | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
SELYRQSLEI
181 ISRYLREQAT191 GAKDTKPMGR201 SGATSRKALE211 TLRRVGDGVQ221 RNHETAFQGM 231 LRKLDIKNED241 DVKSLSRVMI251 HVFSDGVTNW261 GRIVTLISFG271 AFVAKHLKTI 281 NQESCIEPLA291 ESITDVLVRT301 KRDWLVKQRG311 WDGFVEFFHV321 |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .865 or .8652 or .8653 or :3865;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:274 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 5-[(2-Phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid | Ligand Info | |||||
| Structure Description | Mcl-1 bound to compound 17 | PDB:6U64 | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [23] |
| PDB Sequence |
DELYRQSLEI
181 ISRYLREQAT191 GAKDTGATSR207 KALETLRRVG217 DGVQRNHETA227 FQGMLRKLDI 237 KNEDDVKSLS247 RVMIHVFSDG257 VTNWGRIVTL267 ISFGAFVAKH277 LKTINQESCI 287 EPLAESITDV297 LVRTKRDWLV307 KQRGWDGFVE317 FFH
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q0G or .Q0G2 or .Q0G3 or :3Q0G;style chemicals stick;color identity;select .A:223 or .A:224 or .A:225 or .A:226 or .A:227 or .A:228 or .A:230 or .A:231 or .A:234 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:256 or .A:257 or .A:258 or .A:260 or .A:262 or .A:263 or .A:266 or .A:267 or .A:270; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASN223
3.969
HIS224
1.819
GLU225
4.401
THR226
3.020
ALA227
2.946
PHE228
4.309
GLY230
4.212
MET231
2.969
LYS234
3.347
LEU235
2.863
LEU246
4.017
VAL249
3.099
|
|||||
| Ligand Name: 3-[3-(4-Chloranyl-3,5-Dimethyl-Phenoxy)propyl]-~{n}-(Phenylsulfonyl)-1~{h}-Indole-2-Carboxamide | Ligand Info | |||||
| Structure Description | Mcl-1 complexed with small molecule inhibitor | PDB:5FDO | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [16] |
| PDB Sequence |
GDELYRQSLE
180 IISRYLREQA190 TGAKGATSRK208 ALETLRRVGD218 GVQRNHETAF228 QGMLRKLDIK 238 NEDDVKSLSR248 VMIHVFSDGV258 TNWGRIVTLI268 SFGAFVAKHL278 KTINQESCIE 288 PLAESITDVL298 VRTKRDWLVK308 QRGWDGFVEF318 FH
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5X2 or .5X22 or .5X23 or :35X2;style chemicals stick;color identity;select .A:224 or .A:227 or .A:228 or .A:231 or .A:235 or .A:246 or .A:249 or .A:250 or .A:253 or .A:254 or .A:260 or .A:262 or .A:263 or .A:266 or .A:267 or .A:270 or .A:271 or .A:290 or .A:294; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Inhibitor peptides against Mcl-1 containing non-natural amino acids show potent apoptotic response. | ||||
| REF 2 | Discovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia. Nat Commun. 2018 Dec 17;9(1):5341. | ||||
| REF 3 | A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1. PLoS One. 2015 Apr 24;10(4):e0125010. | ||||
| REF 4 | Single Diastereomer of a Macrolactam Core Binds Specifically to Myeloid Cell Leukemia 1 (MCL1). ACS Med Chem Lett. 2014 Nov 11;5(12):1308-12. | ||||
| REF 5 | The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models. Nature. 2016 Oct 27;538(7626):477-482. | ||||
| REF 6 | Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1. ACS Omega. 2019 May 23;4(5):8892-8906. | ||||
| REF 7 | The Effect of Core Replacement on S64315, a Selective MCL-1 Inhibitor, and Its Analogues. ACS Omega. 2021 Aug 18;6(34):22073-22102. | ||||
| REF 8 | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity. J Med Chem. 2019 Aug 8;62(15):6913-6924. | ||||
| REF 9 | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor. J Med Chem. 2020 Nov 25;63(22):13762-13795. | ||||
| REF 10 | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies. Cancer Discov. 2018 Dec;8(12):1582-1597. | ||||
| REF 11 | Fragment-based discovery of potent inhibitors of the anti-apoptotic MCL-1 protein. Bioorg Med Chem Lett. 2014 Mar 15;24(6):1484-8. | ||||
| REF 12 | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1. Acta Crystallogr D Struct Biol. 2019 Nov 1;75(Pt 11):1003-1014. | ||||
| REF 13 | Discovery of potent Mcl-1/Bcl-xL dual inhibitors by using a hybridization strategy based on structural analysis of target proteins. J Med Chem. 2013 Dec 12;56(23):9635-45. | ||||
| REF 14 | Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer. J Med Chem. 2019 Apr 25;62(8):3971-3988. | ||||
| REF 15 | Discovery and biological characterization of potent myeloid cell leukemia-1 inhibitors. FEBS Lett. 2017 Jan;591(1):240-251. | ||||
| REF 16 | Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods. J Med Chem. 2016 Mar 10;59(5):2054-66. | ||||
| REF 17 | Optimization of Potent and Selective Tricyclic Indole Diazepinone Myeloid Cell Leukemia-1 Inhibitors Using Structure-Based Design. J Med Chem. 2018 Mar 22;61(6):2410-2421. | ||||
| REF 18 | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an Alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J Med Chem. 2019 Nov 27;62(22):10258-10271. | ||||
| REF 19 | Discovery of novel biaryl sulfonamide based Mcl-1 inhibitors. Bioorg Med Chem Lett. 2019 Aug 15;29(16):2375-2382. | ||||
| REF 20 | Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity. J Med Chem. 2015 Mar 12;58(5):2180-94. | ||||
| REF 21 | Discovery of tricyclic indoles that potently inhibit Mcl-1 using fragment-based methods and structure-based design. J Med Chem. 2015 May 14;58(9):3794-805. | ||||
| REF 22 | Conformational Restriction Toward the Discovery of Macrocyclic MCL1 Inhibitors that Display Efficacy in Mouse Xenograft Models | ||||
| REF 23 | Discovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins. J Med Chem. 2020 Mar 12;63(5):2489-2510. | ||||
| REF 24 | Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design. J Med Chem. 2013 Jan 10;56(1):15-30. | ||||
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