Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T79031 | Target Info | |||
| Target Name | Beta-secretase 1 (BACE1) | ||||
| Synonyms | Membrane-associated aspartic protease 2; Memapsin-2; KIAA1149; Beta-site amyloid precursor protein cleaving enzyme 1; Beta-site APP cleaving enzyme 1; BACE; Aspartyl protease 2; Asp 2; ASP2 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | BACE1 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Urea | Ligand Info | |||||
| Structure Description | Crystal structure of bace1 with novel inhibitor | PDB:4FGX | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGAW124 AGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 ASVGGSMIIG225 GIDHSLYTGS235 LWYTPIRREW245 YYEVIIVRVE255 INGQDLKMDC 265 KEYNYDKSIV275 DSGTTNLRLP285 KKVFEAAVKS295 IKAASSTEKF305 PDGFWLGEQL 315 VCWQAGTTPW325 NIFPVISLYL335 MGEVTNQSFR345 ITILPQQYLR355 PVESQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYNI
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: JNJ-54861911 | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide | PDB:7DCZ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVATSQ 316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR 366 TAAVEGPFVT376 LDMEDCGYN
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GLY11
3.600
GLN12
3.497
GLY13
3.199
TYR14
4.031
LEU30
3.441
ASP32
2.893
GLY34
3.564
SER35
3.940
TYR71
3.086
PHE108
3.430
ILE110
3.819
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| Ligand Name: Verubecestat | Ligand Info | |||||
| Structure Description | BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide | PDB:5HU1 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [3] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GAGFPLNQSE226 VLASVGGSMI236 IGGIDHSLYT246 GSLWYTPIRR256 EWYYEVIIVR 266 VEINGQDLKM276 DCKEYNYDKS286 IVDSGTTNLR296 LPKKVFEAAV306 KSIKAASSTE 316 KFPDGFWLGE326 QLVCWQAGTT336 PWNIFPVISL346 YLMGEVTNQS356 FRITILPQQY 366 LRPVEDSQDD379 CYKFAISQSS389 TGTVMGAVIM399 EGFYVVFDRA409 RKRIGFAVSA 419 CHVHDEFRTA429 AVEGPFVTLD439 MEDCGYNI
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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 .66F or .66F2 or .66F3 or :366F;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:134 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS70
4.102
SER71
2.847
GLY72
3.731
GLN73
3.463
GLY74
3.237
TYR75
4.902
LEU91
3.478
ASP93
2.650
GLY95
3.783
SER96
3.740
TYR132
3.250
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: LY2886721 | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE with amino thiazine inhibitor LY2886721 | PDB:4X7I | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | No | [4] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAGFPLNQSE165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR 205 VEINGQDLKM215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE 255 KFPDGFWLGE265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY 305 LRPVEDVATS315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA 355 VSACHVHDEF365 RTAAVEGPFV375 TLDMDCGYN
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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 .3YS or .3YS2 or .3YS3 or :33YS;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS9
4.131
SER10
2.796
GLY11
3.746
GLN12
3.372
GLY13
3.125
TYR14
4.929
LEU30
3.412
ASP32
2.708
GLY34
3.724
SER35
3.407
TYR71
3.099
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| Ligand Name: LY2811376 | Ligand Info | |||||
| Structure Description | Crystal structure of BACE with amino thiazine inhibitor LY2811376 | PDB:4YBI | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [5] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVASQD317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS 357 ACHVHDEFRT367 AAVEGPFVTL377 DMEDCGYN
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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 .4B2 or .4B22 or .4B23 or :34B2;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: AZD-3839 | Ligand Info | |||||
| Structure Description | Preclinical characterization of AZD3839, a novel clinical candidate BACE1 inhibitor for the treatment of Alzheimer Disease | PDB:4B05 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [6] |
| PDB Sequence |
KGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVKSIKA250 ASSTEKFPDG260 FWLGEQLVCW 270 QAGTTPWNIF280 PVISLYLMGE290 VTNQSFRITI300 LPQQYLRPVE310 DVATSQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH362 DEFRTAAVEG 372 PFVTLMEDCG383 Y
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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 .32D or .32D2 or .32D3 or :332D;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:37 or .A:39 or .A:69 or .A:71 or .A:73 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:120 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY11
3.629
GLN12
3.519
GLY13
3.490
LEU30
3.625
ASP32
2.577
GLY34
3.651
SER35
2.819
SER36
4.375
ASN37
3.485
ALA39
3.975
VAL69
4.113
TYR71
3.642
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| Ligand Name: AZ-4217 | Ligand Info | |||||
| Structure Description | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41) | PDB:4B00 | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | Yes | [7] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDVATSQDDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTLDM379 EDCGY
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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 .I6X or .I6X2 or .I6X3 or :3I6X;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:39 or .A:69 or .A:71 or .A:73 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS9
4.619
SER10
3.246
GLY11
3.711
GLN12
3.649
GLY13
3.494
TYR14
4.588
LEU30
3.833
ASP32
2.637
GLY34
3.808
SER35
3.611
ASN37
4.443
ALA39
4.547
VAL69
3.864
TYR71
3.640
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| Ligand Name: PMID22911925C2 | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 | PDB:4DI2 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [8] |
| PDB Sequence |
KKGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
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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 .0K9 or .0K92 or .0K93 or :30K9;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY11
3.169
GLN12
3.376
GLY13
3.325
LEU30
3.688
ASP32
2.599
GLY34
2.981
SER35
3.633
VAL69
3.671
PRO70
3.498
TYR71
3.302
THR72
3.147
GLN73
4.670
PHE108
3.721
ILE110
3.486
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| Ligand Name: RG7129 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | PDB:3ZMG | ||||
| Method | X-ray diffraction | Resolution | 1.74 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GAGFPLASVG232 GSMIIGGIDH242 SLYTGSLWYT252 PIRREWYYEV262 IIVRVEINGQ 272 DLKMDCKEYN282 YDKSIVDSGT292 TNLRLPKKVF302 EAAVASIKAA312 SSTEKFPDGF 322 WLGEQLVCWQ332 AGTTPWNIFP342 VISLYLMGEV352 TNQSFRITIL362 PQQYLRPVED 372 VATSQDDCYK382 FAISQSSTGT392 VMGAVIMEGF402 YVVFDRARKR412 IGFAVSACHV 422 HDEFRTAAVE432 GPFVTLDMED442 CGYNI
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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 .6Z0 or .6Z02 or .6Z03 or :36Z0;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY72
3.673
GLN73
3.725
GLY74
3.244
TYR75
3.766
LEU91
3.513
ASP93
2.663
GLY95
3.756
SER96
4.150
TYR132
3.095
PHE169
3.314
ILE171
3.773
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| Ligand Name: Oxazine 89 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | PDB:4J1F | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [9] |
| PDB Sequence |
RGSFVEMVDN
66 LRGKSGQGYY76 VEMTVGSPPQ86 TLNILVDTGS96 SNFAVGAAPH106 PFLHRYYQRQ 116 LSSTYRDLRK126 GVYVPYTQGK136 WEGELGTDLV146 SIPHGPNVTV156 RANIAAITES 166 DKFFINGSNW176 EGILGLAYAE186 IARPDDSLEP196 FFDSLVKQTH206 VPNLFSLQLC 216 GASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV267 EINGQDLKMD 277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVA307 SIKAASSTEK317 FPDGFWLGEQ 327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL367 RPVETSQDDC 380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC420 HVHDEFRTAA 430 VEGPFVTLDM440 EDCGYN
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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 .1HL or .1HL2 or .1HL3 or :31HL;style chemicals stick;color identity;select .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:133 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:368 or .A:396 or .A:400; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY72
3.786
GLN73
3.462
GLY74
3.101
TYR75
3.928
LEU91
3.496
ASP93
2.586
GLY95
3.728
SER96
3.988
TYR132
3.255
THR133
4.304
PHE169
3.227
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| Ligand Name: PMID23981898C11d | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Beta Secretase in Complex with compound 11d | PDB:4LXK | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [10] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGS 169 VGGSMIIGGI179 DHSLYTGSLW189 YTPIRREWYY199 EVIIVRVEIN209 GQDLKMDCKE 219 YNYDKSIVDS229 GTTNLRLPKK239 VFEAAVKSIK249 AASSTEKFPD259 GFWLGEQLVC 269 WQAGTTPWNI279 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 EDVATSQDDC 319 YKFAISQSST329 GTVMGAVIME339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA 369 VEGPFVTLDM379 EDCGYN
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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 .1YT or .1YT2 or .1YT3 or :31YT;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY11
3.586
GLN12
2.777
GLY13
3.174
LEU30
3.475
ASP32
2.643
GLY34
3.116
SER35
3.598
VAL69
3.514
PRO70
3.368
TYR71
3.257
THR72
2.770
GLN73
3.256
GLY74
3.626
LYS75
4.764
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|||||
| Ligand Name: L-lactic acid | Ligand Info | |||||
| Structure Description | Crystal structure of bace1 with novel inhibitor | PDB:4FGX | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGAW124 AGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 ASVGGSMIIG225 GIDHSLYTGS235 LWYTPIRREW245 YYEVIIVRVE255 INGQDLKMDC 265 KEYNYDKSIV275 DSGTTNLRLP285 KKVFEAAVKS295 IKAASSTEKF305 PDGFWLGEQL 315 VCWQAGTTPW325 NIFPVISLYL335 MGEVTNQSFR345 ITILPQQYLR355 PVESQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYNI
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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 .2OP or .2OP2 or .2OP3 or :32OP;style chemicals stick;color identity;select .A:59 or .A:60 or .A:280; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: PMID21907142CJ | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-chloropyridine-2-carboxamide | PDB:6JSG | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
RGSFVEMVDN
29 LRGKSGQGYY39 VEMTVGSPPQ49 TLNILVDTGS59 SNFAVGAAPH69 PFLHRYYQRQ 79 LSSTYRDLRK89 GVYVPYTQGK99 WEGELGTDLV109 SIPHGPNVTV119 RANIAAITES 129 DKFFINGSNW139 EGILGLAYAE149 IARPDDSLEP159 FFDSLVKQTH169 VPNLFSLQLC 179 GAASVGGSMI199 IGGIDHSLYT209 GSLWYTPIRR219 EWYYEVIIVR229 VEINGQDLKM 239 DCKEYNYDKS249 IVDSGTTNLR259 LPKKVFEAAV269 KSIKAASSTE279 KFPDGFWLGE 289 QLVCWQAGTT299 PWNIFPVISL309 YLMGEVTNQS319 FRITILPQQY329 LRPVEDVATS 339 QDDCYKFAIS349 QSSTGTVMGA359 VIMEGFYVVF369 DRARKRIGFA379 VSACHVHDEF 389 RTAAVEGPFV399 TLDMEDCGYN409 I
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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 .C6U or .C6U2 or .C6U3 or :3C6U;style chemicals stick;color identity;select .A:35 or .A:36 or .A:37 or .A:38 or .A:54 or .A:56 or .A:58 or .A:59 or .A:95 or .A:132 or .A:134 or .A:139 or .A:142 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:331 or .A:359; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5,5-Diphenyl-2-iminohydantoin | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one | PDB:4DJU | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [12] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
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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 .0KK or .0KK2 or .0KK3 or :30KK;style chemicals stick;color identity;select .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:132 or .A:137 or .A:168 or .A:169 or .A:176 or .A:179 or .A:289 or .A:291 or .A:292; 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-(2-aminoethyl)-2-cyclohexylphenol | Ligand Info | |||||
| Structure Description | BACE-1 complexed with compound 4 | PDB:3BUH | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [13] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GSVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVAS247 IKAASSTEFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VDCYKFAISQ 326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR366 TAAVEGPFVT 376 LDMEDCGYNI386
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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 .AED or .AED2 or .AED3 or :3AED;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:230 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Tyramine | Ligand Info | |||||
| Structure Description | BACE-1 complexed with compound 1 | PDB:3BRA | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [13] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GSVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVAS247 IKAASSTEFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VDCYKFAISQ 326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR366 TAAVEGPFVT 376 LDMEDCGYNI386
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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 .AEF or .AEF2 or .AEF3 or :3AEF;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:230; 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-(2-aminoethyl)-2-ethylphenol | Ligand Info | |||||
| Structure Description | BACE-1 complexed with compound 3 | PDB:3BUG | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [13] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGSV 170 GGSMIIGGID180 HSLYTGSLWY190 TPIRREWYYE200 VIIVRVEING210 QDLKMDCKEY 220 NYDKSIVDSG230 TTNLRLPKKV240 FEAAVASIKA250 ASSTEFPDGF261 WLGEQLVCWP 276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVDCYKFAI324 SQSSTGTVMG 334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHRTAA369 VEGPFVTLDM379 EDCGYNI |
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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 .AEH or .AEH2 or .AEH3 or :3AEH;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:35 or .A:71 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:230; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of the human BACE1 catalytic domain in complex with N-(1-benzyl-piperidin-4-yl)-4-mercapto-butyramide | PDB:2ZJH | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [14] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 FPVISLYLMG289 EVTNQSFRIT299 ILPQQYLRPV309 YKFAISQSST329 GTCMGAVIME 339 GFYVVFDRAR349 KRIGFAVSAC359 HVHDEFRTAA369 VEGPFVTLDM379 EDCGYN |
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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 .F1H or .F1H2 or .F1H3 or :3F1H;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; 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-FLUOROBENZYL)PIPERIDINE | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with 4-(4-fluorobenzyl)piperidine | PDB:2OHN | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [15] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
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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 .4FP or .4FP2 or .4FP3 or :34FP;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; 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-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 3 | PDB:2OHP | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [16] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
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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 .6IP or .6IP2 or .6IP3 or :36IP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:33 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 6a | PDB:2OHR | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [16] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
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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 .8IP or .8IP2 or .8IP3 or :38IP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:33 or .A:34 or .A:35 or .A:71 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N~3~benzylpyridine-2,3-diamine | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with N~3~-benzylpyridine-2,3-diamine | PDB:2OHM | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | Yes | [15] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
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|||||
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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 .8AP or .8AP2 or .8AP3 or :38AP;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: PMID23412139C16 | Ligand Info | |||||
| Structure Description | Structure of BACE in complex with (S)-4-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-1,4-dimethyl-6-oxotetrahydropyrimidin-2(1H)-iminium | PDB:4FRS | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [17] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDSQDDC380 YKFAISQSST390 GTVMGAVIME400 GFYVVFDRAR410 KRIGFAVSAC 420 HVHDEFRTAA430 VEGPFVTLDM440 EDCGYN
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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 .0V6 or .0V62 or .0V63 or :30V6;style chemicals stick;color identity;select .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:91 or .A:93 or .A:95 or .A:96 or .A:132 or .A:134 or .A:135 or .A:169 or .A:171 or .A:176 or .A:179 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:396; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS70
4.629
SER71
3.182
GLY72
4.100
GLN73
3.374
GLY74
3.393
TYR75
4.751
LEU91
3.737
ASP93
2.634
GLY95
3.722
SER96
3.882
TYR132
3.422
GLN134
3.339
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|||||
| Ligand Name: GRL-7234 | Ligand Info | |||||
| Structure Description | Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 | PDB:2P4J | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [18] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
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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 .23I or .23I2 or .23I3 or :323I;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:325 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.835
GLN12
3.406
GLY13
3.044
TYR14
3.776
LEU30
3.343
ASP32
2.399
GLY34
3.243
SER35
3.776
VAL69
4.113
PRO70
2.713
TYR71
3.104
THR72
3.010
GLN73
2.987
PHE108
3.759
ILE110
3.539
TRP115
4.045
|
|||||
| Ligand Name: MMI-175 | Ligand Info | |||||
| Structure Description | Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2 (beta-secretase). | PDB:1XS7 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [19] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
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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 .MMI or .MMI2 or .MMI3 or :3MMI;style chemicals stick;color identity;select .D:11 or .D:30 or .D:32 or .D:34 or .D:35 or .D:36 or .D:69 or .D:70 or .D:71 or .D:72 or .D:73 or .D:74 or .D:107 or .D:108 or .D:110 or .D:115 or .D:126 or .D:128 or .D:198 or .D:228 or .D:230 or .D:231 or .D:232 or .D:233 or .D:235 or .D:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
4.621
LEU30
4.249
ASP32
3.671
GLY34
3.631
SER35
3.547
SER36
4.792
VAL69
4.618
PRO70
4.064
TYR71
3.107
THR72
2.983
GLN73
2.499
GLY74
4.924
LYS107
4.840
|
|||||
| Ligand Name: CID 132068789 | Ligand Info | |||||
| Structure Description | BACE1 compound 28 | PDB:6EJ2 | ||||
| Method | X-ray diffraction | Resolution | 1.46 Å | Mutation | No | [20] |
| PDB Sequence |
AGSFVEMVDN
414 LRGKSGQGYY424 VEMTVGSPPQ434 TLNILVDTGS444 SNFAVGAAPH454 PFLHRYYQRQ 464 LSSTYRDLRK474 GVYVPYTQGK484 WEGELGTDLV494 SIPHGPNVTV504 RANIAAITES 514 DKFFINGSNW524 EGILGLAYAE534 IARPDDSLEP544 FFDSLVKQTH554 VPNLFSLQLC 564 GAASVGGSMI584 IGGIDHSLYT594 GSLWYTPIRR604 EWYYEVIIVR614 VEINGQDLKM 624 DCKEYNYDKS634 IVDSGTTNLR644 LPKKVFEAAV654 KSIKAASSTE664 KFPDGFWLGE 674 QLVCWQAGTT684 PWNIFPVISL694 YLMGEVTNQS704 FRITILPQQY714 LRPVEDVATD 726 DCYKFAISQS736 STGTVMGAVI746 MEGFYVVFDR756 ARKRIGFAVS766 ACHVHDEFRT 776 AAVEGPFVTD786 LMEDCGY
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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 .B7E or .B7E2 or .B7E3 or :3B7E;style chemicals stick;color identity;select .A:420 or .A:421 or .A:422 or .A:439 or .A:441 or .A:443 or .A:444 or .A:446 or .A:478 or .A:479 or .A:480 or .A:485 or .A:517 or .A:519 or .A:524 or .A:527 or .A:537 or .A:637 or .A:639 or .A:640 or .A:641; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY420
3.540
GLN421
3.453
GLY422
3.448
LEU439
3.527
ASP441
2.732
GLY443
3.834
SER444
3.033
ASN446
3.523
VAL478
3.623
PRO479
4.875
TYR480
3.059
|
|||||
| Ligand Name: N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH743641 | PDB:3LPJ | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [21] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z75 or .Z752 or .Z753 or :3Z75;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:259 or .A:287 or .A:289 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.148
GLY72
3.384
GLN73
3.949
GLY74
4.108
LEU91
3.573
ASP93
2.638
GLY95
2.897
SER96
3.439
VAL130
4.432
PRO131
3.877
TYR132
3.458
THR133
2.837
GLN134
3.019
GLY135
3.660
LYS136
4.658
|
|||||
| Ligand Name: N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH747123 | PDB:3LPK | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | No | [21] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z76 or .Z762 or .Z763 or :3Z76;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
3.667
GLY72
3.514
GLN73
4.238
GLY74
3.921
LEU91
3.688
ASP93
2.583
GLY95
2.985
SER96
3.444
VAL130
3.362
PRO131
3.615
TYR132
3.016
THR133
2.785
GLN134
3.258
GLY135
3.163
LYS136
4.535
LYS168
4.068
|
|||||
| Ligand Name: (2R,4S,6S)-4-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine | Ligand Info | |||||
| Structure Description | Compound 10 | PDB:5ENM | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [22] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGSV 218 GGSMIIGGID228 HSLYTGSLWY238 TPIRREWYYE248 VIIVRVEING258 QDLKMDCKEY 268 NYDKSIVDSG278 TTNLRLPKKV288 FEAAVKSIKA298 ASSTEKFPDG308 FWLGEQLVCN 326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP356 VDCYKFAISQ374 SSTGTVMGAV 384 IMEGFYVVFD394 RARKRIGFAV404 SACHVHDEFR414 TAAVEGPFVT424 LDMEDCGYN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5QU or .5QU2 or .5QU3 or :35QU;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4~{s},6~{s})-4-[2,4-Bis(Fluoranyl)phenyl]-4-Methyl-6-Pyrimidin-5-Yl-5,6-Dihydro-1,3-Thiazin-2-Amine | Ligand Info | |||||
| Structure Description | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine (compound 12) bound to BACE1 | PDB:5KQF | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | No | [23] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGVG 219 GSMIIGGIDH229 SLYTGSLWYT239 PIRREWYYEV249 IIVRVEINGQ259 DLKMDCKEYN 269 YDKSIVDSGT279 TNLRLPKKVF289 EAAVKSIKAA299 SSTEKFPDGF309 WLGEQLVCNI 327 FPVISLYLMG337 EVTNQSFRIT347 ILPQQYLRPV357 DCYKFAISQS375 STGTVMGAVI 385 MEGFYVVFDR395 ARKRIGFAVS405 ACHVHDEFRT415 AAVEGPFVTL425 DMEDCGYN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WD or .6WD2 or .6WD3 or :36WD;style chemicals stick;color identity;select .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:278 or .A:279; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~1~-Butyl-5-Cyano-N~3~-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-N~1~-Methyl-1h-Indole-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide | PDB:3OHH | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [24] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGAG 206 FPLNQSEVLA216 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI 256 NGQDLKMDCK266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP 306 DGFWLGEQLV316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP 356 VEDVATSQDD366 CYKFAISQSS376 TGTVMGAVIM386 EGFYVVFDRA396 RKRIGFAVSA 406 CHVHDEFRTA416 AVEGPFVTLD426 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3HH or .3HH2 or .3HH3 or :33HH;style chemicals stick;color identity;select .A:58 or .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:155 or .A:156 or .A:158 or .A:163 or .A:166 or .A:174 or .A:246 or .A:274 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:283 or .A:376 or .A:383; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER58
3.611
GLY59
3.380
GLN60
3.716
GLY61
3.745
LEU78
3.655
ASP80
2.654
GLY82
2.983
SER83
3.455
VAL117
3.648
PRO118
3.418
TYR119
3.573
THR120
3.341
GLN121
3.554
GLY122
3.562
LYS123
4.625
LYS155
3.648
|
|||||
| Ligand Name: N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | Ligand Info | |||||
| Structure Description | Structure of BACE Bound to SCH745132 | PDB:3LPI | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [21] |
| PDB Sequence |
GSFVEMVDNL
67 RGKSGQGYYV77 EMTVGSPPQT87 LNILVDTGSS97 NFAVGAAPHP107 FLHRYYQRQL 117 SSTYRDLRKG127 VYVPYTQGKW137 EGELGTDLVS147 IPHGPNVTVR157 ANIAAITESD 167 KFFINGSNWE177 GILGLAYAEI187 ARPDDSLEPF197 FDSLVKQTHV207 PNLFSLQLCG 217 AGFPLNQSEV227 LASVGGSMII237 GGIDHSLYTG247 SLWYTPIRRE257 WYYEVIIVRV 267 EINGQDLKMD277 CKEYNYDKSI287 VDSGTTNLRL297 PKKVFEAAVK307 SIKAASSTEK 317 FPDGFWLGEQ327 LVCWQAGTTP337 WNIFPVISLY347 LMGEVTNQSF357 RITILPQQYL 367 RPVEDVATSQ377 DDCYKFAISQ387 SSTGTVMGAV397 IMEGFYVVFD407 RARKRIGFAV 417 SACHVHDEFR427 TAAVEGPFVT437 LDMEDCGYNI447
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Z74 or .Z742 or .Z743 or :3Z74;style chemicals stick;color identity;select .A:71 or .A:72 or .A:73 or .A:74 or .A:91 or .A:93 or .A:95 or .A:96 or .A:130 or .A:131 or .A:132 or .A:133 or .A:134 or .A:135 or .A:136 or .A:168 or .A:169 or .A:171 or .A:176 or .A:179 or .A:187 or .A:189 or .A:259 or .A:287 or .A:289 or .A:290 or .A:291 or .A:292 or .A:293 or .A:294 or .A:296; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER71
4.287
GLY72
3.327
GLN73
3.835
GLY74
3.927
LEU91
3.683
ASP93
2.590
GLY95
2.884
SER96
3.456
VAL130
4.134
PRO131
3.744
TYR132
3.100
THR133
2.826
GLN134
3.407
GLY135
3.180
LYS136
4.692
LYS168
4.033
|
|||||
| Ligand Name: N~3~-{(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-N~1~,N~1~-Dibutyl-1h-Indole-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide | PDB:3OHF | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [24] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGAG 206 FPLNQSEVLA216 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI 256 NGQDLKMDCK266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP 306 DGFWLGEQLV316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP 356 VEDVATSQDD366 CYKFAISQSS376 TGTVMGAVIM386 EGFYVVFDRA396 RKRIGFAVSA 406 CHVHDEFRTA416 AVEGPFVTLD426 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3HF or .3HF2 or .3HF3 or :33HF;style chemicals stick;color identity;select .A:58 or .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:117 or .A:118 or .A:119 or .A:120 or .A:121 or .A:122 or .A:155 or .A:156 or .A:158 or .A:163 or .A:166 or .A:174 or .A:176 or .A:246 or .A:274 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:283; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER58
3.767
GLY59
3.649
GLN60
4.030
GLY61
3.563
LEU78
3.427
ASP80
2.621
GLY82
2.936
SER83
3.505
VAL117
3.537
PRO118
3.485
TYR119
3.559
THR120
3.410
GLN121
3.129
GLY122
4.946
LYS155
4.804
|
|||||
| Ligand Name: (4~{s},6~{s})-4-[2,4-Bis(Fluoranyl)-5-Pyrimidin-5-Yl-Phenyl]-6-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine | Ligand Info | |||||
| Structure Description | Compound 18 | PDB:5ENK | ||||
| Method | X-ray diffraction | Resolution | 2.11 Å | Mutation | No | [22] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGSV 218 GGSMIIGGID228 HSLYTGSLWY238 TPIRREWYYE248 VIIVRVEING258 QDLKMDCKEY 268 NYDKSIVDSG278 TTNLRLPKKV288 FEAAVKSIKA298 ASSTEKFPDG308 FWLGEQLVCN 326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP356 VDCYKFAISQ374 SSTGTVMGAV 384 IMEGFYVVFD394 RARKRIGFAV404 SACHVHDEFR414 TAAVEGPFVT424 LDMEDCGYN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5QV or .5QV2 or .5QV3 or :35QV;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4~{s},6~{s})-4-[2,4-Bis(Fluoranyl)phenyl]-6-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-4-Methyl-5,6-Dihydro-1,3-Thiazin-2-Amine | Ligand Info | |||||
| Structure Description | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine (compound 5) bound to BACE1 | PDB:5KR8 | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [23] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGSV 218 GGSMIIGGID228 HSLYTGSLWY238 TPIRREWYYE248 VIIVRVEING258 QDLKMDCKEY 268 NYDKSIVDSG278 TTNLRLPKKV288 FEAAVKSIKA298 ASSTEKFPDG308 FWLGEQLVCN 326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP356 VDCYKFAISQ374 SSTGTVMGAV 384 IMEGFYVVFD394 RARKRIGFAV404 SACHVHDEFR414 TAAVEGPFVT424 LDMEDCGYN |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6WE or .6WE2 or .6WE3 or :36WE;style chemicals stick;color identity;select .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:156 or .A:158 or .A:163 or .A:166 or .A:276 or .A:278 or .A:279; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (6r)-2-Amino-6-[2-(3'-Methoxybiphenyl-3-Yl)ethyl]-3,6-Dimethyl-5,6-Dihydropyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 27 | PDB:2VA7 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [25] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAG 171 GSMIIGGIDH181 SLYTGSLWYT191 PIRREWYYEV201 IIVRVEINGQ211 DLKMDCKEYN 221 YDKSIVDSGT231 TNLRLPKKVF241 EAAVKSIKAA251 SSTEKFPDGF261 WLGEQLVCWQ 271 AGTTPWNIFP281 VISLYLMGEV291 TNQSFRITIL301 PQQYLRPVED311 VATSQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C27 or .C272 or .C273 or :3C27;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.277
SER10
3.376
GLY11
3.195
GLN12
3.699
GLY13
3.356
TYR14
4.572
LEU30
3.765
ASP32
2.602
GLY34
3.639
SER35
3.766
TYR71
3.323
|
|||||
| Ligand Name: Benzyl [(1s)-2-({(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}amino)-2-Oxo-1-{[(1-Propylbutyl)sulfonyl]methyl}ethyl]carbamate | Ligand Info | |||||
| Structure Description | Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor | PDB:2HIZ | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [26] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VQDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LIJ or .LIJ2 or .LIJ3 or :3LIJ;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.835
GLN12
3.888
GLY13
3.820
LEU30
3.422
ASP32
2.604
GLY34
2.831
SER35
3.492
SER36
4.518
VAL69
4.502
PRO70
3.370
TYR71
3.594
THR72
3.252
GLN73
3.436
LYS107
4.772
|
|||||
| Ligand Name: N~3~-{(1S,2R)-1-(3,5-Difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dipropylbenzene-1,3,5-tricarboxamide | Ligand Info | |||||
| Structure Description | Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 | PDB:2P83 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [27] |
| PDB Sequence |
SFVEMVDNLR
7 GKSGQGYYVE17 MTVGSPPQTL27 NILVDTGSSN37 FAVGAAPHPF47 LHRYYQRQLS 57 STYRDLRKGV67 YVPYTQGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VQDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MR0 or .MR02 or .MR03 or :3MR0;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.531
GLN12
3.640
GLY13
3.667
LEU30
3.705
ASP32
2.658
GLY34
2.670
SER35
3.356
SER36
4.693
VAL69
4.548
PRO70
3.353
TYR71
3.452
THR72
3.222
GLN73
3.152
GLY74
3.285
LYS75
4.463
|
|||||
| Ligand Name: (2s)-2-[(3r)-3-(Acetylamino)-3-(2-Methylpropyl)-2-Oxopyrrolidin-1-Yl]-N-{(1r,2s)-3-(3,5-Difluorophenyl)-1-Hydroxy-1-[(2r,4r)-4-Propoxypyrrolidin-2-Yl]propan-2-Yl}-4-Phenylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide | PDB:3R2F | ||||
| Method | X-ray diffraction | Resolution | 2.53 Å | Mutation | No | [28] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAG 158 FPLNQSEVLA168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI 208 NGQDLKMDCK218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP 258 DGFWLGEQLV268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP 308 VEDVATSQDD318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA 358 CHVHDEFRTA368 AVEGPFVTLD378 MEDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PB0 or .PB02 or .PB03 or :3PB0;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
4.285
GLY11
3.561
GLN12
3.700
GLY13
3.916
LEU30
3.597
ASP32
2.658
GLY34
2.874
SER35
3.699
VAL69
4.911
PRO70
3.787
TYR71
3.542
THR72
3.276
GLN73
2.914
GLY74
3.672
LYS75
4.805
|
|||||
| Ligand Name: N-[n-(4-Amino-3,5-Dichlorobenzyl)carbamimidoyl]-3-(4-Methoxyphenyl)-5-Methyl-1,2-Thiazole-4-Carboxamide | Ligand Info | |||||
| Structure Description | crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with N-(N-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4-methoxyphenyl)-5- methyl-4-isothiazolecarboxamide | PDB:4FSE | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [29] |
| PDB Sequence |
FVEMVDNLRG
56 KSGQGYYVEM66 TVGSPPQTLN76 ILVDTGSSNF86 AVGAAPHPFL96 HRYYQRQLSS 106 TYRDLRKGVY116 VPYTQGKWEG126 ELGTDLVSIP136 HGPNVTVRAN146 IAAITESDKF 156 FINGSNWEGI166 LGLAYAEIAR176 PDDSLEPFFD186 SLVKQTHVPN196 LFSLQLCGAG 206 FPLNQSEVLA216 SVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI 256 NGQDLKMDCK266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP 306 DGFWLGEQLV316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP 356 VEDVATSQDD366 CYKFAISQSS376 TGTVMGAVIM386 EGFYVVFDRA396 RKRIGFAVSA 406 CHVHDEFRTA416 AVEGPFVTLD426 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0VA or .0VA2 or .0VA3 or :30VA;style chemicals stick;color identity;select .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:122 or .A:123 or .A:155 or .A:156 or .A:158 or .A:163 or .A:166 or .A:246 or .A:272 or .A:274 or .A:276 or .A:278 or .A:279 or .A:283 or .A:377 or .A:380; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU78
3.630
ASP80
2.464
GLY82
3.717
SER83
4.657
TYR119
3.353
THR120
4.360
GLN121
3.404
GLY122
3.160
LYS123
3.946
LYS155
3.404
PHE156
3.118
ILE158
4.246
|
|||||
| Ligand Name: 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one | Ligand Info | |||||
| Structure Description | X-ray crystal structure of beta secretase complexed with compound 8c | PDB:2VA5 | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | Yes | [25] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VEDVATSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C8C or .C8C2 or .C8C3 or :3C8C;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2s)-2-[(3r)-3-(Acetylamino)-3-(2-Methylpropyl)-2-Oxopyrrolidin-1-Yl]-N-{(1r,2s)-3-(3,5-Difluorophenyl)-1-Hydroxy-1-[(3r)-1,2,3,4-Tetrahydroisoquinolin-3-Yl]propan-2-Yl}-4-Phenylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide | PDB:3SKG | ||||
| Method | X-ray diffraction | Resolution | 2.88 Å | Mutation | No | [30] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAG 158 FPLNQSEVLA168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI 208 NGQDLKMDCK218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP 258 DGFWLGEQLV268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP 308 VEDVATSQDD318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA 358 CHVHDEFRTA368 AVEGPFVTLD378 MEDCGY
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PB8 or .PB82 or .PB83 or :3PB8;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:224 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
3.897
GLY11
3.506
GLN12
3.607
GLY13
3.817
LEU30
3.619
ASP32
2.337
GLY34
3.100
SER35
3.739
PRO70
4.877
TYR71
3.234
THR72
3.447
GLN73
3.095
GLY74
3.986
LYS75
4.602
LYS107
4.436
|
|||||
| Ligand Name: (2s)-2-{(3s)-3-(Acetylamino)-3-[(2s)-Butan-2-Yl]-2-Oxopyrrolidin-1-Yl}-N-{(2s,3r)-3-Hydroxy-4-[(3-Methoxybenzyl)amino]-1-Phenylbutan-2-Yl}-4-Phenylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3S)-3-(acetylamino)-3-(butan-2-yl)-2-oxopyrrolidin-1-yl)-N-((2S,3R)-3-hydroxy-4-((3-methoxybenzyl)amino)-1-phenylbutan-2-yl)-4-phenylbutanamide | PDB:3SKF | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [30] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAG 158 FPLNQSEVLA168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI 208 NGQDLKMDCK218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP 258 DGFWLGEQLV268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP 308 VEDVATSQDD318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA 358 CHVHDEFRTA368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PB7 or .PB72 or .PB73 or :3PB7;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:37 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
4.254
GLY11
3.143
GLN12
3.587
GLY13
3.603
LEU30
3.398
ASP32
2.513
GLY34
2.912
SER35
3.702
SER36
4.877
ASN37
4.773
VAL69
3.816
PRO70
3.305
TYR71
3.564
THR72
3.159
GLN73
3.310
GLY74
4.615
LYS107
4.633
|
|||||
| Ligand Name: (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #6 | PDB:7MYI | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [31] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGFPLNQS164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV 204 RVEINGQDLK214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST 254 EKFPDGFWLG264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ 304 YLRPVEDVAT314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF 354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZQS or .ZQS2 or .ZQS3 or :3ZQS;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:73 or .A:76 or .A:108 or .A:115 or .A:118 or .A:126 or .A:128 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #32 | PDB:6UWP | ||||
| Method | X-ray diffraction | Resolution | 1.29 Å | Mutation | No | [32] |
| PDB Sequence |
PGRRGSFVEM
2 VDNLRGKSGQ12 GYYVEMTVGS22 PPQTLNILVD32 TGSSNFAVGA42 APHPFLHRYY 52 QRQLSSTYRD62 LRKGVYVPYT72 QGKWEGELGT82 DLVSIPHGPN92 VTVRANIAAI 102 TESDKFFING112 SNWEGILGLA122 YAEIARPDDS132 LEPFFDSLVK142 QTHVPNLFSL 152 QLCGAGFPLN162 QSEVLASVGG172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI 202 IVRVEINGQD212 LKMDCKEYNY222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS 252 STEKFPDGFW262 LGEQLVCWQA272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP 302 QQYLRPVEDV312 ATSQDDCYKF322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI 352 GFAVSACHVH362 DEFRTAAVEG372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QKA or .QKA2 or .QKA3 or :3QKA;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
3.521
GLY11
3.425
GLN12
3.437
GLY13
3.559
LEU30
3.449
ASP32
2.782
GLY34
3.828
SER35
3.550
ASN37
4.663
VAL69
3.577
TYR71
3.677
TRP76
3.378
|
|||||
| Ligand Name: (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #34 | PDB:6UWV | ||||
| Method | X-ray diffraction | Resolution | 1.47 Å | Mutation | No | [32] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGFPLNQS164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV 204 RVEINGQDLK214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST 254 EKFPDGFWLG264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ 304 YLRPVEDVAT314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF 354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QK7 or .QK72 or .QK73 or :3QK7;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.987
SER10
3.341
GLY11
3.666
GLN12
3.501
GLY13
3.442
LEU30
3.557
ASP32
2.786
GLY34
3.881
SER35
3.372
ASN37
4.688
VAL69
3.457
TYR71
3.638
TRP76
4.856
|
|||||
| Ligand Name: N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | Ligand Info | |||||
| Structure Description | BACE crystal structure with hydroxy pyrrolidine inhibitor | PDB:6BFE | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [33] |
| PDB Sequence |
PGRRGSFVEM
2 VDNLRGKSGQ12 GYYVEMTVGS22 PPQTLNILVD32 TGSSNFAVGA42 APHPFLHRYY 52 QRQLSSTYRD62 LRKGVYVPYT72 QGKWEGELGT82 DLVSIPHGPN92 VTVRANIAAI 102 TESDKFFING112 SNWEGILGLA122 YAEIARPDDS132 LEPFFDSLVK142 QTHVPNLFSL 152 QLCGAGFPLN162 QSEVLASVGG172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI 202 IVRVEINGQD212 LKMDCKEYNY222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS 252 STEKFPDGFW262 LGEQLVCWQA272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP 302 QQYLRPVEDV312 ATSQDDCYKF322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI 352 GFAVSACHVH362 DEFRTAAVEG372 PFVTLDMEDC382 GYN
|
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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 .DJV or .DJV2 or .DJV3 or :3DJV;style chemicals stick;color identity;select .A:12 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:37 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:126 or .A:127 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN12
4.737
LEU30
2.968
ASP32
2.291
GLY34
2.641
SER35
3.159
SER36
3.663
ASN37
4.744
VAL69
2.849
PRO70
2.379
TYR71
2.514
THR72
2.823
GLN73
2.697
GLY74
3.313
LYS75
4.454
LYS107
3.830
|
|||||
| Ligand Name: N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #3 | PDB:6UVP | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [32] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGFPLNQS164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV 204 RVEINGQDLK214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST 254 EKFPDGFWLG264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ 304 YLRPVEDVAT314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF 354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJM or .QJM2 or .QJM3 or :3QJM;style chemicals stick;color identity;select .A:362 or .A:363 or .A:364 or .A:365 or .A:366 or .A:367; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #3 | PDB:6UVP | ||||
| Method | X-ray diffraction | Resolution | 1.56 Å | Mutation | No | [32] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGFPLNQS164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV 204 RVEINGQDLK214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST 254 EKFPDGFWLG264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ 304 YLRPVEDVAT314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF 354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJJ or .QJJ2 or .QJJ3 or :3QJJ;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.036
SER10
2.509
GLY11
3.560
GLN12
3.489
GLY13
3.350
TYR14
4.949
LEU30
3.838
ASP32
2.722
GLY34
3.850
SER35
4.012
TYR71
3.594
|
|||||
| Ligand Name: 2-{[(2S)-butan-2-yl]amino}-N-{(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl}-6-(methylsulfonyl)pyridine-4-carboxamide | Ligand Info | |||||
| Structure Description | BACE crystal structure with hydroxy pyrrolidine inhibitor | PDB:6BFD | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [33] |
| PDB Sequence |
PGRRGSFVEM
2 VDNLRGKSGQ12 GYYVEMTVGS22 PPQTLNILVD32 TGSSNFAVGA42 APHPFLHRYY 52 QRQLSSTYRD62 LRKGVYVPYT72 QGKWEGELGT82 DLVSIPHGPN92 VTVRANIAAI 102 TESDKFFING112 SNWEGILGLA122 YAEIARPDDS132 LEPFFDSLVK142 QTHVPNLFSL 152 QLCGAGFPLN162 QSEVLASVGG172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI 202 IVRVEINGQD212 LKMDCKEYNY222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS 252 STEKFPDGFW262 LGEQLVCWQA272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP 302 QQYLRPVEDV312 ATSQDDCYKF322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI 352 GFAVSACHVH362 DEFRTAAVEG372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DJS or .DJS2 or .DJS3 or :3DJS;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
3.378
GLY11
4.128
GLN12
3.587
GLY13
3.426
LEU30
3.809
ASP32
2.630
GLY34
2.981
SER35
3.548
TYR71
3.423
THR72
2.997
GLN73
3.257
PHE108
3.618
ILE110
3.437
|
|||||
| Ligand Name: (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #17 | PDB:6UVV | ||||
| Method | X-ray diffraction | Resolution | 1.63 Å | Mutation | No | [32] |
| PDB Sequence |
PGRRGSFVEM
2 VDNLRGKSGQ12 GYYVEMTVGS22 PPQTLNILVD32 TGSSNFAVGA42 APHPFLHRYY 52 QRQLSSTYRD62 LRKGVYVPYT72 QGKWEGELGT82 DLVSIPHGPN92 VTVRANIAAI 102 TESDKFFING112 SNWEGILGLA122 YAEIARPDDS132 LEPFFDSLVK142 QTHVPNLFSL 152 QLCGAGFPLN162 QSEVLASVGG172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI 202 IVRVEINGQD212 LKMDCKEYNY222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS 252 STEKFPDGFW262 LGEQLVCWQA272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP 302 QQYLRPVEDV312 ATSQDDCYKF322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI 352 GFAVSACHVH362 DEFRTAAVEG372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJV or .QJV2 or .QJV3 or :3QJV;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(4as,6s,8ar)-2-Amino-5,6,7,8-Tetrahydro-4a,8a-(Methanooxymethano)-3,1-Benzothiazin-6(4h)-Yl]-3-Chlorobenzamide | Ligand Info | |||||
| Structure Description | BACE crystal structure with tricyclic aminothiazine inhibitor | PDB:4ZSR | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [34] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAGFPLNQSE165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR 205 VEINGQDLKM215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE 255 KFPDGFWLGE265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY 305 LRPVEDVATS315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA 355 VSACHVHDEF365 RTAAVEGPFV375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4RY or .4RY2 or .4RY3 or :34RY;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #18 | PDB:6UVY | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [32] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QJP or .QJP2 or .QJP3 or :3QJP;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4aR,7aR)-6-(5-Fluoropyrimidin-2-yl)-7a-isothiazol-5-yl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #18 | PDB:7MYR | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [31] |
| PDB Sequence |
RRGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGAGFPLNQS164 EVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV 204 RVEINGQDLK214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST 254 EKFPDGFWLG264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ 304 YLRPVEDVAT314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF 354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZRD or .ZRD2 or .ZRD3 or :3ZRD;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:115 or .A:118 or .A:126 or .A:128 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide | Ligand Info | |||||
| Structure Description | BACE crystal structure with hydroxy morpholine inhibitor | PDB:6BFW | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [33] |
| PDB Sequence |
PGRRGSFVEM
2 VDNLRGKSGQ12 GYYVEMTVGS22 PPQTLNILVD32 TGSSNFAVGA42 APHPFLHRYY 52 QRQLSSTYRD62 LRKGVYVPYT72 QGKWEGELGT82 DLVSIPHGPN92 VTVRANIAAI 102 TESDKFFING112 SNWEGILGLA122 YAEIARPDDS132 LEPFFDSLVK142 QTHVPNLFSL 152 QLCGAGFPLN162 QSEVLASVGG172 SMIIGGIDHS182 LYTGSLWYTP192 IRREWYYEVI 202 IVRVEINGQD212 LKMDCKEYNY222 DKSIVDSGTT232 NLRLPKKVFE242 AAVKSIKAAS 252 STEKFPDGFW262 LGEQLVCWQA272 GTTPWNIFPV282 ISLYLMGEVT292 NQSFRITILP 302 QQYLRPVEDV312 ATSQDDCYKF322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI 352 GFAVSACHVH362 DEFRTAAVEG372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DK7 or .DK72 or .DK73 or :3DK7;style chemicals stick;color identity;select .A:12 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN12
4.498
LEU30
3.623
ASP32
2.659
GLY34
3.001
SER35
3.454
SER36
4.969
VAL69
3.847
PRO70
4.012
TYR71
3.344
THR72
2.947
GLN73
4.263
GLY74
3.461
LYS75
4.579
|
|||||
| Ligand Name: N-[(4as,6s,8ar)-2-Amino-4a,5,6,7,8,8a-Hexahydro-4h-3,1-Benzothiazin-6-Yl]-3-Chlorobenzamide | Ligand Info | |||||
| Structure Description | BACE crystal structure with bicyclic aminothiazine inhibitor | PDB:4ZSP | ||||
| Method | X-ray diffraction | Resolution | 1.91 Å | Mutation | No | [34] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAGFPLNQSE165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR 205 VEINGQDLKM215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE 255 KFPDGFWLGE265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY 305 LRPVEDVATS315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA 355 VSACHVHDEF365 RTAAVEGPFV375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4RZ or .4RZ2 or .4RZ3 or :34RZ;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1L8Quk35RX | Ligand Info | |||||
| Structure Description | BACE-1 in complex with compound #22 | PDB:7MYU | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [31] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAGFPLNQSE165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR 205 VEINGQDLKM215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE 255 KFPDGFWLGE265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY 305 LRPVEDVATS315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA 355 VSACHVHDEF365 RTAAVEGPFV375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZR7 or .ZR72 or .ZR73 or :3ZR7;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:37 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
3.786
SER10
3.248
GLY11
3.103
GLN12
3.387
GLY13
3.360
TYR14
3.589
LEU30
3.584
ASP32
2.766
GLY34
3.852
SER35
3.456
ASN37
4.582
VAL69
3.431
TYR71
3.100
|
|||||
| Ligand Name: (4as,8ar)-4a,5,6,7,8,8a-Hexahydro-4h-3,1-Benzothiazin-2-Amine | Ligand Info | |||||
| Structure Description | BACE crystal structure with bicyclic aminothiazine fragment | PDB:4ZSM | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [34] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4RW or .4RW2 or .4RW3 or :34RW;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Acetamide,N-[(1S,2S)-1-[(3,5-difluorophenyl)methyl]-2-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methyl-3-morpholinyl]-2-hydroxyethyl]- | Ligand Info | |||||
| Structure Description | BACE crystal structure with hydroxy pyrrolidine inhibitor | PDB:6BFX | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | No | [33] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DKJ or .DKJ2 or .DKJ3 or :3DKJ;style chemicals stick;color identity;select .A:12 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLN12
4.114
LEU30
3.140
ASP32
2.145
GLY34
2.020
SER35
3.101
SER36
4.628
VAL69
3.252
PRO70
2.611
TYR71
2.611
THR72
2.966
GLN73
4.291
GLY74
3.931
LYS107
4.032
PHE108
2.973
|
|||||
| Ligand Name: N-[(4s,4as,6s,8ar)-10-Aminohexahydro-3h-4,8a-(Epithiomethenoazeno)isochromen-6(1h)-Yl]-3-Chlorobenzamide | Ligand Info | |||||
| Structure Description | BACE crystal structure with tricyclic aminothiazine inhibitor | PDB:4ZSQ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [34] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AGFPLNQSEV166 LASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV 206 EINGQDLKMD216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK 256 FPDGFWLGEQ266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL 306 RPVEDVATSQ316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV 356 SACHVHDEFR366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4RX or .4RX2 or .4RX3 or :34RX;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:335; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{(1s,2s)-1-[(2s)-4-Benzyl-3-Oxopiperazin-2-Yl]-1-Hydroxy-3-Phenylpropan-2-Yl}-7-Ethyl-1,3,3-Trimethyl-2,2-Dioxo-1,2,3,4-Tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-Hi]indole-9-Carboxamide | Ligand Info | |||||
| Structure Description | BACE1 in complex with inhibitor 5g | PDB:5V0N | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [35] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAG 158 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVDDCYKFAI 324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF 374 VTLDMEDCGY384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8W4 or .8W42 or .8W43 or :38W4;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:226 or .A:228 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:325; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.618
GLN12
3.843
GLY13
3.928
LEU30
3.605
ASP32
2.695
GLY34
2.930
SER35
3.562
VAL69
3.843
PRO70
3.811
TYR71
3.096
THR72
2.893
GLN73
3.239
PHE108
3.757
ILE110
3.812
|
|||||
| Ligand Name: (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide | Ligand Info | |||||
| Structure Description | X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand | PDB:6DHC | ||||
| Method | X-ray diffraction | Resolution | 2.85 Å | Mutation | No | [36] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVEDVATSQD 317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT 367 AAVEGPFVTL377 DMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GHJ or .GHJ2 or .GHJ3 or :3GHJ;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:36 or .A:37 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:74 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:329 or .A:332; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
2.633
GLN12
2.378
GLY13
2.752
TYR14
4.841
LEU30
2.595
ASP32
1.782
GLY34
1.879
SER35
3.146
SER36
3.771
ASN37
4.706
VAL69
3.224
PRO70
2.209
TYR71
2.398
THR72
3.002
GLN73
2.827
GLY74
4.872
PHE108
2.945
|
|||||
| Ligand Name: (3S,4S)-4-Amino-3-hydroxy-5-phenylpentanoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of bace1 with novel inhibitor | PDB:4FGX | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGAW124 AGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 ASVGGSMIIG225 GIDHSLYTGS235 LWYTPIRREW245 YYEVIIVRVE255 INGQDLKMDC 265 KEYNYDKSIV275 DSGTTNLRLP285 KKVFEAAVKS295 IKAASSTEKF305 PDGFWLGEQL 315 VCWQAGTTPW325 NIFPVISLYL335 MGEVTNQSFR345 ITILPQQYLR355 PVESQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PSA or .PSA2 or .PSA3 or :3PSA;style chemicals stick;color identity;select .A:78 or .A:80 or .A:82 or .A:118 or .A:119 or .A:120 or .A:155 or .A:156 or .A:163 or .A:166 or .A:276 or .A:278 or .A:279; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-methyl-d-phenylalanine | Ligand Info | |||||
| Structure Description | Crystal structure of bace1 with novel inhibitor | PDB:4FGX | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGAW124 AGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 ASVGGSMIIG225 GIDHSLYTGS235 LWYTPIRREW245 YYEVIIVRVE255 INGQDLKMDC 265 KEYNYDKSIV275 DSGTTNLRLP285 KKVFEAAVKS295 IKAASSTEKF305 PDGFWLGEQL 315 VCWQAGTTPW325 NIFPVISLYL335 MGEVTNQSFR345 ITILPQQYLR355 PVESQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZAE or .ZAE2 or .ZAE3 or :3ZAE;style chemicals stick;color identity;select .A:118 or .A:176 or .A:246 or .A:271 or .A:272 or .A:377; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N~2~-methyl-L-glutamine | Ligand Info | |||||
| Structure Description | Crystal structure of bace1 with novel inhibitor | PDB:4FGX | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGAW124 AGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 ASVGGSMIIG225 GIDHSLYTGS235 LWYTPIRREW245 YYEVIIVRVE255 INGQDLKMDC 265 KEYNYDKSIV275 DSGTTNLRLP285 KKVFEAAVKS295 IKAASSTEKF305 PDGFWLGEQL 315 VCWQAGTTPW325 NIFPVISLYL335 MGEVTNQSFR345 ITILPQQYLR355 PVESQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GNC or .GNC2 or .GNC3 or :3GNC;style chemicals stick;color identity;select .A:119 or .A:120 or .A:121 or .A:278 or .A:279 or .A:281 or .A:283 or .A:373; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[(1S,2R)-1-Benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 complexed with an inhibitor | PDB:3TPP | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [37] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGA75 WAGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVETSQDDCY 320 KFAISQSSTG330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV 370 EGPFVTLDME380 DCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5HA or .5HA2 or .5HA3 or :35HA;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:325 or .A:332 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.358
GLN12
3.505
GLY13
3.360
TYR14
4.051
LEU30
3.336
ASP32
2.699
GLY34
3.136
SER35
3.534
TYR71
3.528
THR72
3.214
GLN73
3.068
PHE108
3.641
ILE110
3.997
TRP115
3.573
ILE118
3.880
|
|||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{n-[4-(Acetylamino)-3,5-Dichlorobenzyl]carbamimidoyl}-2-(1h-Indol-1-Yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 with its inhibitor | PDB:4IVT | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | Yes | [38] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGA75 WAGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVESQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VTI or .VTI2 or .VTI3 or :3VTI;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231 or .A:235 or .A:329 or .A:332; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.778
ASP32
2.750
GLY34
4.010
SER35
4.688
TYR71
3.506
THR72
3.559
GLN73
2.928
GLY74
3.818
ALA75
4.885
LYS107
3.401
PHE108
2.984
|
|||||
| Ligand Name: N-[(1r)-1-(4-Fluorophenyl)ethyl]-N'-[(2s,3s)-3-Hydroxy-1-Phenyl-4-(1h-Pyrazol-1-Yl)butan-2-Yl]-5-[methyl(Methylsulfonyl)amino]benzene-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 with its inhibitor | PDB:3UQU | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [39] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGA75 WAGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVESQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZPX or .ZPX2 or .ZPX3 or :3ZPX;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:321 or .A:325 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.352
GLN12
3.350
GLY13
3.261
TYR14
3.321
LEU30
3.337
ASP32
2.734
GLY34
3.393
SER35
4.474
PRO70
4.266
TYR71
3.546
THR72
3.060
GLN73
3.044
LYS107
4.974
PHE108
3.680
ILE110
3.903
|
|||||
| Ligand Name: N-[(1r)-1-(4-Fluorophenyl)ethyl]-N'-[(2s,3s)-3-Hydroxy-4-{4-[(1s)-1-Hydroxyethyl]-1h-1,2,3-Triazol-1-Yl}-1-Phenylbutan-2-Yl]-5-[methyl(Methylsulfonyl)amino]benzene-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 with its inhibitor | PDB:3UQX | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [40] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGA75 WAGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVESQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZPZ or .ZPZ2 or .ZPZ3 or :3ZPZ;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:70 or .A:71 or .A:72 or .A:73 or .A:107 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:321 or .A:325 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.322
GLN12
3.375
GLY13
3.388
TYR14
3.268
LEU30
3.355
ASP32
2.819
GLY34
3.114
SER35
4.257
PRO70
3.500
TYR71
3.369
THR72
3.027
GLN73
2.995
LYS107
4.902
PHE108
3.559
ILE110
3.879
TRP115
3.619
|
|||||
| Ligand Name: N-[(2s,3r)-4-{[2-(1-Benzylpiperidin-4-Yl)ethyl]amino}-3-Hydroxy-1-Phenylbutan-2-Yl]-5-[methyl(Methylsulfonyl)amino]-N'-[(1r)-1-Phenylethyl]benzene-1,3-Dicarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of bace1 with its inhibitor | PDB:4FCO | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [41] |
| PDB Sequence |
GSFVEMVDNL
54 RGKSGQGYYV64 EMTVGSPPQT74 LNILVDTGSS84 NFAVGAAPHP94 FLHRYYQRQL 104 SSTYRDLRKG114 VYVPYTQGAW124 AGELGTDLVS134 IPHGPNVTVR144 ANIAAITESD 154 KFFINGSNWE164 GILGLAYAEI174 ARPDDSLEPF184 FDSLVKQTHV194 PNLFSLQLCG 204 AVGGSMIIGG226 IDHSLYTGSL236 WYTPIRREWY246 YEVIIVRVEI256 NGQDLKMDCK 266 EYNYDKSIVD276 SGTTNLRLPK286 KVFEAAVKSI296 KAASSTEKFP306 DGFWLGEQLV 316 CWQAGTTPWN326 IFPVISLYLM336 GEVTNQSFRI346 TILPQQYLRP356 VETSQDDCYK 369 FAISQSSTGT379 VMGAVIMEGF389 YVVFDRARKR399 IGFAVSACHV409 HDEFRTAAVE 419 GPFVTLDMED429 CGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0U4 or .0U42 or .0U43 or :30U4;style chemicals stick;color identity;select .A:59 or .A:60 or .A:61 or .A:62 or .A:78 or .A:80 or .A:82 or .A:83 or .A:119 or .A:120 or .A:121 or .A:156 or .A:158 or .A:163 or .A:166 or .A:246 or .A:272 or .A:274 or .A:276 or .A:277 or .A:278 or .A:279 or .A:280 or .A:281 or .A:283 or .A:355 or .A:369 or .A:373 or .A:377 or .A:380 or .A:383; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY59
3.479
GLN60
3.494
GLY61
3.314
TYR62
4.059
LEU78
3.363
ASP80
2.631
GLY82
2.968
SER83
3.474
TYR119
3.480
THR120
3.198
GLN121
3.039
PHE156
3.605
ILE158
4.052
TRP163
3.612
ILE166
3.768
TYR246
3.223
|
|||||
| Ligand Name: Ethyl 1-{(2s,3s)-3-[(3-{[(1r)-1-(4-Fluorophenyl)ethyl]carbamoyl}-5-[methyl(Methylsulfonyl)amino]benzoyl)amino]-2-Hydroxy-4-Phenylbutyl}-1h-Pyrazole-4-Carboxylate | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 with its inhibitor | PDB:3UQW | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [42] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGA75 WAGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVESQDDCYK 321 FAISQSSTGT331 VMGAVIMEGF341 YVVFDRARKR351 IGFAVSACHV361 HDEFRTAAVE 371 GPFVTLDMED381 CGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZPY or .ZPY2 or .ZPY3 or :3ZPY;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:70 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:126 or .A:128 or .A:198 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:233 or .A:235 or .A:307 or .A:325 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.219
GLN12
3.540
GLY13
3.354
TYR14
3.582
LEU30
3.552
ASP32
2.673
GLY34
3.170
SER35
4.091
VAL69
4.270
PRO70
3.899
TYR71
3.645
THR72
3.269
GLN73
3.240
PHE108
3.883
ILE110
4.254
TRP115
3.924
|
|||||
| Ligand Name: N-{n-[4-(Acetylamino)-3,5-Dichlorobenzyl]carbamimidoyl}-2-(6-Cyano-1h-Indol-1-Yl)acetamide | Ligand Info | |||||
| Structure Description | Crystal structure of BACE1 with its inhibitor | PDB:4IVS | ||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | Yes | [38] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGAW76 AGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWQAGTTPWN278 IFPVISLYLM288 GEVTNQSFRI298 TILPQQYLRP308 VESQDDCYKF 322 AISQSSTGTV332 MGAVIMEGFY342 VVFDRARKRI352 GFAVSACHVH362 DEFRTAAVEG 372 PFVTLDMEDC382 GYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .VSI or .VSI2 or .VSI3 or :3VSI;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:74 or .A:75 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231 or .A:235 or .A:327 or .A:328 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU30
3.877
ASP32
3.028
GLY34
4.357
SER35
4.830
TYR71
3.375
THR72
2.903
GLN73
4.928
GLY74
3.887
ALA75
4.969
LYS107
3.392
PHE108
3.130
|
|||||
| Ligand Name: N-{3-[(2R,3R)-5-amino-3-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-1,4-oxazin-3-yl]-4-fluorophenyl}-3,5-dichloropyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of Bace-1 in complex with Ligand 8 | PDB:6E3Z | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [43] |
| PDB Sequence |
TGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAGASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVQD 317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT 367 AAVEGPFVTL377 DMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HRV or .HRV2 or .HRV3 or :3HRV;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:73 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.642
GLN12
3.426
GLY13
3.421
TYR14
4.294
LEU30
3.444
ASP32
2.753
GLY34
3.679
SER35
4.360
TYR71
2.770
THR72
4.782
GLN73
4.472
|
|||||
| Ligand Name: N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Structure of BACE-1 in complex with Ligand 13 | PDB:6OD6 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [44] |
| PDB Sequence |
TTGSFVEMVD
4 NLRGKSGQGY14 YVEMTVGSPP24 QTLNILVDTG34 SSNFAVGAAP44 HPFLHRYYQR 54 QLSSTYRDLR64 KGVYVPYTQG74 KWEGELGTDL84 VSIPHGPNVT94 VRANIAAITE 104 SDKFFINGSN114 WEGILGLAYA124 EIARPDDSLE134 PFFDSLVKQT144 HVPNLFSLQL 154 CGASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY305 LRPVETSQDD 318 CYKFAISQSS328 TGTVMGAVIM338 EGFYVVFDRA348 RKRIGFAVSA358 CHVHDEFRTA 368 AVEGPFVTLD378 MEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M7D or .M7D2 or .M7D3 or :3M7D;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY11
3.805
GLN12
3.427
GLY13
3.309
TYR14
3.797
LEU30
3.453
ASP32
2.787
GLY34
3.765
SER35
4.157
TYR71
3.074
PHE108
3.276
ILE110
3.450
|
|||||
| Ligand Name: N,N-dimethyl-2-pyrrolidin-1-ylquinazolin-4-amine | Ligand Info | |||||
| Structure Description | BACE-1 IN COMPLEX WITH LIGAND 32397778 | PDB:5MXD | ||||
| Method | X-ray diffraction | Resolution | 2.52 Å | Mutation | No | [45] |
| PDB Sequence |
TGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAGFPLNQSE165 VLASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR 205 VEINGQDLKM215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE 255 KFPDGFWLGE265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY 305 LRPVEDVATS315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA 355 VSACHVHDEF365 RTAAVEGPFV375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .III or .III2 or .III3 or :3III;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:30 or .A:32 or .A:71 or .A:107 or .A:108 or .A:109 or .A:110 or .A:115 or .A:118 or .A:230 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-[(4S,5R)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-(3-((4S,5R)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | PDB:6JSE | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [11] |
| PDB Sequence |
RGSFVEMVDN
29 LRGKSGQGYY39 VEMTVGSPPQ49 TLNILVDTGS59 SNFAVGAAPH69 PFLHRYYQRQ 79 LSSTYRDLRK89 GVYVPYTQGK99 WEGELGTDLV109 SIPHGPNVTV119 RANIAAITES 129 DKFFINGSNW139 EGILGLAYAE149 IARPDDSLEP159 FFDSLVKQTH169 VPNLFSLQLC 179 GAASVGGSMI199 IGGIDHSLYT209 GSLWYTPIRR219 EWYYEVIIVR229 VEINGQDLKM 239 DCKEYNYDKS249 IVDSGTTNLR259 LPKKVFEAAV269 KSIKAASSTE279 KFPDGFWLGE 289 QLVCWQAGTT299 PWNIFPVISL309 YLMGEVTNQS319 FRITILPQQY329 LRPVEDDDCY 344 KFAISQSSTG354 TVMGAVIMEG364 FYVVFDRARK374 RIGFAVSACH384 VHDEFRTAAV 394 EGPFVTLDME404 DCGYNI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C6R or .C6R2 or .C6R3 or :3C6R;style chemicals stick;color identity;select .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:54 or .A:56 or .A:58 or .A:59 or .A:93 or .A:95 or .A:97 or .A:100 or .A:132 or .A:134 or .A:139 or .A:142 or .A:152 or .A:222 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:331 or .A:359 or .A:363; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS33
3.902
SER34
4.429
GLY35
3.379
GLN36
3.607
GLY37
3.067
TYR38
3.914
LEU54
3.704
ASP56
2.769
GLY58
3.520
SER59
3.754
VAL93
3.921
TYR95
3.097
GLN97
3.932
TRP100
4.874
|
|||||
| Ligand Name: 2-Amino-3-Methyl-6-[(1s,2r)-2-Phenylcyclopropyl]pyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of beta secetase in complex with 2-amino-3-methyl-6-((1S, 2R)-2-phenylcyclopropyl)pyrimidin-4(3H)-one | PDB:3VV6 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [46] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEFPD259 GFWLGEQLVC 269 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVDCYKFAIS325 QSSTGTVMGA 335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF365 RTAAVEGPFV375 TLDMEDCGYN 385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B00 or .B002 or .B003 or :3B00;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:76 or .A:108 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-2H,3H-[1,4]dioxino[2,3-c]pyridine-7-carboxamide | PDB:7F1D | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [47] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GASVGGSMII176 GGIDHSLYTG186 SLWYTPIRRE196 WYYEVIIVRV206 EINGQDLKMD 216 CKEYNYDKSI226 VDSGTTNLRL236 PKKVFEAAVK246 SIKAASSTEK256 FPDGFWLGEQ 266 LVCWQAGTTP276 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVEDVATSQ 316 DDCYKFAISQ326 SSTGTVMGAV336 IMEGFYVVFD346 RARKRIGFAV356 SACHVHDEFR 366 TAAVEGPFVT376 LDMEDCGYN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0QQ or .0QQ2 or .0QQ3 or :30QQ;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER10
4.984
GLY11
3.052
GLN12
3.177
GLY13
3.196
TYR14
3.669
LEU30
3.789
ASP32
2.766
GLY34
3.811
SER35
4.045
TYR71
3.173
PHE108
3.268
|
|||||
| Ligand Name: 2-Amino-6-[(1s,2r)-2-(3'-Methoxybiphenyl-3-Yl)cyclopropyl]-3-Methylpyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of beta secetase in complex with 2-amino-6-((1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl)-3-methylpyrimidin-4(3H)-one | PDB:3VV7 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [46] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEFPD259 GFWLGEQLVC 269 WNIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVDCYKFAI324 SQSSTGTVMG 334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE364 FRTAAVEGPF374 VTLDMEDCGY 384 N
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0B1 or .0B12 or .0B13 or :30B1;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:31 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-{3-[(2S,5R)-6-amino-5-(ethanesulfonyl)-2-(fluoromethyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-2,2-difluoro-2H-[1,3]dioxolo[4,5-c]pyridine-6-carboxamide | Ligand Info | |||||
| Structure Description | BACE-1 in complex with ligand 12 | PDB:7N66 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | No | [48] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GAASVGGSMI175 IGGIDHSLYT185 GSLWYTPIRR195 EWYYEVIIVR205 VEINGQDLKM 215 DCKEYNYDKS225 IVDSGTTNLR235 LPKKVFEAAV245 KSIKAASSTE255 KFPDGFWLGE 265 QLVCWQAGTT275 PWNIFPVISL285 YLMGEVTNQS295 FRITILPQQY305 LRPVEDVATS 315 QDDCYKFAIS325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF 365 RTAAVEGPFV375 TLDMEDCGYN385 I
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0EW or .0EW2 or .0EW3 or :30EW;style chemicals stick;color identity;select .A:9 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:198 or .A:226 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS9
4.501
GLY11
3.121
GLN12
3.352
GLY13
3.202
TYR14
3.512
LEU30
3.608
ASP32
2.796
GLY34
3.454
SER35
3.325
TYR71
3.080
PHE108
3.141
ILE110
3.742
|
|||||
| Ligand Name: Bace1-IN-5 | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide | PDB:6JT4 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [49] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTGKWE77 GELGTDLVSI87 PHGPNVTVRA97 NIAAITESDK 107 FFINGSNWEG117 ILGLAYAEIA127 RPDDSLEPFF137 DSLVKQTHVP147 NLFSLQLCGA 157 ASVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWWNIFPVI283 SLYLMGEVTN293 QSFRITILPQ303 QYLRPVEDVA313 TSDCYKFAIS 325 QSSTGTVMGA335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF365 RTAAVEGPFV 375 TLDMEDCGYN385
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .C86 or .C862 or .C863 or :3C86;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:72 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS9
4.260
SER10
4.612
GLY11
3.356
GLN12
3.598
GLY13
3.089
TYR14
3.900
LEU30
3.674
ASP32
2.632
GLY34
3.748
SER35
4.208
TYR71
3.325
THR72
4.758
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| Ligand Name: CID 118440826 | Ligand Info | |||||
| Structure Description | Structure of BACE1 in complex with N-(3-((4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | PDB:5YGX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [50] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 AVLASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 N
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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 .0B5 or .0B52 or .0B53 or :30B5;style chemicals stick;color identity;select .A:9 or .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS9
4.159
SER10
4.566
GLY11
3.542
GLN12
3.556
GLY13
3.083
TYR14
3.776
LEU30
3.650
ASP32
2.618
GLY34
3.703
SER35
4.116
TYR71
3.028
PHE108
3.180
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| Ligand Name: N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide | PDB:7D5A | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [51] |
| PDB Sequence |
GSFVEMVDNL
6 RGKSGQGYYV16 EMTVGSPPQT26 LNILVDTGSS36 NFAVGAAPHP46 FLHRYYQRQL 56 SSTYRDLRKG66 VYVPYTQGKW76 EGELGTDLVS86 IPHGPNVTVR96 ANIAAITESD 106 KFFINGSNWE116 GILGLAYAEI126 ARPDDSLEPF136 FDSLVKQTHV146 PNLFSLQLCG 156 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAASSTEKFP258 DGFWLGEQLV 268 CWPWNIFPVI283 SLYLMGEVTN293 QSFRITILPQ303 QYLRPVEDCY320 KFAISQSSTG 330 TVMGAVIMEG340 FYVVFDRARK350 RIGFAVSACH360 VHDEFRTAAV370 EGPFVTLDME 380 DCGYN
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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 .GX6 or .GX62 or .GX63 or :3GX6;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:69 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY11
3.244
GLN12
3.478
GLY13
3.204
TYR14
4.063
LEU30
3.868
ASP32
2.698
GLY34
3.726
SER35
3.701
VAL69
4.894
TYR71
3.396
TRP76
3.410
PHE108
3.239
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| Ligand Name: (6r)-2-Amino-3,6-Dimethyl-6-(2-Phenylethyl)-5,6-Dihydropyrimidin-4(3h)-One | Ligand Info | |||||
| Structure Description | Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one | PDB:3WB4 | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [52] |
| PDB Sequence |
FVEMVDNLRG
8 KSGQGYYVEM18 TVGSPPQTLN28 ILVDTGSSNF38 AVGAAPHPFL48 HRYYQRQLSS 58 TYRDLRKGVY68 VPYTQGKWEG78 ELGTDLVSIP88 HGPNVTVRAN98 IAAITESDKF 108 FINGSNWEGI118 LGLAYAEIAR128 PDDSLEPFFD138 SLVKQTHVPN148 LFSLQLCGAA 168 SVGGSMIIGG178 IDHSLYTGSL188 WYTPIRREWY198 YEVIIVRVEI208 NGQDLKMDCK 218 EYNYDKSIVD228 SGTTNLRLPK238 KVFEAAVKSI248 KAAEKFPDGF261 WLGEQLVCWQ 271 ANIFPVISLY286 LMGEVTNQSF296 RITILPQQYL306 RPVCYKFAIS325 QSSTGTVMGA 335 VIMEGFYVVF345 DRARKRIGFA355 VSACHVHDEF365 RTAAVEGPFV375 TLDMEDCGYN 385
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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 .0B3 or .0B32 or .0B33 or :30B3;style chemicals stick;color identity;select .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:230 or .A:231; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (S)-N-(3-(2-amino-6-(fluoromethyl)-4-methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | PDB:5YGY | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [53] |
| PDB Sequence |
GRRGSFVEMV
3 DNLRGKSGQG13 YYVEMTVGSP23 PQTLNILVDT33 GSSNFAVGAA43 PHPFLHRYYQ 53 RQLSSTYRDL63 RKGVYVPYTQ73 GKWEGELGTD83 LVSIPHGPNV93 TVRANIAAIT 103 ESDKFFINGS113 NWEGILGLAY123 AEIARPDDSL133 EPFFDSLVKQ143 THVPNLFSLQ 153 LCGASVGGSM174 IIGGIDHSLY184 TGSLWYTPIR194 REWYYEVIIV204 RVEINGQDLK 214 MDCKEYNYDK224 SIVDSGTTNL234 RLPKKVFEAA244 VKSIKAASST254 EKFPDGFWLG 264 EQLVCWQAGT274 TPWNIFPVIS284 LYLMGEVTNQ294 SFRITILPQQ304 YLRPVEDVAT 314 SQDDCYKFAI324 SQSSTGTVMG334 AVIMEGFYVV344 FDRARKRIGF354 AVSACHVHDE 364 FRTAAVEGPF374 VTLDMEDCGY384 N
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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 .0B6 or .0B62 or .0B63 or :30B6;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:307 or .A:335 or .A:339; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY11
3.459
GLN12
3.633
GLY13
3.227
TYR14
3.928
LEU30
3.631
ASP32
2.612
GLY34
3.540
SER35
3.877
TYR71
3.069
PHE108
3.278
ILE110
3.784
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| Ligand Name: N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide | PDB:7D36 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [54] |
| PDB Sequence |
RGSFVEMVDN
5 LRGKSGQGYY15 VEMTVGSPPQ25 TLNILVDTGS35 SNFAVGAAPH45 PFLHRYYQRQ 55 LSSTYRDLRK65 GVYVPYTQGK75 WEGELGTDLV85 SIPHGPNVTV95 RANIAAITES 105 DKFFINGSNW115 EGILGLAYAE125 IARPDDSLEP135 FFDSLVKQTH145 VPNLFSLQLC 155 GSVGGSMIIG177 GIDHSLYTGS187 LWYTPIRREW197 YYEVIIVRVE207 INGQDLKMDC 217 KEYNYDKSIV227 DSGTTNLRLP237 KKVFEAAVKS247 IKAASSTEKF257 PDGFWLGEQL 267 VCWQAGTTPW277 NIFPVISLYL287 MGEVTNQSFR297 ITILPQQYLR307 PVEDVATSQD 317 DCYKFAISQS327 STGTVMGAVI337 MEGFYVVFDR347 ARKRIGFAVS357 ACHVHDEFRT 367 AAVEGPFVTL377 DMEDCGYN
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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 .GUC or .GUC2 or .GUC3 or :3GUC;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:30 or .A:32 or .A:34 or .A:35 or .A:71 or .A:76 or .A:108 or .A:110 or .A:115 or .A:118 or .A:228 or .A:229 or .A:230 or .A:231 or .A:232 or .A:235 or .A:307 or .A:335 or .A:339; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY11
3.087
GLN12
3.861
GLY13
3.411
TYR14
4.295
LEU30
3.493
ASP32
2.571
GLY34
3.672
SER35
3.657
TYR71
2.814
TRP76
4.767
PHE108
3.374
ILE110
4.126
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| Ligand Name: N-[3-[(4S,5S)-2-azanyl-4-methyl-5-phenyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | PDB:6JSF | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [11] |
| PDB Sequence |
RGSFVEMVDN
29 LRGKSGQGYY39 VEMTVGSPPQ49 TLNILVDTGS59 SNFAVGAAPH69 PFLHRYYQRQ 79 LSSTYRDLRK89 GVYVPYTQGK99 WEGELGTDLV109 SIPHGPNVTV119 RANIAAITES 129 DKFFINGSNW139 EGILGLAYAE149 IARPDDSLEP159 FFDSLVKQTH169 VPNLFSLQLC 179 GASVGGSMII200 GGIDHSLYTG210 SLWYTPIRRE220 WYYEVIIVRV230 EINGQDLKMD 240 CKEYNYDKSI250 VDSGTTNLRL260 PKKVFEAAVK270 SIKAASSTEK280 FPDGFWLGEQ 290 LVCWQAGTTP300 WNIFPVISLY310 LMGEVTNQSF320 RITILPQQYL330 RPVEDCYKFA 347 ISQSSTGTVM357 GAVIMEGFYV367 VFDRARKRIG377 FAVSACHVHD387 EFRTAAVEGP 397 FVTLDMEDCG407 YNIP
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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 .C7X or .C7X2 or .C7X3 or :3C7X;style chemicals stick;color identity;select .A:33 or .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:54 or .A:56 or .A:58 or .A:59 or .A:95 or .A:97 or .A:98 or .A:99 or .A:100 or .A:130 or .A:131 or .A:132 or .A:134 or .A:139 or .A:142 or .A:252 or .A:253 or .A:254 or .A:255 or .A:256 or .A:331 or .A:359 or .A:363; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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