Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T68698 | Target Info | |||
| Target Name | Adenosylhomocysteinase (AHCY) | ||||
| Synonyms | SAHH; SAH hydrolase; S-adenosyl-L-homocysteine hydrolase | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | AHCY | ||||
| Biochemical Class | Ether bond hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine | Ligand Info | |||||
| Structure Description | The structure of bi-acetylated SAHH | PDB:4PFJ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
DKLPYKVADI
12 GLAAWGRKAL22 DIAENEMPGL32 MRMRERYSAS42 KPLKGARIAG52 CLHMTVETAV 62 LIETLVTLGA72 EVQWSSCNIF82 STQNHAAAAI92 AKAGIPVYAW102 KGETDEEYLW 112 CIEQTLYFKD122 GPLNMILDDG132 GDLTNLIHTK142 YPQLLPGIRG152 ISEETTTGVH 162 NLYKMMANGI172 LKVPAINVND182 SVTKSKFDNL192 YGCRESLIDG202 IKRATDVMIA 212 GKVAVVAGYG222 DVGKGCAQAL232 RGFGARVIIT242 EIDPINALQA252 AMEGYEVTTM 262 DEACQEGNIF272 VTTTGCIDII282 LGRHFEQMKD292 DAIVCNIGHF302 DVEIDVKWLN 312 ENAVEKVNIK322 PQVDRYRLKN332 GRRIILLAEG342 RLVNLGCAMG352 HPSFVMSNSF 362 TNQVMAQIEL372 WTHPDKYPVG382 VHFLPKKLDE392 AVACAHLGLN403 VKLTLTEKQA 414 QYLGMSCDGP424 FKPDHYRY
|
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LEU54
2.577
HIS55
2.766
THR57
2.652
GLU59
2.775
THR60
2.318
CYS79
4.328
GLN85
3.556
ASP131
2.478
GLU156
2.575
THR157
2.116
THR158
3.898
ASN181
4.239
LYS186
1.922
ASP190
2.123
ASN191
4.721
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: NADH | Ligand Info | |||||
| Structure Description | Structure of S-adenosyl-L-homocysteine hydrolase | PDB:4YVF | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [2] |
| PDB Sequence |
KLPYKVADIG
13 LAAWGRKALD23 IAENEMPGLM33 RMRERYSASK43 PLKGARIAGC53 LHMTVETAVL 63 IETLVTLGAE73 VQWSSCNIFS83 TQDHAAAAIA93 KAGIPVYAWK103 GETDEEYLWC 113 IEQTLYFKDG123 PLNMILDDGG133 DLTNLIHTKY143 PQLLPGIRGI153 SEETTTGVHN 163 LYKMMANGIL173 KVPAINVNDS183 VTKSKFDNLY193 GCRESLIDGI203 KRATDVMIAG 213 KVAVVAGYGD223 VGKGCAQALR233 GFGARVIITE243 IDPINALQAA253 MEGYEVTTMD 263 EACQEGNIFV273 TTTGCIDIIL283 GRHFEQMKDD293 AIVCNIGHFD303 VEIDVKWLNE 313 NAVEKVNIKP323 QVDRYRLKNG333 RRIILLAEGR343 LVNLGCAMGH353 PSFVMSNSFT 363 NQVMAQIELW373 THPDKYPVGV383 HFLPKKLDEA393 VAEAHLGKLN403 VKLTKLTEKQ 413 AQYLGMSCDG423 PFKPDHYRY
|
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THR158
4.813
ASP190
3.108
ASN191
3.109
CYS195
3.549
ALA219
4.618
GLY220
3.802
TYR221
4.341
GLY222
3.328
ASP223
3.214
VAL224
2.804
GLY225
4.201
THR242
3.430
GLU243
2.728
ILE244
3.376
|
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| Ligand Name: Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||||
| Structure Description | Human S-adenosylhomocysteine hydrolase complexed with neplanocin | PDB:1LI4 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [3] |
| PDB Sequence |
DKLPYKVADI
12 GLAAWGRKAL22 DIAENEMPGL32 MRMRERYSAS42 KPLKGARIAG52 CLHMTVETAV 62 LIETLVTLGA72 EVQWSSCNIF82 STQDHAAAAI92 AKAGIPVYAW102 KGETDEEYLW 112 CIEQTLYFKD122 GPLNMILDDG132 GDLTNLIHTK142 YPQLLPGIRG152 ISEETTTGVH 162 NLYKMMANGI172 LKVPAINVND182 SVTKSKFDNL192 YGCRESLIDG202 IKRATDVMIA 212 GKVAVVAGYG222 DVGKGCAQAL232 RGFGARVIIT242 EIDPINALQA252 AMEGYEVTTM 262 DEACQEGNIF272 VTTTGCIDII282 LGRHFEQMKD292 DAIVCNIGHF302 DVEIDVKWLN 312 ENAVEKVNIK322 PQVDRYRLKN332 GRRIILLAEG342 RLVNLGCAMG352 HPSFVMSNSF 362 TNQVMAQIEL372 WTHPDKYPVG382 VHFLPKKLDE392 AVAEAHLGKL402 NVKLTKLTEK 412 QAQYLGMSCD422 GPFKPDHYRY432
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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 .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .A:157 or .A:158 or .A:159 or .A:162 or .A:181 or .A:186 or .A:190 or .A:191 or .A:195 or .A:219 or .A:220 or .A:221 or .A:222 or .A:223 or .A:224 or .A:225 or .A:242 or .A:243 or .A:244 or .A:245 or .A:248 or .A:275 or .A:276 or .A:277 or .A:278 or .A:281 or .A:299 or .A:300 or .A:301 or .A:302 or .A:305 or .A:344 or .A:346 or .A:347 or .A:353; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
THR157
2.594
THR158
2.725
THR159
2.628
HIS162
4.568
ASN181
4.776
LYS186
3.971
ASP190
3.428
ASN191
2.864
CYS195
4.091
ALA219
4.543
GLY220
3.620
TYR221
4.241
GLY222
3.365
ASP223
3.241
VAL224
2.950
GLY225
4.548
THR242
3.439
GLU243
2.719
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N6-Acetyl-L-lysine | Ligand Info | |||||
| Structure Description | The structure of bi-acetylated SAHH | PDB:4PFJ | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [1] |
| PDB Sequence |
DKLPYKVADI
12 GLAAWGRKAL22 DIAENEMPGL32 MRMRERYSAS42 KPLKGARIAG52 CLHMTVETAV 62 LIETLVTLGA72 EVQWSSCNIF82 STQNHAAAAI92 AKAGIPVYAW102 KGETDEEYLW 112 CIEQTLYFKD122 GPLNMILDDG132 GDLTNLIHTK142 YPQLLPGIRG152 ISEETTTGVH 162 NLYKMMANGI172 LKVPAINVND182 SVTKSKFDNL192 YGCRESLIDG202 IKRATDVMIA 212 GKVAVVAGYG222 DVGKGCAQAL232 RGFGARVIIT242 EIDPINALQA252 AMEGYEVTTM 262 DEACQEGNIF272 VTTTGCIDII282 LGRHFEQMKD292 DAIVCNIGHF302 DVEIDVKWLN 312 ENAVEKVNIK322 PQVDRYRLKN332 GRRIILLAEG342 RLVNLGCAMG352 HPSFVMSNSF 362 TNQVMAQIEL372 WTHPDKYPVG382 VHFLPKKLDE392 AVACAHLGLN403 VKLTLTEKQA 414 QYLGMSCDGP424 FKPDHYRY
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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 .ALY or .ALY2 or .ALY3 or :3ALY;style chemicals stick;color identity;select .A:26 or .A:27 or .A:28 or .A:29 or .A:30 or .A:33 or .A:34 or .A:356 or .A:396 or .A:397 or .A:398 or .A:399 or .A:400 or .A:402 or .A:403 or .A:405 or .A:406 or .A:407 or .A:409 or .A:410 or .A:413 or .A:421; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLU26
2.726
ASN27
1.794
GLU28
3.668
MET29
3.452
PRO30
2.384
MET33
2.894
ARG34
1.966
PHE356
2.544
CYS396
3.458
ALA397
4.555
HIS398
2.895
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-{[5-Chloro-2-(4-Chlorophenoxy)phenyl](2-{[2-(Methylamino)ethyl]amino}-2-Oxoethyl)amino}-N-(1,3-Dihydro-2h-Isoindol-2-Yl)-N-Methylacetamide | Ligand Info | |||||
| Structure Description | Structure of S-adenosyl-L-homocysteine hydrolase | PDB:4YVF | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [2] |
| PDB Sequence |
KLPYKVADIG
13 LAAWGRKALD23 IAENEMPGLM33 RMRERYSASK43 PLKGARIAGC53 LHMTVETAVL 63 IETLVTLGAE73 VQWSSCNIFS83 TQDHAAAAIA93 KAGIPVYAWK103 GETDEEYLWC 113 IEQTLYFKDG123 PLNMILDDGG133 DLTNLIHTKY143 PQLLPGIRGI153 SEETTTGVHN 163 LYKMMANGIL173 KVPAINVNDS183 VTKSKFDNLY193 GCRESLIDGI203 KRATDVMIAG 213 KVAVVAGYGD223 VGKGCAQALR233 GFGARVIITE243 IDPINALQAA253 MEGYEVTTMD 263 EACQEGNIFV273 TTTGCIDIIL283 GRHFEQMKDD293 AIVCNIGHFD303 VEIDVKWLNE 313 NAVEKVNIKP323 QVDRYRLKNG333 RRIILLAEGR343 LVNLGCAMGH353 PSFVMSNSFT 363 NQVMAQIELW373 THPDKYPVGV383 HFLPKKLDEA393 VAEAHLGKLN403 VKLTKLTEKQ 413 AQYLGMSCDG423 PFKPDHYRY
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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 .XFA or .XFA2 or .XFA3 or :3XFA;style chemicals stick;color identity;select .A:55 or .A:57 or .A:59 or .A:60 or .A:80 or .A:83 or .A:85 or .A:190 or .A:300 or .A:344 or .A:346 or .A:347 or .A:350 or .A:351 or .A:352 or .A:353 or .A:358 or .A:362; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1'R,2'S)-9-(2-Hydroxy-3'-keto-cyclopenten-1-YL)adenine | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN PLACENTAL S-ADENOSYLHOMOCYSTEINE HYDROLASE: DETERMINATION OF A 30 SELENIUM ATOM SUBSTRUCTURE FROM DATA AT A SINGLE WAVELENGTH | PDB:1A7A | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [4] |
| PDB Sequence |
SDKLPYKVAD
11 IGLAAWGRKA21 LDIAENEPGL32 RRERYSASKP44 LKGARIAGCL54 HTVETAVLIE 65 TLVTLGAEVQ75 WSSCNIFSTQ85 NHAAAAIAKA95 GIPVYAWKGE105 TDEEYLWCIE 115 QTLYFKDGPL125 NILDDGGDLT136 NLIHTKYPQL146 LPGIRGISEE156 TTTGVHNLYK 166 ANGILKVPAI178 NVNDSVTKSK188 FDNLYGCRES198 LIDGIKRATD208 VIAGKVAVVA 219 GYGDVGKGCA229 QALRGFGARV239 IITEIDPINA249 LQAAEGYEVT260 TDEACQEGNI 271 FVTTTGCIDI281 ILGRHFEQKD292 DAIVCNIGHF302 DVEIDVKWLN312 ENAVEKVNIK 322 PQVDRYRLKN332 GRRIILLAEG342 RLVNLGCAGH353 PSFVSNSFTN364 QVAQIELWTH 375 PDKYPVGVHF385 LPKKLDEAVA395 EAHLGKLNVK405 LTKLTEKQAQ415 YLGSCDGPFK 426 PDHYRY
|
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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 .ADC or .ADC2 or .ADC3 or :3ADC;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:59 or .A:60 or .A:85 or .A:131 or .A:156 or .A:157 or .A:181 or .A:186 or .A:190 or .A:191 or .A:344 or .A:346 or .A:347 or .A:352 or .A:353 or .A:361 or .A:362; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: Selenomethionine | Ligand Info | |||||
| Structure Description | STRUCTURE OF HUMAN PLACENTAL S-ADENOSYLHOMOCYSTEINE HYDROLASE: DETERMINATION OF A 30 SELENIUM ATOM SUBSTRUCTURE FROM DATA AT A SINGLE WAVELENGTH | PDB:1A7A | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [4] |
| PDB Sequence |
SDKLPYKVAD
11 IGLAAWGRKA21 LDIAENEPGL32 RRERYSASKP44 LKGARIAGCL54 HTVETAVLIE 65 TLVTLGAEVQ75 WSSCNIFSTQ85 NHAAAAIAKA95 GIPVYAWKGE105 TDEEYLWCIE 115 QTLYFKDGPL125 NILDDGGDLT136 NLIHTKYPQL146 LPGIRGISEE156 TTTGVHNLYK 166 ANGILKVPAI178 NVNDSVTKSK188 FDNLYGCRES198 LIDGIKRATD208 VIAGKVAVVA 219 GYGDVGKGCA229 QALRGFGARV239 IITEIDPINA249 LQAAEGYEVT260 TDEACQEGNI 271 FVTTTGCIDI281 ILGRHFEQKD292 DAIVCNIGHF302 DVEIDVKWLN312 ENAVEKVNIK 322 PQVDRYRLKN332 GRRIILLAEG342 RLVNLGCAGH353 PSFVSNSFTN364 QVAQIELWTH 375 PDKYPVGVHF385 LPKKLDEAVA395 EAHLGKLNVK405 LTKLTEKQAQ415 YLGSCDGPFK 426 PDHYRY
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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 .MSE or .MSE2 or .MSE3 or :3MSE;style chemicals stick;color identity;select .A:25 or .A:26 or .A:27 or .A:28 or .A:30 or .A:31 or .A:32 or .A:34 or .A:36 or .A:37 or .A:38 or .A:39 or .A:40 or .A:48 or .A:49 or .A:50 or .A:51 or .A:54 or .A:55 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:62 or .A:64 or .A:66 or .A:70 or .A:76 or .A:78 or .A:83 or .A:84 or .A:85 or .A:88 or .A:89 or .A:92 or .A:99 or .A:101 or .A:125 or .A:126 or .A:128 or .A:129 or .A:137 or .A:140 or .A:150 or .A:151 or .A:152 or .A:156 or .A:163 or .A:164 or .A:165 or .A:166 or .A:169 or .A:170 or .A:171 or .A:172 or .A:173 or .A:190 or .A:204 or .A:205 or .A:208 or .A:209 or .A:211 or .A:212 or .A:214 or .A:217 or .A:242 or .A:250 or .A:251 or .A:252 or .A:253 or .A:255 or .A:256 or .A:260 or .A:261 or .A:263 or .A:264 or .A:265 or .A:266 or .A:267 or .A:271 or .A:272 or .A:281 or .A:282 or .A:286 or .A:287 or .A:288 or .A:289 or .A:291 or .A:292 or .A:294 or .A:296 or .A:334 or .A:336 or .A:346 or .A:347 or .A:349 or .A:350 or .A:352 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:359 or .A:360 or .A:361 or .A:362 or .A:363 or .A:364 or .A:365 or .A:366 or .A:368 or .A:369 or .A:370 or .A:371 or .A:372 or .A:373 or .A:381 or .A:382 or .A:383 or .A:386 or .A:390 or .A:393 or .A:394 or .A:398 or .A:409 or .A:414 or .A:415 or .A:417 or .A:418 or .A:420 or .A:421 or .A:424 or .A:425; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA25
3.062
GLU26
3.187
ASN27
3.484
GLU28
1.334
PRO30
1.344
GLY31
2.888
LEU32
1.327
ARG34
1.330
ARG36
1.332
GLU37
3.273
ARG38
3.203
TYR39
3.003
SER40
4.535
ALA48
4.465
ARG49
3.282
ILE50
3.755
ALA51
3.080
LEU54
3.017
HIS55
1.333
THR57
1.326
VAL58
4.567
GLU59
3.115
THR60
4.366
ALA61
4.752
VAL62
3.830
ILE64
3.589
THR66
4.496
LEU70
4.374
TRP76
3.748
SER78
3.411
SER83
4.151
THR84
3.480
GLN85
2.816
ALA88
3.532
ALA89
3.645
ILE92
3.180
VAL99
3.896
ALA101
3.991
LEU125
3.520
ASN126
1.329
ILE128
1.328
LEU129
4.228
ASN137
3.405
HIS140
4.890
ILE150
4.400
ARG151
3.421
GLY152
3.461
GLU156
3.842
ASN163
2.700
LEU164
2.898
TYR165
3.287
LYS166
1.335
ALA169
1.328
ASN170
2.882
GLY171
3.011
ILE172
2.867
LEU173
3.366
ASP190
3.148
LYS204
4.056
ARG205
3.150
ASP208
3.899
VAL209
1.323
ILE211
1.335
ALA212
3.576
LYS214
2.630
VAL217
4.182
THR242
3.644
LEU250
2.834
GLN251
2.932
ALA252
3.064
ALA253
1.325
GLU255
1.332
GLY256
3.206
THR260
4.238
THR261
1.329
ASP263
1.334
GLU264
3.091
ALA265
3.303
CYS266
2.686
GLN267
4.926
ILE271
4.937
PHE272
3.481
ILE281
3.475
ILE282
3.410
HIS286
3.265
PHE287
3.293
GLU288
3.543
GLN289
1.325
LYS291
1.326
ASP292
3.948
ALA294
3.883
VAL296
3.649
ARG334
2.660
ILE336
4.065
ASN346
3.409
LEU347
4.297
CYS349
4.740
ALA350
1.326
GLY352
1.327
HIS353
3.646
PRO354
3.425
SER355
3.092
PHE356
3.011
VAL357
1.326
SER359
1.332
ASN360
3.047
SER361
3.220
PHE362
2.900
THR363
3.024
ASN364
3.291
GLN365
3.325
VAL366
1.334
ALA368
1.334
GLN369
3.316
ILE370
3.193
GLU371
2.827
LEU372
3.616
TRP373
3.029
VAL381
3.437
GLY382
3.673
VAL383
4.993
LEU386
3.990
LEU390
3.944
ALA393
4.539
VAL394
3.392
HIS398
4.975
LEU409
3.031
ALA414
2.877
GLN415
4.618
LEU417
3.096
GLY418
1.333
SER420
1.327
CYS421
3.480
PRO424
4.055
PHE425
3.795
|
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| Ligand Name: (4-Amino-1,2,5-Oxadiazol-3-Yl)[(3r)-3-{4-[(3-Methoxyphenyl)amino]-6-Methylpyridin-2-Yl}pyrrolidin-1-Yl]methanone | Ligand Info | |||||
| Structure Description | The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to oxadiazole inhibitor | PDB:5W49 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [5] |
| PDB Sequence |
KLPYKVADIG
13 LAAWGRKALD23 IAENEMPGLM33 RMRERYSASK43 PLKGARIAGC53 LHMTVETAVL 63 IETLVTLGAE73 VQWSSCNIFS83 TQDHAAAAIA93 KAGIPVYAWK103 GETDEEYLWC 113 IEQTLYFKDG123 PLNMILDDGG133 DLTNLIHTKY143 PQLLPGIRGI153 SEETTTGVHN 163 LYKMMANGIL173 KVPAINVNDS183 VTKSKFDNLY193 GCRESLIDGI203 KRATDVMIAG 213 KVAVVAGYGD223 VGKGCAQALR233 GFGARVIITE243 IDPINALQAA253 MEGYEVTTMD 263 EACQEGNIFV273 TTTGCIDIIL283 GRHFEQMKDD293 AIVCNIGHFD303 VEIDVKWLNE 313 NAVEKVNIKP323 QVDRYRLKNG333 RRIILLAEGR343 LVNLGCAMGH353 PSFVMSNSFT 363 NQVMAQIELW373 THPDKYPVGV383 HFLPKKLDEA393 VAEAHLGKLN403 VKLTKLTEKQ 413 AQYLGMSCDG423 PFKPDHYRY
|
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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 .9W1 or .9W12 or .9W13 or :39W1;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:59 or .A:60 or .A:80 or .A:83 or .A:85 or .A:302 or .A:346 or .A:347 or .A:350 or .A:351 or .A:352 or .A:353 or .A:358 or .A:362; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (4s,5s)-4-(6-Amino-9h-Purin-9-Yl)-3-Fluoro-5-Hydroxy-2-(Hydroxymethyl)cyclopent-2-En-1-One | Ligand Info | |||||
| Structure Description | Fluoro-neplanocin A in Human S-Adenosylhomocysteine Hydrolase | PDB:3NJ4 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [6] |
| PDB Sequence |
SDKLPYKVAD
11 IGLAAWGRKA21 LDIAENEMPG31 LMRMRERYSA41 SKPLKGARIA51 GCLHMTVETA 61 VLIETLVTLG71 AEVQWSSCNI81 FSTQDHAAAA91 IAKAGIPVYA101 WKGETDEEYL 111 WCIEQTLYFK121 DGPLNMILDD131 GGDLTNLIHT141 KYPQLLPGIR151 GISEETTTGV 161 HNLYKMMANG171 ILKVPAINVN181 DSVTKSKFDN191 LYGCRESLID201 GIKRATDVMI 211 AGKVAVVAGY221 GDVGKGCAQA231 LRGFGARVII241 TEIDPINALQ251 AAMEGYEVTT 261 MDEACQEGNI271 FVTTTGCIDI281 ILGRHFEQMK291 DDAIVCNIGH301 FDVEIDVKWL 311 NENAVEKVNI321 KPQVDRYRLK331 NGRRIILLAE341 GRLVNLGCAM351 GHPSFVMSNS 361 FTNQVMAQIE371 LWTHPDKYPV381 GVHFLPKKLD391 EAVAEAHLGK401 LNVKLTKLTE 411 KQAQYLGMSC421 DGPFKPDHYR431 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 .AFX or .AFX2 or .AFX3 or :3AFX;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:59 or .A:60 or .A:85 or .A:131 or .A:156 or .A:157 or .A:181 or .A:186 or .A:190 or .A:191 or .A:301 or .A:344 or .A:346 or .A:347 or .A:351 or .A:352 or .A:353 or .A:358 or .A:361 or .A:362; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU54
3.794
HIS55
2.734
THR57
2.766
GLU59
3.144
THR60
3.466
GLN85
4.894
ASP131
2.772
GLU156
2.615
THR157
2.971
ASN181
4.511
LYS186
2.781
ASP190
3.123
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| Ligand Name: 4-[(2,5-Dioxo-2,5-Dihydro-1h-Imidazol-1-Yl)methyl]-N-[2-(Morpholin-4-Yl)-1,3-Benzothiazol-6-Yl]benzamide | Ligand Info | |||||
| Structure Description | The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to benzothiazole inhibitor | PDB:5W4B | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [5] |
| PDB Sequence |
LPYKVADIGL
14 AAWGRKALDI24 AENEMPGLMR34 MRERYSASKP44 LKGARIAGCL54 HMTVETAVLI 64 ETLVTLGAEV74 QWSSCNIFST84 QDHAAAAIAK94 AGIPVYAWKG104 ETDEEYLWCI 114 EQTLYFKDGP124 LNMILDDGGD134 LTNLIHTKYP144 QLLPGIRGIS154 EETTTGVHNL 164 YKMMANGILK174 VPAINVNDSV184 TKSKFDNLYG194 CRESLIDGIK204 RATDVMIAGK 214 VAVVAGYGDV224 GKGCAQALRG234 FGARVIITEI244 DPINALQAAM254 EGYEVTTMDE 264 ACQEGNIFVT274 TTGCIDIILG284 RHFEQMKDDA294 IVCNIGHFDV304 EIDVKWLNEN 314 AVEKVNIKPQ324 VDRYRLKNGR334 RIILLAEGRL344 VNLGCAMGHP354 SFVMSNSFTN 364 QVMAQIELWT374 HPDKYPVGVH384 FLPKKLDEAV394 AEAHLGKLNV404 KLTKLTEKQA 414 QYLGMSCDGP424 FKPDHYRY
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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 .9W4 or .9W42 or .9W43 or :39W4;style chemicals stick;color identity;select .A:55 or .A:57 or .A:59 or .A:60 or .A:80 or .A:82 or .A:83 or .A:324 or .A:343 or .A:347 or .A:348 or .A:351 or .A:352 or .A:353 or .A:358 or .A:362; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-CYCLOPENTANE-1,2-DIOL | Ligand Info | |||||
| Structure Description | Human S-adenosylhomocysteine hydrolase complexed with neplanocin | PDB:1LI4 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [3] |
| PDB Sequence |
DKLPYKVADI
12 GLAAWGRKAL22 DIAENEMPGL32 MRMRERYSAS42 KPLKGARIAG52 CLHMTVETAV 62 LIETLVTLGA72 EVQWSSCNIF82 STQDHAAAAI92 AKAGIPVYAW102 KGETDEEYLW 112 CIEQTLYFKD122 GPLNMILDDG132 GDLTNLIHTK142 YPQLLPGIRG152 ISEETTTGVH 162 NLYKMMANGI172 LKVPAINVND182 SVTKSKFDNL192 YGCRESLIDG202 IKRATDVMIA 212 GKVAVVAGYG222 DVGKGCAQAL232 RGFGARVIIT242 EIDPINALQA252 AMEGYEVTTM 262 DEACQEGNIF272 VTTTGCIDII282 LGRHFEQMKD292 DAIVCNIGHF302 DVEIDVKWLN 312 ENAVEKVNIK322 PQVDRYRLKN332 GRRIILLAEG342 RLVNLGCAMG352 HPSFVMSNSF 362 TNQVMAQIEL372 WTHPDKYPVG382 VHFLPKKLDE392 AVAEAHLGKL402 NVKLTKLTEK 412 QAQYLGMSCD422 GPFKPDHYRY432
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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 .NOC or .NOC2 or .NOC3 or :3NOC;style chemicals stick;color identity;select .A:54 or .A:55 or .A:57 or .A:59 or .A:60 or .A:79 or .A:85 or .A:131 or .A:156 or .A:157 or .A:181 or .A:186 or .A:190 or .A:191 or .A:301 or .A:344 or .A:346 or .A:347 or .A:351 or .A:352 or .A:353 or .A:358 or .A:361 or .A:362; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU54
3.768
HIS55
3.087
THR57
2.672
GLU59
2.928
THR60
3.331
CYS79
4.787
GLN85
4.824
ASP131
2.731
GLU156
2.675
THR157
2.888
ASN181
4.768
LYS186
2.850
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Regulation of S-adenosylhomocysteine hydrolase by lysine acetylation. J Biol Chem. 2014 Nov 7;289(45):31361-72. | ||||
| REF 2 | Discovery and structural analyses of S-adenosyl-L-homocysteine hydrolase inhibitors based on non-adenosine analogs. Bioorg Med Chem. 2015 Aug 1;23(15):4952-4969. | ||||
| REF 3 | Catalytic strategy of S-adenosyl-L-homocysteine hydrolase: transition-state stabilization and the avoidance of abortive reactions. Biochemistry. 2003 Feb 25;42(7):1900-9. | ||||
| REF 4 | Structure determination of selenomethionyl S-adenosylhomocysteine hydrolase using data at a single wavelength. Nat Struct Biol. 1998 May;5(5):369-76. | ||||
| REF 5 | Identification of AHCY inhibitors using novel high-throughput mass spectrometry. Biochem Biophys Res Commun. 2017 Sep 9;491(1):1-7. | ||||
| REF 6 | X-ray crystal structure and binding mode analysis of human S-adenosylhomocysteine hydrolase complexed with novel mechanism-based inhibitors, haloneplanocin A analogues. J Med Chem. 2011 Feb 24;54(4):930-8. | ||||
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