Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T62265 | Target Info | |||
| Target Name | Deoxyhypusine synthase (DHPS) | ||||
| Synonyms | DHS | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | DHPS | ||||
| Biochemical Class | Alkyl aryl transferase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Spermidine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Deoxyhypusine Synthase in complex with spermidine and NAD | PDB:6XXJ | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [1] |
| PDB Sequence |
EAPAGALAAV
17 LKHSSTLPPE27 STQVRGYDFN37 RGVNYRALLE47 AFGTTGFQAT57 NFGRAVQQVN 67 AMIEKKLEPL77 SQDEDQHADL87 TQSRRPLTSC97 TIFLGYTSNL107 ISSGIRETIR 117 YLVQHNMVDV127 LVTTAGGVEE137 DLIKCLAPTY147 LGEFSLRGKE157 LRENGINRIG 167 NLLVPNENYK178 FEDWLMPILD188 QMVMEQNTEG198 VKWTPSKMIA208 RLGKEINNPE 218 SVYYWAQKNH228 IPVFSPALTD238 GSLGDMIFFH248 SYKNPGLVLD258 IVEDLRLINT 268 QAIFAKCTGM278 IILGGGVVKH288 HIANANLMRN298 GADYAVYINT308 AQEFDGSDSG 318 ARPDEAVSWG328 KIRVDAQPVK338 VYADASLVFP348 LLVAETFAQK358 MDAFM |
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Deoxyhypusine Synthase in complex with spermidine and NAD | PDB:6XXJ | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [1] |
| PDB Sequence |
EAPAGALAAV
17 LKHSSTLPPE27 STQVRGYDFN37 RGVNYRALLE47 AFGTTGFQAT57 NFGRAVQQVN 67 AMIEKKLEPL77 SQDEDQHADL87 TQSRRPLTSC97 TIFLGYTSNL107 ISSGIRETIR 117 YLVQHNMVDV127 LVTTAGGVEE137 DLIKCLAPTY147 LGEFSLRGKE157 LRENGINRIG 167 NLLVPNENYK178 FEDWLMPILD188 QMVMEQNTEG198 VKWTPSKMIA208 RLGKEINNPE 218 SVYYWAQKNH228 IPVFSPALTD238 GSLGDMIFFH248 SYKNPGLVLD258 IVEDLRLINT 268 QAIFAKCTGM278 IILGGGVVKH288 HIANANLMRN298 GADYAVYINT308 AQEFDGSDSG 318 ARPDEAVSWG328 KIRVDAQPVK338 VYADASLVFP348 LLVAETFAQK358 MDAFM |
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THR104
3.382
SER105
3.465
ASN106
2.864
LEU107
3.710
SER109
3.098
THR131
2.515
ALA132
3.100
GLY133
3.072
GLU136
3.504
GLU137
3.022
ILE166
3.956
ALA235
4.973
ASP238
2.502
GLY239
4.062
LEU281
4.971
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Putrescine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Deoxyhypusine Synthase in complex with putrescine | PDB:6XXM | ||||
| Method | X-ray diffraction | Resolution | 1.67 Å | Mutation | No | [1] |
| PDB Sequence |
> Chain A
EAPAGALAAV 17 LKHSSTLPPE27 STQVRGYDFN37 RGVNYRALLE47 AFGTTGFQAT57 NFGRAVQQVN 67 AMIEKKLEPL77 SQDEDQHADL87 TQSRRPLTSC97 TIFLGYTSNL107 ISSGIRETIR 117 YLVQHNMVDV127 LVTTAGGVEE137 DLIKCLAPTY147 LGEFSLRGKE157 LRENGINRIG 167 NLLVPNENYK178 FEDWLMPILD188 QMVMEQNTEG198 VKWTPSKMIA208 RLGKEINNPE 218 SVYYWAQKNH228 IPVFSPALTD238 GSLGDMIFFH248 SYKNPGLVLD258 IVEDLRLINT 268 QAIFAKCTGM278 IILGGGVVKH288 HIANANLMRN298 GADYAVYINT308 AQEFDGSDSG 318 ARPDEAVSWG328 KIRVDAQPVK338 VYADASLVFP348 LLVAETFAQK358 MDAFM > Chain B STQVRGYDFN 37 RGVNYRALLE47 AFGTTGFQAT57 NFGRAVQQVN67 AMIEKKLEPL77 SQDEDQHADL 87 TQSRRPLTSC97 TIFLGYTSNL107 ISSGIRETIR117 YLVQHNMVDV127 LVTTAGGVEE 137 DLIKCLAPTY147 LGEFSLRGKE157 LRENGINRIG167 NLLVPNENYK178 FEDWLMPILD 188 QMVMEQNTEG198 VKWTPSKMIA208 RLGKEINNPE218 SVYYWAQKNH228 IPVFSPALTD 238 GSLGDMIFFH248 SYKNPGLVLD258 IVEDLRLINT268 QAIFAKTGMI279 ILGGGVVKHH 289 IANANLMRNG299 ADYAVYINTA309 QEFDGSDSGA319 RPDEAVSWGK329 IRVDAQPVKV 339 YADASLVFPL349 LVAETFAQKM359 DAFM
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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 .PUT or .PUT2 or .PUT3 or :3PUT;style chemicals stick;color identity;select .A:133 or .A:136 or .A:137 or .A:140 or .A:166 or .A:176 or .A:238 or .A:239 or .A:240 or .A:243 or .A:288 or .A:292 or .A:295 or .A:327 or .A:329 or .B:288 or .B:292 or .B:295 or .B:296 or .B:327 or .B:329 or .B:105 or .B:133 or .B:136 or .B:137 or .B:140 or .B:166 or .B:176 or .B:238 or .B:239 or .B:240 or .B:243; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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GLY133[A]
3.002
GLU136[A]
2.094
GLU137[A]
2.080
ILE140[A]
4.639
ILE166[A]
4.385
TYR176[A]
2.830
ASP238[A]
4.622
GLY239[A]
2.500
SER240[A]
2.264
ASP243[A]
2.210
HIS288[A]
2.599
ASN292[A]
1.913
LEU295[A]
2.555
TRP327[A]
2.477
LYS329[A]
3.325
HIS288[B]
3.030
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| Ligand Name: Oxamic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Deoxyhypusine Synthase in complex with spermine | PDB:6XXL | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [1] |
| PDB Sequence |
ESTQVRGYDF
36 NRGVNYRALL46 EAFGTTGFQA56 TNFGRAVQQV66 NAMIEKKLEP76 LSQDEDQHAD 86 LTQSRRPLTS96 CTIFLGYTSN106 LISSGIRETI116 RYLVQHNMVD126 VLVTTAGGVE 136 EDLIKCLAPT146 YLGEFSLRGK156 ELRENGINRI166 GNLLVPNENY176 KFEDWLMPIL 187 DQMVMEQNTE197 GVKWTPSKMI207 ARLGKEINNP217 ESVYYWAQKN227 HIPVFSPALT 237 DGSLGDMIFF247 HSYKNPGLVL257 DIVEDLRLIN267 TQAIFAKCTG277 MIILGGGVVK 287 HHIANANLMR297 NGADYAVYIN307 TAQEFDGSDS317 GARPDEAVSW327 GKIRVDAQPV 337 KVYADASLVF347 PLLVAETFAQ357 KMDAFM
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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 .OXM or .OXM2 or .OXM3 or :3OXM;style chemicals stick;color identity;select .A:29 or .A:50 or .A:51 or .A:57 or .A:60 or .A:61 or .A:64 or .A:142 or .A:143 or .A:182 or .A:213 or .A:214 or .A:215 or .A:216; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Spermine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Deoxyhypusine Synthase in complex with spermine | PDB:6XXL | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [1] |
| PDB Sequence |
ESTQVRGYDF
36 NRGVNYRALL46 EAFGTTGFQA56 TNFGRAVQQV66 NAMIEKKLEP76 LSQDEDQHAD 86 LTQSRRPLTS96 CTIFLGYTSN106 LISSGIRETI116 RYLVQHNMVD126 VLVTTAGGVE 136 EDLIKCLAPT146 YLGEFSLRGK156 ELRENGINRI166 GNLLVPNENY176 KFEDWLMPIL 187 DQMVMEQNTE197 GVKWTPSKMI207 ARLGKEINNP217 ESVYYWAQKN227 HIPVFSPALT 237 DGSLGDMIFF247 HSYKNPGLVL257 DIVEDLRLIN267 TQAIFAKCTG277 MIILGGGVVK 287 HHIANANLMR297 NGADYAVYIN307 TAQEFDGSDS317 GARPDEAVSW327 GKIRVDAQPV 337 KVYADASLVF347 PLLVAETFAQ357 KMDAFM
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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 .SPM or .SPM2 or .SPM3 or :3SPM;style chemicals stick;color identity;select .A:288 or .A:292 or .A:295 or .A:315 or .A:316 or .A:319 or .A:323 or .A:327 or .A:329; 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-Guanidinium-7-Aminoheptane | Ligand Info | |||||
| Structure Description | 1.65 Angstrom ternary complex of Deoxyhypusine synthase with cofactor NAD and spermidine mimic inhibitor GC7 | PDB:6P4V | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [2] |
| PDB Sequence |
STQVRGYDFN
37 RGVNYRALLE47 AFGTTGFQAT57 NFGRAVQQVN67 AMIEKKLEPL77 SQDEDQHADL 87 TQSRRPLTSC97 TIFLGYTSNL107 ISSGIRETIR117 YLVQHNMVDV127 LVTTAGGVEE 137 DLIKCLAPTY147 LGEFSLRGKE157 LRENGINRIG167 NLLVPNENYC177 KFEDWLMPIL 187 DQMVMEQNTE197 GVKWTPSKMI207 ARLGKEINNP217 ESVYYWAQKN227 HIPVFSPALT 237 DGSLGDMIFF247 HSYKNPGLVL257 DIVEDLRLIN267 TQAIFAKCTG277 MIILGGGVVK 287 HHIANANLMR297 NGADYAVYIN307 TAQEFDGSDS317 GARPDEAVSW327 GKIRVDAQPV 337 KVYADASLVF347 PLLVAETFAQ357 KMDAFM
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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 .GC7 or .GC72 or .GC73 or :3GC7;style chemicals stick;color identity;select .A:288 or .A:292 or .A:295 or .A:314 or .A:315 or .A:316 or .A:319 or .A:323 or .A:327 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Thiocysteine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Deoxyhypusine Synthase in complex with spermidine and NAD | PDB:6XXJ | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [1] |
| PDB Sequence |
EAPAGALAAV
17 LKHSSTLPPE27 STQVRGYDFN37 RGVNYRALLE47 AFGTTGFQAT57 NFGRAVQQVN 67 AMIEKKLEPL77 SQDEDQHADL87 TQSRRPLTSC97 TIFLGYTSNL107 ISSGIRETIR 117 YLVQHNMVDV127 LVTTAGGVEE137 DLIKCLAPTY147 LGEFSLRGKE157 LRENGINRIG 167 NLLVPNENYK178 FEDWLMPILD188 QMVMEQNTEG198 VKWTPSKMIA208 RLGKEINNPE 218 SVYYWAQKNH228 IPVFSPALTD238 GSLGDMIFFH248 SYKNPGLVLD258 IVEDLRLINT 268 QAIFAKCTGM278 IILGGGVVKH288 HIANANLMRN298 GADYAVYINT308 AQEFDGSDSG 318 ARPDEAVSWG328 KIRVDAQPVK338 VYADASLVFP348 LLVAETFAQK358 MDAFM |
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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 .CSS or .CSS2 or .CSS3 or :3CSS;style chemicals stick;color identity;select .A:173 or .A:174 or .A:175 or .A:176 or .A:178 or .A:179 or .A:180 or .A:181; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-BROMO-N-(1H-INDOL-4-YL)-1-BENZOTHIOPHENE-2-CARBOXAMIDE | PDB:6PGR | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
ALAAVLKHSS
22 ESTQVRGYDF36 NRGVNYRALL46 EAFGTTGFQA56 TNFGRAVQQV66 NAMIEKKLEP 76 LSQDEDQHAD86 LTQSRRPLTS96 CTIFLGYTSN106 LISSGIRETI116 RYLVQHNMVD 126 VLVTTAGGVE136 EDLIKCLAPT146 YLGEFSLRGK156 ELRENGINRI166 GNLLVPNENY 176 CKFEDWLMPI186 LDQMVMEQNT196 EGVKWTPSKM206 IARLGKEINN216 PESVYYWAQK 226 NHIPVFSPAL236 TDGSLGDMIF246 FHSYKNPGLV256 LDIVEDLRLI266 NTQAIFAKCT 276 GMIILGGGVV286 KHHIANANLM296 RNGADYAVYI306 NTAQEFDGSD316 SGARPDEAVS 326 WGKIRVDAQP336 VKVYADASLV346 FPLLVAETFA356 QKMDAFM
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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 .8XY or .8XY2 or .8XY3 or :38XY;style chemicals stick;color identity;select .A:100 or .A:102 or .A:103 or .A:104 or .A:129 or .A:130 or .A:131 or .A:263 or .A:266 or .A:267 or .A:270 or .A:280 or .A:281 or .A:282 or .A:283 or .A:284 or .A:285 or .A:286 or .A:288 or .A:290 or .A:329; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE100
3.874
GLY102
3.977
TYR103
3.640
THR104
3.734
VAL129
3.354
THR130
4.068
THR131
4.011
LEU263
3.940
ILE266
3.539
ASN267
2.798
ALA270
4.192
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| Ligand Name: 6-[(2R)-1-amino-4-methylpentan-2-yl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one | Ligand Info | |||||
| Structure Description | Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-[(2R)-1-AMINO-4-METHYLPENTAN-2-YL]-3-(PYRIDIN-3-YL)-4H,5H,6H,7H-THIENO[2,3-C]PYRIDIN-7-ONE | PDB:6WL6 | ||||
| Method | X-ray diffraction | Resolution | 2.12 Å | Mutation | No | [3] |
| PDB Sequence |
STQVRGYDFN
37 RGVNYRALLE47 AFGTTGFQAT57 NFGRAVQQVN67 AMIEKKLEPL77 SQDEDQRRPL 94 TSCTIFLGYT104 SNLISSGIRE114 TIRYLVQHNM124 VDVLVTTAGG134 VEEDLIKCLA 144 PTYLGEFGIN164 RIGNLLVPNE174 NYCKFEDWLM184 PILDQMVMEQ194 NTEGVKWTPS 204 KMIARLGKEI214 NNPESVYYWA224 QKNHIPVFSP234 ALTDGSLGDM244 IFFHSYKNPG 254 LVLDIVEDLR264 LINTQAIFAK274 CTGMIILGGG284 VVKGADYAVY305 INTAQEFDGS 315 QPVKVYADAS344 LVFPLLVAET354 FAQKMDAFM
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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 .91A or .91A2 or .91A3 or :391A;style chemicals stick;color identity;select .A:237 or .A:238 or .A:239 or .A:243; 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-[(1R)-2-amino-1-phenylethyl]-3-(pyridin-3-yl)-5,6-dihydrothieno[2,3-c]pyridin-7(4H)-one | Ligand Info | |||||
| Structure Description | Cocomplex structure of Deoxyhypusine synthase with inhibitor 6-[(1R)-2-AMINO-1-PHENYLETHYL]-3-(PYRIDIN-3-YL)-4H,5H,6H,7H-THIENO[2,3-C]PYRIDIN-7-ONE | PDB:6WKZ | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [3] |
| PDB Sequence |
STQVRGYDFN
37 RGVNYRALLE47 AFGTTGFQAT57 NFGRAVQQVN67 AMIEKKLEPL77 SQDEDQRPLT 95 SCTIFLGYTS105 NLISSGIRET115 IRYLVQHNMV125 DVLVTTAGGV135 EEDLIKCLAP 145 TYLGEFLREN161 GINRIGNLLV171 PNENYCKFED181 WLMPILDQMV191 MEQNTEGVKW 201 TPSKMIARLG211 KEINNPESVY221 YWAQKNHIPV231 FSPALTDGSL241 GDMIFFHSYK 251 NPGLVLDIVE261 DLRLINTQAI271 FAKCTGMIIL281 GGGVVKHHGA300 DYAVYINTAQ 310 EFDGSQPVKV339 YADASLVFPL349 LVAETFAQKM359 DAFM
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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 .8Y1 or .8Y12 or .8Y13 or :38Y1;style chemicals stick;color identity;select .A:237 or .A:238 or .A:239 or .A:243; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Half Way to Hypusine-Structural Basis for Substrate Recognition by Human Deoxyhypusine Synthase. Biomolecules. 2020 Mar 30;10(4):522. | ||||
| REF 2 | Discovery of Novel Allosteric Inhibitors of Deoxyhypusine Synthase. J Med Chem. 2020 Mar 26;63(6):3215-3226. | ||||
| REF 3 | New Series of Potent Allosteric Inhibitors of Deoxyhypusine Synthase. ACS Med Chem Lett. 2020 Jul 30;11(8):1645-1652. | ||||
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