Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T89360 | Target Info | |||
| Target Name | Inosine-5'-monophosphate dehydrogenase 2 (IMPDH2) | ||||
| Synonyms | IMPDH-II; IMPDH 2; IMPD2; IMPD 2; IMP dehydrogenase 2 | ||||
| Target Type | Successful Target | ||||
| Gene Name | IMPDH2 | ||||
| Biochemical Class | CH-OH donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Adenosine triphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | ZKHQWZAMYRWXGA-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 5957 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6UDO Human IMPDH2 treated with ATP, IMP, and 20 mM GTP. Fully compressed filament segment reconstruction. | ||||||
| Method | Electron microscopy | Resolution | 3.21 Å | Mutation | No | [1] |
| PDB Sequence |
YVPDDGLTAQ
21 QLFNCGDGLT31 YNDFLILPGY41 IDFTADQVDL51 TSALTKKITL61 KTPLVSSPMD 71 TVTEAGMAIA81 MALTGGIGFI91 HHNCTPEFQA101 NEVRKVKKYE111 QGFITDPVVL 121 SPKDRVRDVF131 EAKARHGFCG141 IPITDTGRMG151 SRLVGIISSR161 DIDFLKEEEH 171 DCFLEEIMTK181 REDLVVAPAG191 ITLKEANEIL201 QRSKKGKLPI211 VNEDDELVAI 221 IARTDLKKNR231 DYPLASKDAK241 KQLLCGAAIG251 THEDDKYRLD261 LLAQAGVDVV 271 VLDSSQGNSI281 FQINMIKYIK291 DKYPNLQVIG301 GNVVTAAQAK311 NLIDAGVDAL 321 RVGMGSGSIC331 ITQEVLACGR341 PQATAVYKVS351 EYARRFGVPV361 IADGGIQNVG 371 HIAKALALGA381 STVMMGSLLA391 ATTEAPGEYF401 FSDGIRLKKY411 RGMGSLDAMI 437 KVAQGVSGAV447 QDKGSIHKFV457 PYLIAGIQHS467 CQDIGAKSLT477 QVRAMMYSGE 487 LKFEKRTSSA497 QVEGGVHSLH507 SYEKRLF
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| PDB ID: 6U9O Human IMPDH2 treated with ATP, IMP, NAD+, and 2 mM GTP. Fully compressed filament segment reconstruction. | ||||||
| Method | Electron microscopy | Resolution | 3.36 Å | Mutation | No | [1] |
| PDB Sequence |
SYVPDDGLTA
20 QQLFNCGDGL30 TYNDFLILPG40 YIDFTADQVD50 LTSALTKKIT60 LKTPLVSSPM 70 DTVTEAGMAI80 AMALTGGIGF90 IHHNCTPEFQ100 ANEVRKVKKY110 EQGFITDPVV 120 LSPKDRVRDV130 FEAKARHGFC140 GIPITDTGRM150 GSRLVGIISS160 RDIDFLKEEE 170 HDCFLEEIMT180 KREDLVVAPA190 GITLKEANEI200 LQRSKKGKLP210 IVNEDDELVA 220 IIARTDLKKN230 RDYPLASKDA240 KKQLLCGAAI250 GTHEDDKYRL260 DLLAQAGVDV 270 VVLDSSQGNS280 IFQINMIKYI290 KDKYPNLQVI300 GGNVVTAAQA310 KNLIDAGVDA 320 LRVGMGSGSI330 CITQEVLACG340 RPQATAVYKV350 SEYARRFGVP360 VIADGGIQNV 370 GHIAKALALG380 ASTVMMGSLL390 AATTEAPGEY400 FFSDGIRLKK410 YRGMGSLDAM 420 IKVAQGVSGA446 VQDKGSIHKF456 VPYLIAGIQH466 SCQDIGAKSL476 TQVRAMMYSG 486 ELKFEKRTSS496 AQVEGGVHSL506 HSYEKRLF
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| PDB ID: 6UA4 Human IMPDH2 treated with ATP, IMP, NAD+, and 2 mM GTP. Bent (3/4 compressed, 1/4 extended) segment reconstruction. | ||||||
| Method | Electron microscopy | Resolution | 3.65 Å | Mutation | No | [1] |
| PDB Sequence |
SYVPDDGLTA
20 QQLFNCGDGL30 TYNDFLILPG40 YIDFTADQVD50 LTSALTKKIT60 LKTPLVSSPM 70 DTVTEAGMAI80 AMALTGGIGF90 IHHNCTPEFQ100 ANEVRKVKKY110 EQGFITDPVV 120 LSPKDRVRDV130 FEAKARHGFC140 GIPITDTGRM150 GSRLVGIISS160 RDIDFLKEEE 170 HDCFLEEIMT180 KREDLVVAPA190 GITLKEANEI200 LQRSKKGKLP210 IVNEDDELVA 220 IIARTDLKKN230 RDYPLASKDA240 KKQLLCGAAI250 GTHEDDKYRL260 DLLAQAGVDV 270 VVLDSSQGNS280 IFQINMIKYI290 KDKYPNLQVI300 GGNVVTAAQA310 KNLIDAGVDA 320 LRVGMGSGSI330 CITQEVLACG340 RPQATAVYKV350 SEYARRFGVP360 VIADGGIQNV 370 GHIAKALALG380 ASTVMMGSLL390 AATTEAPGEY400 FFSDGIRLKK410 YRGMGSLDAM 420 IKVAQGVSGA446 VQDKGSIHKF456 VPYLIAGIQH466 SCQDIGAKSL476 TQVRAMMYSG 486 ELKFEKRTSS496 AQVEGGVHSL506 HSYEKRLF
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| PDB ID: 6UAJ Human IMPDH2 treated with ATP, IMP, NAD+, and 2 mM GTP. Free canonical octamer reconstruction. | ||||||
| Method | Electron microscopy | Resolution | 3.84 Å | Mutation | No | [1] |
| PDB Sequence |
TSYVPDDGLT
19 AQQLFNCGDG29 LTYNDFLILP39 GYIDFTADQV49 DLTSALTKKI59 TLKTPLVSSP 69 MDTVTEAGMA79 IAMALTGGIG89 FIHHNCTPEF99 QANEVRKVKK109 YEQGFITDPV 119 VLSPKDRVRD129 VFEAKARHGF139 CGIPITDTGR149 MGSRLVGIIS159 SRDIDFLKEE 169 EHDCFLEEIM179 TKREDLVVAP189 AGITLKEANE199 ILQRSKKGKL209 PIVNEDDELV 219 AIIARTDLKK229 NRDYPLASKD239 AKKQLLCGAA249 IGTHEDDKYR259 LDLLAQAGVD 269 VVVLDSSQGN279 SIFQINMIKY289 IKDKYPNLQV299 IGGNVVTAAQ309 AKNLIDAGVD 319 ALRVGMGSGS329 ICITQEVLAC339 GRPQATAVYK349 VSEYARRFGV359 PVIADGGIQN 369 VGHIAKALAL379 GASTVMMGSL389 LAATTEAPGE399 YFFSDGIRLK409 KYRGMGSLDA 419 MIKVAQGVSG445 AVQDKGSIHK455 FVPYLIAGIQ465 HSCQDIGAKS475 LTQVRAMMYS 485 GELKFEKRTS495 SAQVEGGVHS505 LHSYEKRLF
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:141 or .A:157 or .A:158 or .A:159 or .A:160 or .A:161 or .A:180 or .A:184 or .A:185 or .A:186 or .A:206 or .A:207 or .A:208 or .A:209 or .A:210 or .A:224; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 6U8R Human IMPDH2 treated with ATP, IMP, and NAD+. Bent (1/4 compressed, 3/4 extended) segment reconstruction. | ||||||
| Method | Electron microscopy | Resolution | 3.91 Å | Mutation | No | [1] |
| PDB Sequence |
SYVPDDGLTA
20 QQLFNCGDGL30 TYNDFLILPG40 YIDFTADQVD50 LTSALTKKIT60 LKTPLVSSPM 70 DTVTEAGMAI80 AMALTGGIGF90 IHHNCTPEFQ100 ANEVRKVKKY110 EQGFITDPVV 120 LSPKDRVRDV130 FEAKARHGFC140 GIPITDTGRM150 GSRLVGIISS160 RDIDFLKEEE 170 HDCFLEEIMT180 KREDLVVAPA190 GITLKEANEI200 LQRSKKGKLP210 IVNEDDELVA 220 IIARTDLKKN230 RDYPLASKDA240 KKQLLCGAAI250 GTHEDDKYRL260 DLLAQAGVDV 270 VVLDSSQGNS280 IFQINMIKYI290 KDKYPNLQVI300 GGNVVTAAQA310 KNLIDAGVDA 320 LRVGMGSGSI330 CITQEVLACG340 RPQATAVYKV350 SEYARRFGVP360 VIADGGIQNV 370 GHIAKALALG380 ASTVMMGSLL390 AATTEAPGEY400 FFSDGIRLKK410 YRGMGSLDAM 420 IKVAQGVSGA446 VQDKGSIHKF456 VPYLIAGIQH466 SCQDIGAKSL476 TQVRAMMYSG 486 ELKFEKRTSS496 AQVEGGVHSL506 HSYEKRLF
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:110 or .A:115 or .A:118 or .A:119 or .A:134 or .A:138 or .A:139 or .A:140 or .A:141 or .A:142 or .A:143 or .A:157 or .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:180 or .A:184 or .A:185 or .A:186 or .A:206 or .A:207 or .A:208 or .A:209 or .A:221 or .A:223 or .A:224 or .A:225 or .A:226; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR110
4.421
ILE115
3.364
PRO118
3.284
VAL119
4.489
LYS134
4.192
GLY138
3.021
PHE139
3.253
CYS140
3.091
GLY141
3.032
ILE142
3.386
PRO143
4.593
ILE157
3.472
ILE158
4.384
SER159
2.433
SER160
2.928
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| PDB ID: 6UA2 Human IMPDH2 treated with ATP, IMP, NAD+, and 2 mM GTP. Bent (2/4 compressed, 2/4 extended) segment reconstruction. | ||||||
| Method | Electron microscopy | Resolution | 4.20 Å | Mutation | No | [1] |
| PDB Sequence |
SYVPDDGLTA
20 QQLFNCGDGL30 TYNDFLILPG40 YIDFTADQVD50 LTSALTKKIT60 LKTPLVSSPM 70 DTVTEAGMAI80 AMALTGGIGF90 IHHNCTPEFQ100 ANEVRKVKKY110 EQGFITDPVV 120 LSPKDRVRDV130 FEAKARHGFC140 GIPITDTGRM150 GSRLVGIISS160 RDIDFLKEEE 170 HDCFLEEIMT180 KREDLVVAPA190 GITLKEANEI200 LQRSKKGKLP210 IVNEDDELVA 220 IIARTDLKKN230 RDYPLASKDA240 KKQLLCGAAI250 GTHEDDKYRL260 DLLAQAGVDV 270 VVLDSSQGNS280 IFQINMIKYI290 KDKYPNLQVI300 GGNVVTAAQA310 KNLIDAGVDA 320 LRVGMGSGSI330 CITQEVLACG340 RPQATAVYKV350 SEYARRFGVP360 VIADGGIQNV 370 GHIAKALALG380 ASTVMMGSLL390 AATTEAPGEY400 FFSDGIRLKK410 YRGMGSLDAM 420 IKVAQGVSGA446 VQDKGSIHKF456 VPYLIAGIQH466 SCQDIGAKSL476 TQVRAMMYSG 486 ELKFEKRTSS496 AQVEGGVHSL506 HSYEKRLF
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:157 or .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:180 or .A:184 or .A:185 or .A:186 or .A:206 or .A:207 or .A:208 or .A:210; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 6UC2 Human IMPDH2 treated with ATP and 2 mM GTP. Free canonical octamer reconstruction. | ||||||
| Method | Electron microscopy | Resolution | 4.48 Å | Mutation | No | [1] |
| PDB Sequence |
SYVPDDGLTA
20 QQLFNCGDGL30 TYNDFLILPG40 YIDFTADQVD50 LTSALTKKIT60 LKTPLVSSPM 70 DTVTEAGMAI80 AMALTGGIGF90 IHHNCTPEFQ100 ANEVRKVKKY110 EQGFITDPVV 120 LSPKDRVRDV130 FEAKARHGFC140 GIPITDTGRM150 GSRLVGIISS160 RDIDFLKEEE 170 HDCFLEEIMT180 KREDLVVAPA190 GITLKEANEI200 LQRSKKGKLP210 IVNEDDELVA 220 IIARTDLKKN230 RDYPLASKDA240 KKQLLCGAAI250 GTHEDDKYRL260 DLLAQAGVDV 270 VVLDSSQGNS280 IFQINMIKYI290 KDKYPNLQVI300 GGNVVTAAQA310 KNLIDAGVDA 320 LRVGMGSTQE335 VLACGRPQAT345 AVYKVSEYAR355 RFGVPVIADG365 GIQNVGHIAK 375 ALALGASTVM385 MGSLLAATTE395 APGEYFFSDG405 IRLKKYRGAV447 QDKGSIHKFV 457 PYLIAGIQHS467 CQDIGAKSLT477 QVRAMMYSGE487 LKFEKRTSSA497 QVE |
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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 .ATP or .ATP2 or .ATP3 or :3ATP;style chemicals stick;color identity;select .A:157 or .A:158 or .A:159 or .A:160 or .A:161 or .A:162 or .A:180 or .A:184 or .A:185 or .A:186 or .A:187 or .A:206 or .A:208 or .A:209 or .A:210; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Cryo-EM structures demonstrate human IMPDH2 filament assembly tunes allosteric regulation. Elife. 2020 Jan 30;9:e53243. | ||||
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