Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T40111 | Target Info | |||
| Target Name | Inosine-5'-monophosphate dehydrogenase 1 (IMPDH1) | ||||
| Synonyms | Superoxide-inducible protein 12; SOI12; Probable inosine-5'-monophosphate dehydrogenase IMD1; NAD-dependent inosine monophosphate dehydrogenase; Inosine dehydrogenase; IMPDH-I; IMPDH 1; IMPDH; IMPD1; IMPD 1; IMPD; IMP dehydrogenase 1; IMP dehydrogenase | ||||
| Target Type | Successful Target | ||||
| Gene Name | IMPDH1 | ||||
| Biochemical Class | CH-OH donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||
| Canonical SMILES | C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N | ||||
| InChI | 1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 | ||||
| InChIKey | BAWFJGJZGIEFAR-NNYOXOHSSA-N | ||||
| PubChem Compound ID | 5892 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7RER HUMAN IMPDH1 TREATED WITH ATP, IMP, AND NAD+ | ||||||
| Method | Electron microscopy | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
MADYLISGGT
10 GYVPEDGLTA20 QQLFASADGL30 TYNDFLILPG40 FIDFIADEVD50 LTSALTRKIT 60 LKTPLISSPM70 DTVTEADMAI80 AMALMGGIGF90 IHHNCTPEFQ100 ANEVRKVKKF 110 EQGFNRDYPL235 ASKDSQKQLL245 CGAAVGTRED255 DKYRLDLLTQ265 AGVDVIVLDS 275 SQGNSVYQIA285 MVHYIKQKYP295 HLQVIGGNVV305 TAAQAKNLID315 AGVDGLRVGM 325 GCGSICITQE335 VMACGRPQGT345 AVYKVAEYAR355 RFGVPIIADG365 GIQTVGHVVK 375 ALALGASTVM385 MGSLLAATTE395 APGEYFFSDG405 VRLKKYRGMG415 SLDAMEKSSD 435 KVKIAQGVSG445 SIQDKGSIQK455 FVPYLIAGIQ465 HGCQDIGARS475 LSVLRSMMYS 485 GELKFEKRTM495 SAQIEGGVHG505 LHSYEKRLY
|
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|
|
PRO69
4.464
HIS93
4.061
ALA249
4.943
THR252
1.896
ARG253
2.594
GLU254
4.583
ASP274
1.629
SER275
1.684
SER276
1.619
GLN277
3.679
SER280
4.269
TYR282
2.635
|
|||||
| PDB ID: 7RES HUMAN IMPDH1 TREATED WITH ATP, IMP, AND NAD+, OCTAMER-CENTERED | ||||||
| Method | Electron microscopy | Resolution | 3.05 Å | Mutation | No | [1] |
| PDB Sequence |
GGTGYVPEDG
17 LTAQQLFASA27 DGLTYNDFLI37 LPGFIDFIAD47 EVDLTSALTR57 KITLKTPLIS 67 SPMDTVTEAD77 MAIAMALMGG87 IGFIHHNCTP97 EFQANEVRKV107 KKFEQGFITD 117 PVVLSPSHTV127 GDVLEAKMRH137 GFSGIPITET147 GTLVGIVTSR161 DIDFLAEKDV 178 MTPRIELVVA188 PAGVTLKEAN198 EILQRSKKGK208 LPIVNDCDEL218 VAIIARTDLK 228 KNRDYPLASK238 DSQKQLLCGA248 AVGTREDDKY258 RLDLLTQAGV268 DVIVLDSSQG 278 NSVYQIAMVH288 YIKQKYPHLQ298 VIGGNVVTAA308 QAKNLIDAGV318 DGLRVGMGCG 328 SICITQEVMA338 CGRPQGTAVY348 KVAEYARRFG358 VPIIADGGIQ368 TVGHVVKALA 378 LGASTVMMGS388 LLAATTEAPG398 EYFFSDGVRL408 KKYRGMGSLD418 AMEKVKIAQG 442 VSGSIQDKGS452 IQKFVPYLIA462 GIQHGCQDIG472 ARSLSVLRSM482 MYSGELKFEK 492 RTMSAQIEGG502 VHGLHSYEKR512 LY
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|
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| PDB ID: 7RGL HUMAN RETINAL VARIANT IMPDH1(546) TREATED WITH ATP, IMP, NAD+, INTERFACE-CENTERED | ||||||
| Method | Electron microscopy | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
MADYLISGGT
10 GYVPEDGLTA20 QQLFASADGL30 TYNDFLILPG40 FIDFIADEVD50 LTSALTRKIT 60 LKTPLISSPM70 DTVTEADMAI80 AMALMGGIGF90 IHHNCTPEFQ100 ANEVRKVKKF 110 EQGFITDPVA188 PAGVTLKEAN198 KLPILVAIIA223 RTDLKKNRDY233 PLASKDSQKQ 243 LLCGAAVGTR253 EDDKYRLDLL263 TQAGVDVIVL273 DSSQGNSVYQ283 IAMVHYIKQK 293 YPHLQVIGGN303 VVTAAQAKNL313 IDAGVDGLRV323 GMGCGSICIT333 QEVMACGRPQ 343 GTAVYKVAEY353 ARRFGVPIIA363 DGGIQTVGHV373 VKALALGAST383 VMMGSLLAAT 393 TEAPGEYFFS403 DGVRLKKYRG413 MGSLDAMEVK438 IAQGVSGSIQ448 DKGSIQKFVP 458 YLIAGIQHGC468 QDIGARSLSV478 LRSMMYSGEL488 KFEKRTMSAQ498 IEGGVHGLHS 508 YTFLPF
|
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|
|
PRO69
4.835
HIS93
3.410
THR252
2.202
ARG253
2.042
GLU254
3.996
ASP274
1.901
SER275
2.949
SER276
2.121
GLN277
3.873
SER280
4.288
TYR282
2.912
ASN303
2.819
|
|||||
| PDB ID: 7RGM HUMAN RETINAL VARIANT IMPDH1(546) TREATED WITH ATP, IMP, NAD+, OCTAMER-CENTERED | ||||||
| Method | Electron microscopy | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
GYVPEDGLTA
20 QQLFASADGL30 TYNDFLILPG40 FIDFIADEVD50 LTSALTRKIT60 LKTPLISSPM 70 DTVTEADMAI80 AMALMGGIGF90 IHHNCTPEFQ100 ANEVRKVKKF110 EQGFITDPVV 120 LSPSHTVGDV130 LEAKMRHGFS140 GIPITETGTM150 GSKLVGIVTS160 RDIDFLAEKD 170 HTTLVMTPRI183 ELVVAPAGVT193 LKEANEILQR203 SKKGKLPIVN213 DCDELVAIIA 223 RTDLKKNRDY233 PLASKDSQKQ243 LLCGAAVGTR253 EDDKYRLDLL263 TQAGVDVIVL 273 DSSQGNSVYQ283 IAMVHYIKQK293 YPHLQVIGGN303 VVTAAQAKNL313 IDAGVDGLRV 323 GMGCGSICIT333 QEVMACGRPQ343 GTAVYKVAEY353 ARRFGVPIIA363 DGGIQTVGHV 373 VKALALGAST383 VMMGSLLAAT393 TEAPGEYFFS403 DGVRLKKYRG413 MGSLDAMEKV 437 KIAQGVSGSI447 QDKGSIQKFV457 PYLIAGIQHG467 CQDIGARSLS477 VLRSMMYSGE 487 LKFEKRTMSA497 QIEGGVHGLH507 SYTF
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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:69 or .A:93 or .A:252 or .A:253 or .A:254 or .A:274 or .A:275 or .A:276 or .A:277 or .A:280 or .A:282 or .A:303 or .A:322 or .A:324 or .A:325 or .A:326 or .A:327 or .A:328 or .A:331 or .A:333 or .A:364 or .A:414 or .A:415 or .A:441; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PRO69
4.782
HIS93
2.877
THR252
1.891
ARG253
2.360
GLU254
4.291
ASP274
1.626
SER275
2.252
SER276
1.877
GLN277
4.369
SER280
3.991
TYR282
2.532
ASN303
3.147
|
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| PDB ID: 7RGI HUMAN RETINAL VARIANT IMPDH1(546) TREATED WITH GTP, ATP, IMP, NAD+; INTERFACE-CENTERED | ||||||
| Method | Electron microscopy | Resolution | 3.60 Å | Mutation | No | [1] |
| PDB Sequence |
GYVPEDGLTA
20 QQLFASADGL30 TYNDFLILPG40 FIDFIADEVD50 LTSALTRKIT60 LKTPLISSPM 70 DTVTEADMAI80 AMALMGGIGF90 IHHNCTPEFQ100 ANEVRKVKKF110 EQGFITDPII 222 ARTDLKKNRD232 YPLASKDSQK242 QLLCGAAVGT252 REDDKYRLDL262 LTQAGVDVIV 272 LDSSQGNSVY282 QIAMVHYIKQ292 KYPHLQVIGG302 NVVTAAQAKN312 LIDAGVDGLR 322 VGMGCGSICI332 TQEVMACGRP342 QGTAVYKVAE352 YARRFGVPII362 ADGGIQTVGH 372 VVKALALGAS382 TVMMGSLLAA392 TTEAPKIAQG442 VSGSIQDKGS452 IQKFVPYLIA 462 GIQHGCQDIG472 ARSLSVLRSM482 MYSGELKFEK492 RTMSAQIEGG502 VHGLHSY |
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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:68 or .A:69 or .A:70 or .A:93 or .A:94 or .A:252 or .A:253 or .A:254 or .A:274 or .A:275 or .A:276 or .A:277 or .A:280 or .A:282 or .A:286 or .A:303 or .A:322 or .A:364 or .A:441; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 7RGQ HUMAN RETINAL VARIANT IMPDH1(546) TREATED WITH GTP, ATP, IMP, NAD+; INTERFACE-CENTERED | ||||||
| Method | Electron microscopy | Resolution | 3.90 Å | Mutation | No | [1] |
| PDB Sequence |
GYVPEDGLTA
20 QQLFASADGL30 TYNDFLILPG40 FIDFIADEVD50 LTSALTRKIT60 LKTPLISSPM 70 DTVTEADMAI80 AMALMGGIGF90 IHHNCTPEFQ100 ANEVRKVKKF110 EQGFITDPVV 120 LSPSHTVGDV130 LEAKMRHGFS140 GIPITETGTM150 GSKLVGIVTS160 RDIDFDHTTL 174 LSEVMTPRIE184 LVVAPAGVTL194 KEANEILQRS204 KKGKLPIVND214 CDELVAIIAR 224 TDLKKNRDYP234 LASKDSQKQL244 LCGAAVGTRE254 DDKYRLDLLT264 QAGVDVIVLD 274 SSQGNSVYQI284 AMVHYIKQKY294 PHLQVIGGNV304 VTAAQAKNLI314 DAGVDGLRVG 324 MGCGSICITQ334 EVMACGRPQG344 TAVYKVAEYA354 RRFGVPIIAD364 GGIQTVGHVV 374 KALALGASTV384 MMGSLLAATT394 EAPGEYFFSD404 GVRLKKYRGM414 GSLKIAQGVS 444 GSIQDKGSIQ454 KFVPYLIAGI464 QHGCQDIGAR474 SLSVLRSMMY484 SGELKFEKRT 494 MSAQIEGGVH504 GLHSYTFLPF514 T
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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:93 or .A:251 or .A:252 or .A:253 or .A:254 or .A:274 or .A:275 or .A:276 or .A:277 or .A:282 or .A:303 or .A:322 or .A:325 or .A:326 or .A:331 or .A:332 or .A:333 or .A:414 or .A:415 or .A:441 or .A:442; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS93
2.125
GLY251
4.934
THR252
2.150
ARG253
1.745
GLU254
3.716
ASP274
2.566
SER275
2.367
SER276
1.722
GLN277
3.792
TYR282
2.638
ASN303
4.101
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | IMPDH1 retinal variants control filament architecture to tune allosteric regulation. Nat Struct Mol Biol. 2022 Jan;29(1):47-58. | ||||
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