Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T81900 | Target Info | |||
| Target Name | Insulin-degrading enzyme (IDE) | ||||
| Synonyms | Insulysin; Insulinase; Insulin protease; Abeta-degrading protease | ||||
| Target Type | Successful Target | ||||
| Gene Name | IDE | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | {(8R,9S,10S)-9-(2',3'-dimethyl[1,1'-biphenyl]-4-yl)-6-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-1,6-diazabicyclo[6.2.0]decan-10-yl}methanol | Ligand Info | |||
| Canonical SMILES | CC1=C(C(=CC=C1)C2=CC=C(C=C2)C3C4CN(CCCCN4C3CO)S(=O)(=O)C5=NC=CN5C)C | ||||
| InChI | 1S/C27H34N4O3S/c1-19-7-6-8-23(20(19)2)21-9-11-22(12-10-21)26-24-17-30(14-4-5-15-31(24)25(26)18-32)35(33,34)27-28-13-16-29(27)3/h6-13,16,24-26,32H,4-5,14-15,17-18H2,1-3H3/t24-,25+,26-/m0/s1 | ||||
| InChIKey | OJXBQVFJQWLDCX-NXCFDTQHSA-N | ||||
| PubChem Compound ID | 137333701 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6EDS Structure of Cysteine-free Human Insulin-Degrading Enzyme in complex with Glucagon and Substrate-selective Macrocyclic Inhibitor 63 | ||||||
| Method | X-ray diffraction | Resolution | 3.18 Å | Mutation | Yes | [1] |
| PDB Sequence |
NNPAIKRIGN
52 HITKSPEDKR62 EYRGLELANG72 IKVLLISDPT82 TDKSSAALDV92 HIGSLSDPPN 102 IAGLSHFLQH112 MLFLGTKKYP122 KENEYSQFLS132 EHAGSSNAFT142 SGEHTNYYFD 152 VSHEHLEGAL162 DRFAQFFLSP172 LFDESAKDRE182 VNAVDSEHEK192 NVMNDAWRLF 202 QLEKATGNPK212 HPFSKFGTGN222 KYTLETRPNQ232 EGIDVRQELL242 KFHSAYYSSN 252 LMAVVVLGRE262 SLDDLTNLVV272 KLFSEVENKN282 VPLPEFPEHP292 FQEEHLKQLY 302 KIVPIKDIRN312 LYVTFPIPDL322 QKYYKSNPGH332 YLGHLIGHEG342 PGSLLSELKS 352 KGWVNTLVGG362 QKEGARGFMF372 FIINVDLTEE382 GLLHVEDIIL392 HMFQYIQKLR 402 AEGPQEWVFQ412 ELKDLNAVAF422 RFKDKERPRG432 YTSKIAGILH442 YYPLEEVLTA 452 EYLLEEFRPD462 LIEMVLDKLR472 PENVRVAIVS482 KSFEGKTDRT492 EEWYGTQYKQ 502 EAIPDEVIKK512 WQNADLNGKF522 KLPTKNEFIP532 TNFEILPLEK542 EATPYPALIK 552 DTAMSKLWFK562 QDDKFFLPKA572 NLNFEFFSPF582 AYVDPLHSNM592 AYLYLELLKD 602 SLNEYAYAAE612 LAGLSYDLQN622 TIYGMYLSVK632 GYNDKQPILL642 KKIIEKMATF 652 EIDEKRFEII662 KEAYMRSLNN672 FRAEQPHQHA682 MYYLRLLMTE692 VAWTKDELKE 702 ALDDVTLPRL712 KAFIPQLLSR722 LHIEALLHGN732 ITKQAALGIM742 QMVEDTLIEH 752 AHTKPLLPSQ762 LVRYREVQLP772 DRGWFVYQQR782 NEVHNNSGIE792 IYYQTDMQST 802 SENMFLELFA812 QIISEPAFNT822 LRTKEQLGYI832 VFSGPRRANG842 IQGLRFIIQS 852 EKPPHYLESR862 VEAFLITMEK872 SIEDMTEEAF882 QKHIQALAIR892 RLDKPKKLSA 902 ESAKYWGEII912 SQQYNFDRDN922 TEVAYLKTLT932 KEDIIKFYKE942 MLAVDAPRRH 952 KVSVHVLARE962 MDSNPINLSQ982 APALPQPEVI992 QNMTEFKRGL1002 PLFPLVKPH |
|||||
|
|
ALA198
2.775
TRP199
4.698
LEU201
2.794
PHE202
2.982
LEU204
3.348
GLU205
2.519
THR208
2.865
TYR302
2.498
ILE304
3.662
TYR314
3.053
VAL315
4.869
THR316
2.442
|
|||||
| PDB ID: 6MQ3 Structure of Cysteine-free Human Insulin-Degrading Enzyme in complex with Substrate-selective Macrocycle Inhibitor 63 | ||||||
| Method | X-ray diffraction | Resolution | 3.57 Å | Mutation | Yes | [1] |
| PDB Sequence |
NNPAIKRIGN
52 HITKSPEDKR62 EYRGLELANG72 IKVLLISDPT82 TDKSSAALDV92 HIGSLSDPPN 102 IAGLSHFLQH112 MLFLGTKKYP122 KENEYSQFLS132 EHAGSSNAFT142 SGEHTNYYFD 152 VSHEHLEGAL162 DRFAQFFLSP172 LFDESAKDRE182 VNAVDSEHEK192 NVMNDAWRLF 202 QLEKATGNPK212 HPFSKFGTGN222 KYTLETRPNQ232 EGIDVRQELL242 KFHSAYYSSN 252 LMAVVVLGRE262 SLDDLTNLVV272 KLFSEVENKN282 VPLPEFPEHP292 FQEEHLKQLY 302 KIVPIKDIRN312 LYVTFPIPDL322 QKYYKSNPGH332 YLGHLIGHEG342 PGSLLSELKS 352 KGWVNTLVGG362 QKEGARGFMF372 FIINVDLTEE382 GLLHVEDIIL392 HMFQYIQKLR 402 AEGPQEWVFQ412 ELKDLNAVAF422 RFKDKERPRG432 YTSKIAGILH442 YYPLEEVLTA 452 EYLLEEFRPD462 LIEMVLDKLR472 PENVRVAIVS482 KSFEGKTDRT492 EEWYGTQYKQ 502 EAIPDEVIKK512 WQNADLNGKF522 KLPTKNEFIP532 TNFEILPLEK542 EATPYPALIK 552 DTAMSKLWFK562 QDDKFFLPKA572 NLNFEFFSPF582 AYVDPLHSNM592 AYLYLELLKD 602 SLNEYAYAAE612 LAGLSYDLQN622 TIYGMYLSVK632 GYNDKQPILL642 KKIIEKMATF 652 EIDEKRFEII662 KEAYMRSLNN672 FRAEQPHQHA682 MYYLRLLMTE692 VAWTKDELKE 702 ALDDVTLPRL712 KAFIPQLLSR722 LHIEALLHGN732 ITKQAALGIM742 QMVEDTLIEH 752 AHTKPLLPSQ762 LVRYREVQLP772 DRGWFVYQQR782 NEVHNNSGIE792 IYYQTDMQST 802 SENMFLELFA812 QIISEPAFNT822 LRTKEQLGYI832 VFSGPRRANG842 IQGLRFIIQS 852 EKPPHYLESR862 VEAFLITMEK872 SIEDMTEEAF882 QKHIQALAIR892 RLDKPKKLSA 902 ESAKYWGEII912 SQQYNFDRDN922 TEVAYLKTLT932 KEDIIKFYKE942 MLAVDAPRRH 952 KVSVHVLARE962 MDSNPINLSQ982 APALPQPEVI992 QNMTEFKRGL1002 PLFPLVKPH |
|||||
|
|
ALA198
2.909
TRP199
4.855
LEU201
2.902
PHE202
3.035
LEU204
3.213
GLU205
2.507
THR208
3.355
TYR302
2.701
ILE304
3.446
TYR314
3.033
VAL315
4.875
THR316
2.397
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Substrate-selective inhibitors that reprogram the activity of insulin-degrading enzyme. Nat Chem Biol. 2019 Jun;15(6):565-574. | ||||
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