Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T99041 | Target Info | |||
| Target Name | HUMAN dipeptidyl peptidase 4 (DPP-4) | ||||
| Synonyms | Tcell activation antigen CD26; TP103; T-cell activation antigen CD26; Dipeptidyl peptidase IV; Dipeptidyl peptidase 4 soluble form; DPP-IV; DPP IV; DPP 4; CD26; Adenosine deaminase complexing protein-2; Adenosine deaminase complexing protein 2; ADCP2; ADCP-2; ADABP | ||||
| Gene Name | DPP4 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]-1-[(2S)-2-methanimidoylpyrrolidin-1-yl]ethanone | Ligand Info | |||
| Canonical SMILES | C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C=N | ||||
| InChI | 1S/C17H27N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h9,12-14,18-19,22H,1-8,10-11H2/t12-,13+,14-,16?,17?/m0/s1 | ||||
| InChIKey | LUWVSODOPBYGON-HHUWHTLVSA-N | ||||
| PubChem Compound ID | 78225475 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3W2T Crystal structure of human depiptidyl peptidase IV (DPP-4) in complex with vildagliptin | ||||||
| Method | X-ray diffraction | Resolution | 2.36 Å | Mutation | No | [1] |
| PDB Sequence |
DSRKTYTLTD
47 YLKNTYRLKL57 YSLRWISDHE67 YLYKQENNIL77 VFNAEYGNSS87 VFLENSTFDE 97 FGHSINDYSI107 SPDGQFILLE117 YNYVKQWRHS127 YTASYDIYDL137 NKRQLITEER 147 IPNNTQWVTW157 SPVGHKLAYV167 WNNDIYVKIE177 PNLPSYRITW187 TGKEDIIYNG 197 ITDWVYEEEV207 FSAYSALWWS217 PNGTFLAYAQ227 FNDTEVPLIE237 YSFYSDESLQ 247 YPKTVRVPYP257 KAGAVNPTVK267 FFVVNTDSLS277 SVTNATSIQI287 TAPASMLIGD 297 HYLCDVTWAT307 QERISLQWLR317 RIQNYSVMDI327 CDYDESSGRW337 NCLVARQHIE 347 MSTTGWVGRF357 RPSEPHFTLD367 GNSFYKIISN377 EEGYRHICYF387 QIDKKDCTFI 397 TKGTWEVIGI407 EALTSDYLYY417 ISNEYKGMPG427 GRNLYKIQLS437 DYTKVTCLSC 447 ELNPERCQYY457 SVSFSKEAKY467 YQLRCSGPGL477 PLYTLHSSVN487 DKGLRVLEDN 497 SALDKMLQNV507 QMPSKKLDFI517 ILNETKFWYQ527 MILPPHFDKS537 KKYPLLLDVY 547 AGPCSQKADT557 VFRLNWATYL567 ASTENIIVAS577 FDGRGSGYQG587 DKIMHAINRR 597 LGTFEVEDQI607 EAARQFSKMG617 FVDNKRIAIW627 GWSYGGYVTS637 MVLGSGSGVF 647 KCGIAVAPVS657 RWEYYDSVYT667 ERYMGLPTPE677 DNLDHYRNST687 VMSRAENFKQ 697 VEYLLIHGTA707 DDNVHFQQSA717 QISKALVDVG727 VDFQAMWYTD737 EDHGIASSTA 747 HQHIYTHMSH757 FIKQCFSLP
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| PDB ID: 6B1E The structure of DPP4 in complex with Vildagliptin | ||||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [2] |
| PDB Sequence |
TRKTYTLTDY
48 LKNTYRLKLY58 SLRWISDHEY68 LYKQENNILV78 FNAEYGNSSV88 FLENSTFDEF 98 GHSINDYSIS108 PDGQFILLEY118 NYVKQWRHSY128 TASYDIYDLN138 KRQLITEERI 148 PNNTQWVTWS158 PVGHKLAYVW168 NNDIYVKIEP178 NLPSYRITWT188 GKEDIIYNGI 198 TDWVYEEEVF208 SAYSALWWSP218 NGTFLAYAQF228 NDTEVPLIEY238 SFYSDESLQY 248 PKTVRVPYPK258 AGAVNPTVKF268 FVVNTDSLSS278 VTNATSIQIT288 APASMLIGDH 298 YLCDVTWATQ308 ERISLQWLRR318 IQNYSVMDIC328 DYDESSGRWN338 CLVARQHIEM 348 STTGWVGRFR358 PSEPHFTLDG368 NSFYKIISNE378 EGYRHICYFQ388 IDKKDCTFIT 398 KGTWEVIGIE408 ALTSDYLYYI418 SNEYKGMPGG428 RNLYKIQLSD438 YTKVTCLSCE 448 LNPERCQYYS458 VSFSKEAKYY468 QLRCSGPGLP478 LYTLHSSVND488 KGLRVLEDNS 498 ALDKMLQNVQ508 MPSKKLDFII518 LNETKFWYQM528 ILPPHFDKSK538 KYPLLLDVYA 548 GPCSQKADTV558 FRLNWATYLA568 STENIIVASF578 DGRGSGYQGD588 KIMHAINRRL 598 GTFEVEDQIE608 AARQFSKMGF618 VDNKRIAIWG628 WSYGGYVTSM638 VLGSGSGVFK 648 CGIAVAPVSR658 WEYYDSVYTE668 RYMGLPTPED678 NLDHYRNSTV688 MSRAENFKQV 698 EYLLIHGTAD708 DNVHFQQSAQ718 ISKALVDVGV728 DFQAMWYTDE738 DHGIASSTAH 748 QHIYTHMSHF758 IKQCFSLP
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A comparative study of the binding modes of recently launched dipeptidyl peptidase IV inhibitors in the active site. Biochem Biophys Res Commun. 2013 May 3;434(2):191-6. | ||||
| REF 2 | A comparative study of the binding properties, dipeptidyl peptidase-4 (DPP-4) inhibitory activity and glucose-lowering efficacy of the DPP-4 inhibitors alogliptin, linagliptin, saxagliptin, sitagliptin and vildagliptin in mice. Endocrinol Diabetes Metab. 2017 Nov 24;1(1):e00002. | ||||
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