Structure of PDB 3w2t Chain A Binding Site BS01 |
| >3w2t Chain A (length=729) Species: 9606 (Homo sapiens)
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DSRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSS
VFLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDL
NKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITW
TGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIE
YSFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQI
TAPASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRW
NCLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYF
QIDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLS
DYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVN
DKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKS
KKYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQG
DKIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTS
MVLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNST
VMSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTD
EDHGIASSTAHQHIYTHMSHFIKQCFSLP |
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| Ligand ID | LF7 |
| InChI | 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/b18-9+/t12-,13+,14-,16+,17-/m0/s1 |
| InChIKey | LUWVSODOPBYGON-FEZPVXCISA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | [H]/N=C/[C@@H]1CCCN1C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O | | CACTVS 3.385 | OC12C[C@H]3C[C@@H](C1)CC(C3)(C2)NCC(=O)N4CCC[C@H]4C=N | | OpenEye OEToolkits 1.7.6 | C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C=N | | CACTVS 3.385 | OC12C[CH]3C[CH](C1)CC(C3)(C2)NCC(=O)N4CCC[CH]4C=N | | ACDLabs 12.01 | O=C(N1C(CCC1)\C=N)CNC24CC3CC(C2)CC(C3)(O)C4 |
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| Formula | C17 H27 N3 O2 |
| Name | 2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne;
Vildagliptin, bound form |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 3w2t Chain A Residue 801
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