Structure of PDB 1w1y Chain B Binding Site BS01 |
| >1w1y Chain B (length=497) Species: 615 (Serratia marcescens)
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TRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFL
DINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSND
LGVSHANYVNAVKTPASRAKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVD
GFIAALQEIRTLLNQQTITDGRQALPYQLTIAGAGGAFFLSRYYSKLAQI
VAPLDYINLMTYDLAGPWEKVTNHQAALFGDAAGPTFYNALREANLGWSW
EELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGG
NGGQYSSHSTPGEDPYPSTDYWLVGCEECVRDKDPRIASYRQLEQMLQGN
YGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMF
WHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMT
APAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRVA |
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| Ligand ID | TYP |
| InChI | InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1 |
| InChIKey | LSGOTAXPWMCUCK-RYUDHWBXSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1cc(ccc1CC2C(=O)N3CCCC3C(=O)N2)O | | CACTVS 3.341 | Oc1ccc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)cc1 | | OpenEye OEToolkits 1.5.0 | c1cc(ccc1C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2)O | | ACDLabs 10.04 | O=C1N3C(C(=O)NC1Cc2ccc(O)cc2)CCC3 | | CACTVS 3.341 | Oc1ccc(C[CH]2NC(=O)[CH]3CCCN3C2=O)cc1 |
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| Formula | C14 H16 N2 O3 |
| Name | CYCLO-(L-TYROSINE-L-PROLINE) INHIBITOR;
(3S,8AR)-3-(4-HYDROXYBENZYL)HEXAHYDROPYRROLO[1,2-A]PYRAZINE-1,4-DIONE |
| ChEMBL | CHEMBL359788 |
| DrugBank | DB04520 |
| ZINC | ZINC000001629943
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| PDB chain | 1w1y Chain B Residue 1506
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