Structure of PDB 4gaa Chain A Binding Site BS02 |
| >4gaa Chain A (length=606) Species: 8355 (Xenopus laevis)
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ADPSSFASPEKFNIKHMHLKLHVDFTSRAIAASTSLTVRSLQDSLASLIL
DTKDLTIKKVAVNGKDATFALGTTHSFKGTPLEITLPFSLTRGQEVIVEI
DSVTSPKSSALQWLNKEQTAGKIHPYLFSQCQATHCRSIIPCQDTPSVKF
TYYSQVSVPKELMALMSALRDGELSEQSDSNRKIYRFKQNVPIPSYLIAL
VVGALEGRKVGPRTTIWTEKELLEPSVYEFAETEKMLKYAEDLAGPYVWG
QYDLLILPPSFPYGGMENPCLTFVTPTVLAGDRSLASVIAHEISHSWTGN
LVTNETWENFWLNEGHTVYLERRIDGRLYGEEFRQFKALGGWKELQNSVN
TFGATNPLTNLVPNLHEVDVDAAFSSVPYEKGFALLFYLEQLLGGPEIFL
GFLKSYIQMFAFKSVTTEEWKKFLYSYFKDKVDILDKVDWKGWMHTPGMP
PVQPKYDMTLANACITLGQKWVKATESDLGSFSADDVKDLSSHQLIEVLA
ILLLEKPLPVSHVKRMQEVYNLNDVKNSEIRFRWLRLCIRAGWEDVIPLA
LAMATEQGRMKFTRPLYRDLYNFEKAREQTVNTFLKNRSFMHPVTEMLVA
KDLHIS |
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| Ligand ID | BES |
| InChI | InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 |
| InChIKey | VGGGPCQERPFHOB-RDBSUJKOSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O | | CACTVS 3.341 | CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O | | ACDLabs 10.04 | O=C(O)C(NC(=O)C(O)C(N)Cc1ccccc1)CC(C)C | | OpenEye OEToolkits 1.5.0 | CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O | | CACTVS 3.341 | CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(O)=O |
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| Formula | C16 H24 N2 O4 |
| Name | 2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID;
BESTATIN |
| ChEMBL | CHEMBL29292 |
| DrugBank | DB03424 |
| ZINC | ZINC000001542895
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| PDB chain | 4gaa Chain A Residue 702
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