Structure of PDB 5njb Chain A Binding Site BS02 |
| >5njb Chain A (length=480) Species: 83333 (Escherichia coli K-12)
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SLNLVSEQLLAANGLKHQDLFAILGQLAERRLDYGDLYFQSSYHESWVLE
DRIIKDGSYNIDQGVGVRAISGEKTGFAYADQISLLALEQSAQAARTIVR
DSGDGKVQTLGAVEHSPLYTSVDPLQSMSREEKLDILRRVDKVAREADKR
VQEVTASLSGVYELILVAATDGTLAADVRPLVRLSVSVLVEEDGKRERGA
SGGGGRFGYEFFLADLDGEVRADAWAKEAVRMALVNLSAVAAPAGTMPVV
LGAGWPGVLLHEAVGHGLEGDFNRRGTSVFSGQVGELVASELCTVVDDGT
MVDRRGSVAIDDEGTPGQYNVLIENGILKGYMQDKLNARLMGMTPTGNGR
RESYAHLPMPRMTNTYMLPGKSTPQEIIESVEYGIYAPNFGGGQVDITSD
KFVFSTSEAYLIENGKVTKPVKGATLIGSGIETMQQISMVGNDLKLDNGV
GVCGKEGQSLPVGVGQPTLKVDNLTVGGTA |
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| Ligand ID | BB2 |
| InChI | InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1 |
| InChIKey | XJLATMLVMSFZBN-VYDXJSESSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CCCCC[CH](CC(=O)NO)C(=O)N[CH](C(C)C)C(=O)N1CCC[CH]1CO | | OpenEye OEToolkits 1.5.0 | CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO | | ACDLabs 10.04 | O=C(N1C(CO)CCC1)C(NC(=O)C(CC(=O)NO)CCCCC)C(C)C | CACTVS 3.341
OpenEye OEToolkits 1.5.0 | CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO |
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| Formula | C19 H35 N3 O5 |
| Name | ACTINONIN;
2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE |
| ChEMBL | CHEMBL308333 |
| DrugBank | DB04310 |
| ZINC | ZINC000003979014
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| PDB chain | 5njb Chain A Residue 502
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