Structure of PDB 3cns Chain A Binding Site BS02 |
| >3cns Chain A (length=492) Species: 4932 (Saccharomyces cerevisiae)
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PAKKKVIIIGAGIAGLKAASTLHQNGIQDCLVLEARDRVGGRLQTVTGYQ
GRKYDIGASWHHDTLTNPLFLEEAQLSLNDGRTRFVFDDDNFIYIDEERG
RVDHDKELLLEIVDNEMSKFAELEFHQHLGVSDCSFFQLVMKYLLQRRQF
LTNDQIRYLPQLCRYLELWHGLDWKLLSAKDTYFGHQGRNAFALNYDSVV
QRIAQSFPQNWLKLSCEVKSITREPSKNVTVNCEDGTVYNADYVIITVPQ
SVLNLSVQPEKNLRGRIEFQPPLKPVIQDAFDKIHFGALGKVIFEFEECC
WSNESSKIVTLANSTNEFVEIVRNAENLDELDSMLERTSVTCWSQPLFFV
NLSKSTGVASFMMLMQAPLTNHIESIREDKERLFSFFQPVLNKIMKCLDS
EDVIDGMRPANKPVLRNIIVSNWTRDPYSRGAYSACFPGDDPVDMVVAMS
NGQDSRIRFAGEHTIMDGAGCAYGAWESGRREATRISDLLKL |
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| Ligand ID | SP8 |
| InChI | InChI=1S/C15H25N3O/c1-13(9-12-17-11-6-5-10-16)18-15(19)14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12,16H2,1H3,(H,18,19)/t13-/m0/s1 |
| InChIKey | UWDXTOVSVLCTLF-ZDUSSCGKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CC(CCNCCCCN)NC(=O)c1ccccc1 | | CACTVS 3.341 | C[CH](CCNCCCCN)NC(=O)c1ccccc1 | | ACDLabs 10.04 | O=C(NC(C)CCNCCCCN)c1ccccc1 | CACTVS 3.341
OpenEye OEToolkits 1.5.0 | C[C@@H](CCNCCCCN)NC(=O)c1ccccc1 |
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| Formula | C15 H25 N3 O |
| Name | N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide;
S-Bz-MeSpermidine |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000024979095
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| PDB chain | 3cns Chain A Residue 518
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| Catalytic site (original residue number in PDB) |
H67 |
| Catalytic site (residue number reindexed from 1) |
H62 |
| Enzyme Commision number |
1.5.3.17: non-specific polyamine oxidase. |
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