Structure of PDB 5kq5 Chain A Binding Site BS01 |
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| Ligand ID | STU |
| InChI | InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 |
| InChIKey | HKSZLNNOFSGOKW-FYTWVXJKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC | | CACTVS 3.341 | CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 | | CACTVS 3.341 | CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 | | ACDLabs 10.04 | O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C | | OpenEye OEToolkits 1.5.0 | C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC |
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| Formula | C28 H26 N4 O3 |
| Name | STAUROSPORINE |
| ChEMBL | CHEMBL388978 |
| DrugBank | DB02010 |
| ZINC | ZINC000003814434
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| PDB chain | 5kq5 Chain A Residue 601
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| PDB | 5kq5 Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy. |
| Resolution | 3.41 Å |
Binding residue
(original residue number in PDB) | L22 G23 V24 G25 V30 A43 I77 M93 E94 Y95 V96 G99 E100 E143 N144 L146 D157 |
Binding residue
(residue number reindexed from 1) | L13 G14 V15 G16 V21 A34 I68 M84 E85 Y86 V87 G90 E91 E134 N135 L137 D148 |
| Annotation score | 1  |
| Binding affinity | PDBbind-CN: -logKd/Ki=8.05,Kd=9.0nM |
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