PDB Entry (1wkw) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 1wkw | Resolution: 2.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16271312 | DOI: 10.1016/j.bbapap.2005.07.023 | |
Protein |
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Protein Name: Eukaryotic translation initiation factor 4E-binding protein 1 | |
Protein Class: TRANSLATION REGULATOR | |
Uniprot ID/ACC: Q13541 (4EBP1_HUMAN) | Organism: Homo sapiens |
Gene Symbol: EIF4EBP1 | Gene ID: 1978 |
Pocket Descriptors | |
Volume: 566.784 | Depth: 21.1244 |
Hydrophobicity: 0.673759 | Drug Score: 0.310277 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE | ||
HET ID: GTA | PubChem: 5288477, 446336, 135415790 | |
DrugBank: DB01649 | ChEMBL: CHEMBL1233139 | |
Canonical SMILES: Nc1[nH]c(=O)c2c(n1)n(c[n+]2C)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O | ||
Standard InChI: InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 | ||
Molecular Formula: C21H30N10O17P3+ | Mol. Weight: 787.441 | Heavy Atoms: 51 |
Charge: 1 | Is Chiral: True | logP: -2.6782 |
HBD: 10 | HBA: 25 | TPSA: 427.83 |
#Bonds: 65 | #Rotatable Bonds: 12 | Shape Complexity: 0.52380955 |
Stereocomplexity: 0.52380955 | Ligand Type: Small Molecule |
Binding Affinity |
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