PDB Entry (1wkw)

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Visualizer: MichelaNGLo

PDB ID: 1wkw Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16271312 DOI: 10.1016/j.bbapap.2005.07.023
Protein
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
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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