 Binding site residues in the model:
| TYR: | 42 | | TYR: | 46 | | PHE: | 47 | | ILE: | 99 | | ILE: | 101 | | CYS: | 102 | | TYR: | 103 | | | LEU: | 105 | | TYR: | 106 | | HIS: | 108 | | ASP: | 109 | | SER: | 112 | | THR: | 113 | | TYR: | 116 | | | PHE: | 117 | | GLN: | 119 | | ASN: | 120 | | ALA: | 121 | | PHE: | 122 | | ASP: | 123 | | VAL: | 124 | | | ARG: | 125 | | TYR: | 126 | | ASN: | 127 | | LYS: | 128 | | TYR: | 129 | | LEU: | 131 | | LEU: | 139 | | | HIS: | 143 | | LEU: | 167 | | PRO: | 168 | | LEU: | 204 | | LYS: | 210 | | PHE: | 213 | |
| Identified analogs with similar binding site:
| Rank | PDB Hit | TM-score | RMSDa | IDENa | Cov. | BS-score | Download Complex | Binding site residues on the predicted model |
| 1 | 1cleA | 0.4018 | 5.60 | 0.09 | 0.69 | 0.63 | Download | 42,46,47,99,101,102,103,105,106,108,109,112,113,116,117,119,120,121,122,123,124,125,126,127,128,129,131,139,143,167,168,204,210,213 |
| 2 | 1gufA | 0.3894 | 5.87 | 0.07 | 0.68 | 0.60 | Download | 12,13,99,101,102,103,104,105,106,108,111,112,113,114,115,116,117,118,119,120,142,143,145,146,147,148,194,195,196,197,198,199,200,204,213,214 |
| 3 | 2cf6A | 0.3718 | 5.85 | 0.08 | 0.65 | 0.56 | Download | 13,113,114,115,116,117,118,119,120,121,122,142,143,144,145,146,147,148,149,150,151,188,191,193,194,195,196,197,198,199,200,203,204,207,213 |
| 4 | 2h96A | 0.3561 | 6.65 | 0.09 | 0.70 | 0.40 | Download | 6,7,8,9,10,27,30,49,50,51,64,70,74,87,90,91,92,93,94,95,96 |
| 5 | 3blrA | 0.3364 | 6.13 | 0.10 | 0.64 | 0.29 | Download | 8,9,10,11,12,15,16,17,31,34,35,38,48,49,50,51,93,94,95,96,97 |
| 6 | 1txzA | 0.3488 | 4.93 | 0.11 | 0.55 | 0.19 | Download | 7,9,11,17,18,19,29,30,31,32,33,34,35,36,37,38,39,40,42,43,44,45,47,48,49,66,97,100 |
| 7 | 1yqdA | 0.3904 | 5.77 | 0.07 | 0.68 | 0.05 | Download | 12,13,40,46,47,98,99,100,101,102,103,110,111,112,113,114,115,116,117,118,119,120,143,146,147,196,197,198,199,200,201,216 |
| (a) | Ranking of the analogs in the table is based on their BS-score. BS-score is calculated by first finding the structural analogs of the predicted model based on their TM-score, IDENa and Cov. of the structural alignment. The ligand(s) in the analog structure are then transferred onto the model and the fitness of the ligand-model complex (BS-score) is calculated by comparing the local structure and sequence similarity in the binding site region. (For detail, see Kucukural, Szilagyi, Ambrish, and Zhang, Template based ligand binding site prediction on modeled protein structure, 2009, in preparation). |
| (b) | A BS-score of >0.5 signifies a binding site prediction with high confidence and vice-versa.
| | (c) | RMSDa the RMSD between residues that are structurally aligned by TM-align. |
| (d) | IDENa is the percentage sequence identity in the structurally aligned region. |
| (e) | Cov. represents the coverage of the alignment by TM-align and is equal to the number of structurally aligned residues divided by length of the model. |
| (f) | The image shows the ligand-protein complex with the best BS-score. The ligand is depicted in magenta colored ball & stick, the predicted binding site residues interacting with the ligand are shown as transparent green spheres, while the N & C terminus in the model are marked by blue and red spheres respectively. |
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