| # |
organism |
receptor |
tethering |
ligand |
best result |
command |
| 1 |
E.coli human |
1f4c 1hvy |
C146 C195 |
N-tosyl-D-proline CID_445503 |
overview Erlanson et al., PNAS
2000, 97, 9367 first docking experiments, radius of 15A too small |
|
| 2 |
human | 1hvy | C195 | N-tosyl-D-proline CID_445503 |
GoldScore: 2.4A@11/50-r15A ChemScore: |
radius 15A |
| 3 |
E.coli | 1f4c | C146 | N-tosyl-D-proline CID_445503 |
GoldScore: 1.7A@9/10-r30A 1.9A@26/30-r25A ChemScore: 0.7@7/30-r25A |
radius 30A/25A |
| 4 |
E.coli | 1f4d | L143C | N-tosyl-D-proline CID_445503 |
GoldScore: 1.9A@10/10-r25A ChemScore: 2.6A@2/10-r25A |
radius 25A |
| 5 |
human |
1hvy | C195 | N-tosyl-D-proline CID_445503 |
GoldScore: 2.6A@2/10-r25A ChemScore: 2.1@3/10-r25A |
radius 15A/25A |
| 6 |
E.coli | 1f4e (monomer) |
- |
N-tosyl-D-proline CID_445504 |
GoldScore: 1.5A@1/30-r25A (@1,2,3,4,12,20,26 2A) ChemScore: 1.0A@26/30-r25A (1.6A@1/30-r25A) |
radius 25A, not covalently bound |
| 7 |
E.coli | 1f4f |
- |
Glu-TP CID_445505 |
GoldScore: ChemScore: 1.4A@10/30-r25A |
radius 25A, not covalently bound |
| 7 | E.coli | 1f4g | - |
Glu-TP-beta-Ala CID_445506 |
GoldScore: ChemScore: |
radius 25A, not covalently bound |
| 8 |
E.coli |
1f4c |
C146 | compounds of paper |
ChemScore: | |
| 9 |
E.coli | 1f4g (dimer) |
- |
C8 peptide SELSCQLY |
ChemScore: | radius 30A |
| 10 |
human | 1hvy (monomer MD, last frame) |
- |
C8 peptide SELSCQLY |
ChemScore: | radius 50A |
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SH 31.08.2007