Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.328 kcal/mol/HA)
✓ Good fit quality (FQ -11.90)
✗ Very high strain energy (21.5 kcal/mol)
✗ No H-bonds detected
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-31.876
kcal/mol
LE
-1.328
kcal/mol/HA
Fit Quality
-11.90
FQ (Leeson)
HAC
24
heavy atoms
MW
394
Da
LogP
5.73
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 21.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 0
Hydrophobic 24
π–π 3
Clashes 9
Severe clashes 0
| Final rank | 4.0186769587586175 | Score | -31.8758 |
|---|---|---|---|
| Inter norm | -1.36576 | Intra norm | 0.0376005 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 0 |
| Artifact reason | geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 21.1 | ||
| Residues | A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206 | ||
Protein summary
258 residues
| Protein target | T08 | Atoms | 3881 |
|---|---|---|---|
| Residues | 258 | Chains | 2 |
| Residue summary | LEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | TbPTR1_cW_6RX6_Ready | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ARG14; A:ASP161; A:CYS168; A:GLY205; A:LEU208; A:LEU209; A:LYS178; A:MET213; A:NAP301; A:PHE171; A:PHE97; A:PRO210; A:PRO99; A:SER207; A:SER95; A:TRP221; A:TYR174; A:TYR98; A:VAL206 | ||
| Current overlap | 13 | Native recall | 0.68 |
| Jaccard | 0.57 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
Hydrogen bonds
No hydrogen bonds detected for this pose.
π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
Hydrophobic contacts
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 292 | 2.8306481711541682 | -1.26203 | -25.4222 | 3 | 15 | 13 | 0.68 | 0.40 | - | no | Open |
| 300 | 3.628174243380025 | -1.13091 | -25.6055 | 0 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 293 | 3.9470443823512373 | -1.33029 | -30.9412 | 0 | 19 | 15 | 0.79 | 0.00 | - | no | Open |
| 291 | 4.0186769587586175 | -1.36576 | -31.8758 | 0 | 17 | 13 | 0.68 | 0.00 | - | no | Current |
| 299 | 4.217836455601655 | -1.10293 | -25.488 | 0 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 267 | 4.572389853830103 | -1.22282 | -28.6642 | 1 | 17 | 13 | 0.68 | 0.00 | - | no | Open |
| 269 | 4.904687251517001 | -1.16246 | -27.0993 | 1 | 17 | 13 | 0.68 | 0.00 | - | no | Open |
| 301 | 5.05934638058317 | -1.03293 | -21.1056 | 0 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 268 | 6.530112712999271 | -1.19786 | -28.2426 | 0 | 18 | 14 | 0.74 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-31.876kcal/mol
Ligand efficiency (LE)
-1.3282kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.903
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
394.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.73
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
91.01kcal/mol
Minimised FF energy
69.48kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.