Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.993 kcal/mol/HA)
✓ Good fit quality (FQ -9.26)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (32.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-26.805
kcal/mol
LE
-0.993
kcal/mol/HA
Fit Quality
-9.26
FQ (Leeson)
HAC
27
heavy atoms
MW
468
Da
LogP
4.18
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 32.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 4
Clashes 12
Severe clashes 2
| Final rank | 8.079704318159484 | Score | -26.8049 |
|---|---|---|---|
| Inter norm | -0.935728 | Intra norm | -0.0570463 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 32.2 | ||
| Residues | A:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267 | ||
Protein summary
275 residues
| Protein target | T07 | Atoms | 3932 |
|---|---|---|---|
| Residues | 275 | Chains | 3 |
| 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 | 14 | Native recall | 0.74 |
| Jaccard | 0.64 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 2 | Residue recall | 0.40 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2161 | 6.917569230340829 | -0.677705 | -12.1203 | 2 | 15 | 12 | 0.63 | 0.40 | - | no | Open |
| 2155 | 7.899546141926001 | -1.07273 | -15.3798 | 5 | 18 | 15 | 0.79 | 0.40 | - | no | Open |
| 2157 | 6.03062642477628 | -1.18799 | -31.7817 | 4 | 18 | 17 | 0.89 | 0.40 | - | yes | Open |
| 2156 | 6.697056661987551 | -0.547966 | -15.8339 | 1 | 16 | 14 | 0.74 | 0.20 | - | yes | Open |
| 2166 | 7.330413635105748 | -1.05907 | -27.5008 | 3 | 14 | 13 | 0.68 | 0.40 | - | yes | Open |
| 2165 | 7.762706348493656 | -1.14752 | -30.4346 | 3 | 15 | 14 | 0.74 | 0.40 | - | yes | Open |
| 2163 | 7.842158737858947 | -1.3195 | -20.6756 | 7 | 19 | 15 | 0.79 | 0.60 | - | yes | Open |
| 2162 | 8.079704318159484 | -0.935728 | -26.8049 | 6 | 17 | 14 | 0.74 | 0.20 | - | yes | Current |
| 2169 | 8.235870195014677 | -0.757522 | -22.9356 | 3 | 15 | 13 | 0.68 | 0.40 | - | yes | Open |
| 2168 | 8.658214255951851 | -0.82964 | -22.7117 | 4 | 19 | 13 | 0.68 | 0.00 | - | yes | Open |
| 2159 | 8.77311855838003 | -0.914467 | -17.6085 | 6 | 18 | 14 | 0.74 | 0.40 | - | yes | Open |
| 2167 | 9.124989107565245 | -0.907893 | -13.7272 | 6 | 18 | 14 | 0.74 | 0.40 | - | yes | Open |
| 2164 | 57.90606817536138 | -0.679572 | -18.1945 | 3 | 16 | 13 | 0.68 | 0.20 | - | yes | Open |
| 2160 | 58.33860967177957 | -0.693043 | -16.1475 | 3 | 15 | 12 | 0.63 | 0.20 | - | yes | Open |
| 2170 | 61.13584018952961 | -0.73289 | -18.8967 | 0 | 14 | 14 | 0.74 | 0.00 | - | yes | Open |
| 2158 | 64.48402522992136 | -0.626452 | -16.9171 | 3 | 15 | 14 | 0.74 | 0.40 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-26.805kcal/mol
Ligand efficiency (LE)
-0.9928kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.262
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
468.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.18
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
125.71kcal/mol
Minimised FF energy
93.50kcal/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.