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 (-1.062 kcal/mol/HA)
✓ Good fit quality (FQ -9.79)
✓ Strong H-bond network (11 bonds)
✗ Very high strain energy (25.0 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-27.617
kcal/mol
LE
-1.062
kcal/mol/HA
Fit Quality
-9.79
FQ (Leeson)
HAC
26
heavy atoms
MW
398
Da
LogP
2.41
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 25.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 11
Hydrophobic 16
π–π 1
Clashes 6
Severe clashes 0
⚠ Hydrophobic exposure 37%
Partial hydrophobic solvent exposure
38% of hydrophobic surface appears solvent-exposed (6/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 16
Buried (contacted) 10
Exposed 6
LogP 2.41
H-bonds 11
Exposed fragments:
phenyl (6/6 atoms exposed)
| Final rank | 3.2988337319335175 | Score | -27.6171 |
|---|---|---|---|
| Inter norm | -1.18431 | Intra norm | 0.122113 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 11 |
| Artifact reason | geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 29.4 | ||
| Residues | A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;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 | 14 | Native recall | 0.74 |
| Jaccard | 0.70 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.50 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 3 | Residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 892 | 3.2988337319335175 | -1.18431 | -27.6171 | 11 | 15 | 14 | 0.74 | 0.40 | - | no | Current |
| 1106 | 4.436589892722038 | -0.967078 | -23.6974 | 6 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2148 | 5.135210682550175 | -1.0215 | -23.725 | 8 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2236 | 5.3903963332693134 | -1.12903 | -26.9003 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1437 | 6.096250678033801 | -0.767572 | -19.165 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1107 | 5.473862115949724 | -0.908072 | -22.1797 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2146 | 5.959474014948972 | -1.05705 | -26.1512 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 893 | 6.150430914412864 | -1.13929 | -24.8106 | 9 | 15 | 14 | 0.74 | 0.40 | - | yes | Open |
| 2147 | 6.234395493646846 | -1.09509 | -24.6491 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2145 | 6.447290327972496 | -0.998942 | -25.3971 | 7 | 18 | 0 | 0.00 | 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
-27.617kcal/mol
Ligand efficiency (LE)
-1.0622kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.786
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
397.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.41
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.04kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-10.64kcal/mol
Minimised FF energy
-35.67kcal/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.