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 (-1.013 kcal/mol/HA)
✓ Good fit quality (FQ -9.77)
✓ Strong H-bond network (8 bonds)
✗ Very high strain energy (54.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-30.387
kcal/mol
LE
-1.013
kcal/mol/HA
Fit Quality
-9.77
FQ (Leeson)
HAC
30
heavy atoms
MW
449
Da
LogP
2.29
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 54.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 23
π–π 3
Clashes 5
Severe clashes 0
⚠ Hydrophobic exposure 38%
Partial hydrophobic solvent exposure
39% of hydrophobic surface appears solvent-exposed (7/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 18
Buried (contacted) 11
Exposed 7
LogP 2.29
H-bonds 8
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 5.806087183887655 | Score | -30.3874 |
|---|---|---|---|
| Inter norm | -1.13622 | Intra norm | 0.123306 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 8 |
| Artifact reason | geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 60.8 | ||
| Residues | A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:TYR98;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 | 0.74 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.33 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 963 | 5.806087183887655 | -1.13622 | -30.3874 | 8 | 14 | 14 | 0.74 | 0.40 | - | no | Current |
| 2216 | 6.766299943630422 | -0.843984 | -27.5078 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 976 | 8.2461418839704 | -0.780105 | -22.088 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 975 | 8.502020153798755 | -0.777878 | -22.9572 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2305 | 9.163447690934749 | -0.885682 | -27.6876 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2217 | 8.534358284311434 | -0.735563 | -20.7033 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2304 | 9.951702061617464 | -0.790148 | -26.9345 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2303 | 11.200420900316685 | -0.919501 | -27.1237 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 962 | 12.10447535989784 | -1.022 | -26.3377 | 8 | 14 | 12 | 0.63 | 0.40 | - | yes | Open |
| 2306 | 12.463776176085847 | -0.825808 | -22.8459 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 972 | 15.73848831987706 | -0.623792 | -20.0817 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 974 | 16.10560420492752 | -0.871094 | -20.4231 | 9 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 971 | 16.26580527351604 | -0.839677 | -19.7185 | 8 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 973 | 18.896528610652158 | -0.623324 | -18.8069 | 4 | 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
-30.387kcal/mol
Ligand efficiency (LE)
-1.0129kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.771
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
448.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.29
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
54.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
42.23kcal/mol
Minimised FF energy
-12.56kcal/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.