Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
54.9 kcal/mol
Protein clashes
3
Internal clashes
4
Native overlap
contact recall 0.74, Jaccard 0.61, H-bond role recall 0.00
Reason: strain 54.9 kcal/mol
strain ΔE 54.9 kcal/mol
3 protein-contact clashes
4 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.800 kcal/mol/HA)
✓ Good fit quality (FQ -8.36)
✓ Good H-bonds (3 bonds)
✓ Deep burial (82% SASA buried)
✓ Lipophilic contacts well-matched (88%)
✗ Extreme strain energy (54.9 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (5)
✗ Many internal clashes (20)
Score
-32.008
kcal/mol
LE
-0.800
kcal/mol/HA
Fit Quality
-8.36
FQ (Leeson)
HAC
40
heavy atoms
MW
547
Da
LogP
5.82
cLogP
Interaction summary
HB 3
HY 24
PI 6
CLASH 4
Interaction summary
HB 3
HY 24
PI 6
CLASH 4
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 2.080 | Score | -32.008 |
|---|---|---|---|
| Inter norm | -0.849 | Intra norm | 0.049 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 3 |
| Artifact reason | geometry warning; 20 clashes; 5 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 54.9 | ||
| Residues |
ARG14
ASN175
ASP161
CYS168
LEU208
LEU209
MET163
MET169
MET213
NAP301
PHE171
PHE97
PRO167
PRO210
PRO99
TRP221
TYR174
TYR98
| ||
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 | HB | 0 |
| IFP residues |
ARG14
ASP161
CYS168
GLY205
LEU208
LEU209
LYS178
MET213
NAP301
PHE171
PHE97
PRO210
PRO99
SER207
SER95
TRP221
TYR174
TYR98
VAL206
| ||
| Current overlap | 14 | Native recall | 0.74 |
| Jaccard | 0.61 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 2 | HB residue recall | 0.40 |
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 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:NAP301
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 80 | 1.1862516374146646 | -0.774814 | -31.14 | 1 | 16 | 16 | 0.84 | 0.20 | - | no | Open |
| 93 | 2.0802429921171286 | -0.849477 | -32.0076 | 3 | 18 | 14 | 0.74 | 0.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-32.008kcal/mol
Ligand efficiency (LE)
-0.8002kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.357
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
40HA
Physicochemical properties
Molecular weight
546.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.82
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
54.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
135.58kcal/mol
Minimised FF energy
80.71kcal/mol
SASA & burial
✓ computed
SASA (unbound)
841.6Ų
Total solvent-accessible surface area of free ligand
BSA total
692.8Ų
Buried surface area upon binding
BSA apolar
607.0Ų
Hydrophobic contacts buried
BSA polar
85.8Ų
Polar contacts buried
Fraction buried
82.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
87.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1858.0Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
2051.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
932.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)