Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
27.1 kcal/mol
Protein clashes
0
Internal clashes
11
Native overlap
contact recall 0.63, Jaccard 0.52, H-bond role recall 0.00
Reason: 11 internal clashes
11 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.047 kcal/mol/HA)
✓ Good fit quality (FQ -9.89)
✓ Deep burial (85% SASA buried)
✓ Lipophilic contacts well-matched (94%)
✗ High strain energy (27.1 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-29.322
kcal/mol
LE
-1.047
kcal/mol/HA
Fit Quality
-9.89
FQ (Leeson)
HAC
28
heavy atoms
MW
437
Da
LogP
5.13
cLogP
Interaction summary
HB 2
HY 24
PI 4
CLASH 0
Interaction summary
HB 2
HY 24
PI 4
CLASH 0
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
No clash · clashes detected for this pose.
| Final rank | 0.369 | Score | -29.322 |
|---|---|---|---|
| Inter norm | -1.079 | Intra norm | 0.032 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 2 |
| Artifact reason | geometry warning; 11 clashes; 1 protein contact clash; moderate strain Δ 25.1 | ||
| Residues |
ARG14
CYS168
GLU217
LEU208
LEU209
LYS220
MET169
MET213
NAP301
PHE171
PHE97
PRO210
TRP221
TYR174
VAL206
HIS267
| ||
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 | 12 | Native recall | 0.63 |
| Jaccard | 0.52 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
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 | ||
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 39 | 0.3693664110595333 | -1.07874 | -29.3224 | 2 | 16 | 12 | 0.63 | 0.00 | - | no | Current |
| 43 | 0.7210979238282176 | -0.900495 | -19.8997 | 0 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-29.322kcal/mol
Ligand efficiency (LE)
-1.0472kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.886
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
437.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.13
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
90.38kcal/mol
Minimised FF energy
63.33kcal/mol
SASA & burial
✓ computed
SASA (unbound)
681.2Ų
Total solvent-accessible surface area of free ligand
BSA total
578.6Ų
Buried surface area upon binding
BSA apolar
545.5Ų
Hydrophobic contacts buried
BSA polar
33.1Ų
Polar contacts buried
Fraction buried
84.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
94.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1766.7Ų
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
930.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)