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
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
33.2 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.95, Jaccard 0.86, H-bond role recall 0.20
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.361 kcal/mol/HA)
✓ Good fit quality (FQ -13.26)
✓ Good H-bonds (3 bonds)
✓ Deep burial (86% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ Very high strain energy (33.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-42.207
kcal/mol
LE
-1.361
kcal/mol/HA
Fit Quality
-13.26
FQ (Leeson)
HAC
31
heavy atoms
MW
442
Da
LogP
3.42
cLogP
Interaction summary
HB 3
HY 24
PI 5
CLASH 2
Interaction summary
HB 3
HY 24
PI 5
CLASH 2
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 | 1.592 | Score | -42.207 |
|---|---|---|---|
| Inter norm | -0.993 | Intra norm | -0.368 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 3 |
| Artifact reason | geometry warning; 9 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 33.2 | ||
| Residues |
ARG14
ASP161
CYS168
GLU217
GLY205
LEU208
LEU209
LYS220
MET213
NAP301
PHE171
PHE97
PRO210
PRO99
SER207
SER95
TRP221
TYR174
TYR98
VAL206
| ||
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 | 18 | Native recall | 0.95 |
| Jaccard | 0.86 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 147 | 1.5635027705925468 | -0.894154 | -35.1376 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 122 | 1.5920866044161133 | -0.993348 | -42.2073 | 3 | 20 | 18 | 0.95 | 0.20 | - | no | Current |
| 153 | 2.131630805612641 | -0.899909 | -35.4738 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 129 | 2.484017583611928 | -0.837134 | -32.8303 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 103 | 2.564828689169267 | -0.799128 | -34.3677 | 13 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 119 | 3.47977923974193 | -0.839534 | -39.1456 | 5 | 18 | 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
-42.207kcal/mol
Ligand efficiency (LE)
-1.3615kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-13.264
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
442.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.42
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
42.71kcal/mol
Minimised FF energy
9.47kcal/mol
SASA & burial
✓ computed
SASA (unbound)
684.0Ų
Total solvent-accessible surface area of free ligand
BSA total
587.1Ų
Buried surface area upon binding
BSA apolar
483.3Ų
Hydrophobic contacts buried
BSA polar
103.7Ų
Polar contacts buried
Fraction buried
85.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1683.0Ų
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
908.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)