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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
15.2 kcal/mol
Protein clashes
3
Internal clashes
4
Native overlap
contact recall 0.68, Jaccard 0.54, H-bond role recall 0.00
Reason: no major geometry red flags detected
3 protein-contact clashes
4 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.210 kcal/mol/HA)
✓ Good fit quality (FQ -11.29)
✓ Good H-bonds (3 bonds)
✓ Deep burial (98% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Moderate strain (15.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-32.675
kcal/mol
LE
-1.210
kcal/mol/HA
Fit Quality
-11.29
FQ (Leeson)
HAC
27
heavy atoms
MW
394
Da
LogP
1.81
cLogP
Final rank
1.8164
rank score
Inter norm
-1.196
normalised
Contacts
18
H-bonds 5
Interaction summary
HBA 3
HY 8
PI 3
CLASH 4
Interaction summary
HBA 3
HY 8
PI 3
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
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 | 13 | Native recall | 0.68 |
| Jaccard | 0.54 | 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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 71 | 0.3760571057301034 | -1.0325 | -30.4005 | 11 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 58 | 1.0304108529340756 | -1.16052 | -31.0795 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 99 | 1.816352109006644 | -1.19614 | -32.6755 | 5 | 18 | 13 | 0.68 | 0.00 | - | no | Current |
| 97 | 2.1905649553176523 | -0.774236 | -19.1478 | 9 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 65 | 2.5848210356258168 | -0.907266 | -23.2853 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 105 | 2.8188096670692153 | -0.81193 | -22.222 | 6 | 11 | 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
-32.675kcal/mol
Ligand efficiency (LE)
-1.2102kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.291
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
393.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.81
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.15kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
112.83kcal/mol
Minimised FF energy
97.68kcal/mol
SASA & burial
✓ computed
SASA (unbound)
603.9Ų
Total solvent-accessible surface area of free ligand
BSA total
594.7Ų
Buried surface area upon binding
BSA apolar
473.6Ų
Hydrophobic contacts buried
BSA polar
121.2Ų
Polar contacts buried
Fraction buried
98.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
79.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1608.3Ų
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
926.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)