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
Weak
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
31.4 kcal/mol
Protein clashes
0
Internal clashes
6
Native overlap
contact recall 0.47, Jaccard 0.37, H-bond role recall 0.60
Reason: 6 internal clashes
6 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.977 kcal/mol/HA)
✓ Good fit quality (FQ -8.18)
✓ Good H-bonds (4 bonds)
✓ Deep burial (76% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ Very high strain energy (31.4 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-19.540
kcal/mol
LE
-0.977
kcal/mol/HA
Fit Quality
-8.18
FQ (Leeson)
HAC
20
heavy atoms
MW
268
Da
LogP
1.39
cLogP
Final rank
2.7116
rank score
Inter norm
-1.099
normalised
Contacts
11
H-bonds 5
Interaction summary
HBD 3
HBA 1
HY 2
PI 0
CLASH 0
Interaction summary
HBD 3
HBA 1
HY 2
PI 0
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 1NJJ | Contacts | 15 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG22
ARG242
ARG337
ARG342
ASP243
ASP385
GLN341
GLU384
LEU25
LEU339
LEU382
PRO340
PRO344
SER282
THR241
| ||
| Current overlap | 7 | Native recall | 0.47 |
| Jaccard | 0.37 | RMSD | - |
| HB strict | 2 | Strict recall | 0.33 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 3 | HB residue recall | 0.60 |
Protein summary
398 residues
| Protein target | T14 | Atoms | 6140 |
|---|---|---|---|
| Residues | 398 | Chains | 1 |
| Residue summary | VAL:592; LEU:513; LYS:484; ARG:432; PHE:420; ILE:418; ASP:349; THR:322; TYR:315; PRO:308; GLU:301; ALA:290; SER:253; GLY:217; ASN:210; GLN:170 | ||
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:ORX602
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 217 | -0.2376045864496836 | -1.60016 | -30.9228 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 215 | -0.20071805542564133 | -1.59887 | -30.9614 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 186 | 0.08567012867872399 | -1.61571 | -31.3363 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 182 | 0.11636898087690341 | -1.61336 | -31.302 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 183 | 0.1270339347097935 | -1.6158 | -31.3544 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 134 | 1.8748499275367299 | -1.46971 | -28.8277 | 6 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 207 | 2.711615751910029 | -1.09904 | -19.5402 | 5 | 11 | 7 | 0.47 | 0.60 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.540kcal/mol
Ligand efficiency (LE)
-0.9770kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.176
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
268.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.39
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
63.03kcal/mol
Minimised FF energy
31.63kcal/mol
SASA & burial
✓ computed
SASA (unbound)
514.0Ų
Total solvent-accessible surface area of free ligand
BSA total
393.2Ų
Buried surface area upon binding
BSA apolar
322.7Ų
Hydrophobic contacts buried
BSA polar
70.5Ų
Polar contacts buried
Fraction buried
76.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2399.6Ų
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
3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1391.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)