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
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
34.3 kcal/mol
Protein clashes
0
Internal clashes
3
Native overlap
contact recall 0.40, Jaccard 0.29, H-bond role recall 0.60
Reason: no major geometry red flags detected
3 intramolecular clashes
100% of hydrophobic surface is solvent-exposed (22/22 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.754 kcal/mol/HA)
✓ Good fit quality (FQ -7.20)
✓ Good H-bonds (5 bonds)
✓ Good burial (59% SASA buried)
✓ Lipophilic contacts well-matched (99%)
✗ Very high strain energy (34.3 kcal/mol)
✗ Geometry warnings
Score
-21.867
kcal/mol
LE
-0.754
kcal/mol/HA
Fit Quality
-7.20
FQ (Leeson)
HAC
29
heavy atoms
MW
411
Da
LogP
-4.55
cLogP
Interaction summary
HB 5
HY 0
PI 0
CLASH 0
⚠ Exposure 100%
Interaction summary
HB 5
HY 0
PI 0
CLASH 0
⚠ Exposure 100%
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
No hy · hydrophobic contacts detected for this pose.
CLASH · Clashes
No clash · clashes detected for this pose.
Solvent-exposed hydrophobic surface — desolvation penalty likely
100% of hydrophobic surface is solvent-exposed (22/22 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 22
Buried (contacted) 0
Exposed 22
LogP -4.55
H-bonds 5
Exposed fragments:
pyridyl (5/6 atoms exposed)pyridyl (19/26 atoms exposed)
| Final rank | 1.894 | Score | -21.867 |
|---|---|---|---|
| Inter norm | -0.754 | Intra norm | 0.000 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 5 |
| Artifact reason | geometry warning; 3 clashes; 2 protein clashes; high strain Δ 34.3 | ||
| Residues |
ALA283
ARG22
ARG337
ASN20
ASP385
GLU384
LEU339
PHE284
SER282
THR21
THR285
TYR370
| ||
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 | 6 | Native recall | 0.40 |
| Jaccard | 0.29 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | 0.026034593906726175 | -0.910505 | -26.4046 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 31 | 1.893535960009002 | -0.754031 | -21.8669 | 5 | 12 | 6 | 0.40 | 0.60 | - | no | Current |
| 20 | 2.3400175302541997 | -1.02046 | -29.5932 | 7 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 26 | 2.3479370783872295 | -1.01555 | -29.4509 | 7 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 16 | 3.4877812498585308 | -0.867403 | -25.1507 | 7 | 20 | 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
-21.867kcal/mol
Ligand efficiency (LE)
-0.7540kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.198
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
410.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-4.55
Lipinski: ≤ 5
Rotatable bonds
0
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.31kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
490.55kcal/mol
Minimised FF energy
456.24kcal/mol
SASA & burial
✓ computed
SASA (unbound)
771.6Ų
Total solvent-accessible surface area of free ligand
BSA total
456.8Ų
Buried surface area upon binding
BSA apolar
453.4Ų
Hydrophobic contacts buried
BSA polar
3.4Ų
Polar contacts buried
Fraction buried
59.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
99.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2735.1Ų
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
1377.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)