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
33.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.60, Jaccard 0.47, H-bond role recall 0.40
Reason: no major geometry red flags detected
1 protein-contact clashes
100% of hydrophobic surface is solvent-exposed (21/21 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 (-0.898 kcal/mol/HA)
✓ Good fit quality (FQ -8.75)
✓ Strong H-bond network (12 bonds)
✓ Deep burial (73% SASA buried)
✓ Lipophilic contacts well-matched (71%)
✗ Very high strain energy (33.5 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-27.836
kcal/mol
LE
-0.898
kcal/mol/HA
Fit Quality
-8.75
FQ (Leeson)
HAC
31
heavy atoms
MW
436
Da
LogP
-0.56
cLogP
Interaction summary
HB 12
HY 0
PI 0
CLASH 1
⚠ Exposure 100%
Interaction summary
HB 12
HY 0
PI 0
CLASH 1
⚠ Exposure 100%
Solvent-exposed hydrophobic surface — desolvation penalty likely
100% of hydrophobic surface is solvent-exposed (21/21 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 21
Buried (contacted) 0
Exposed 21
LogP -0.56
H-bonds 12
Exposed fragments:
phenyl (2/3 atoms exposed)phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (5/6 atoms exposed)aliphatic chain/group (6 atoms exposed)
| Final rank | 3.264 | Score | -27.836 |
|---|---|---|---|
| Inter norm | -0.997 | Intra norm | 0.099 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 12 |
| Artifact reason | geometry warning; 11 clashes; 2 protein clashes; high strain Δ 33.5 | ||
| Residues |
ARG242
ARG337
ASP243
ASP385
GLU384
LEU339
LEU382
LYS51
PHE383
SER282
THR241
VAL335
VAL336
| ||
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
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 | 9 | Native recall | 0.60 |
| Jaccard | 0.47 | RMSD | - |
| HB strict | 2 | Strict recall | 0.33 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.40 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 84 | 1.0179927732673884 | -1.02326 | -25.6202 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 87 | 3.2642859531252832 | -0.996734 | -27.8364 | 12 | 13 | 9 | 0.60 | 0.40 | - | no | Current |
| 86 | 3.3606023215307887 | -0.929678 | -30.7755 | 8 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 94 | 3.411734690087445 | -0.925891 | -27.3176 | 9 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 66 | 3.4554389482171013 | -0.84221 | -25.2275 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 83 | 4.060877043540257 | -0.820497 | -20.7829 | 8 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 81 | 4.253628773031853 | -0.609689 | -21.6506 | 7 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 66 | 4.689246763870224 | -0.774342 | -20.4763 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 45 | 5.218613317744509 | -0.936281 | -18.0731 | 14 | 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
-27.836kcal/mol
Ligand efficiency (LE)
-0.8979kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.748
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
436.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.56
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
168.04kcal/mol
Minimised FF energy
134.54kcal/mol
SASA & burial
✓ computed
SASA (unbound)
700.5Ų
Total solvent-accessible surface area of free ligand
BSA total
513.9Ų
Buried surface area upon binding
BSA apolar
363.2Ų
Hydrophobic contacts buried
BSA polar
150.6Ų
Polar contacts buried
Fraction buried
73.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
70.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2459.4Ų
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
1389.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)