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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
52.8 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.53, Jaccard 0.42, H-bond role recall 0.60
Reason: strain 52.8 kcal/mol
strain ΔE 52.8 kcal/mol
4 protein-contact clashes
4 intramolecular clashes
65% of hydrophobic surface is solvent-exposed (11/17 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
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.913 kcal/mol/HA)
✓ Good fit quality (FQ -8.30)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (69% SASA buried)
✓ Lipophilic contacts well-matched (73%)
✗ Extreme strain energy (52.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (5)
Score
-22.833
kcal/mol
LE
-0.913
kcal/mol/HA
Fit Quality
-8.30
FQ (Leeson)
HAC
25
heavy atoms
MW
358
Da
LogP
0.98
cLogP
Interaction summary
HB 9
HY 2
PI 0
CLASH 4
⚠ Exposure 64%
Interaction summary
HB 9
HY 2
PI 0
CLASH 4
⚠ Exposure 64%
Solvent-exposed hydrophobic surface — desolvation penalty likely
65% of hydrophobic surface is solvent-exposed (11/17 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 17
Buried (contacted) 6
Exposed 11
LogP 0.98
H-bonds 9
Exposed fragments:
phenyl (3/5 atoms exposed)phenyl (4/5 atoms exposed)aliphatic chain/group (4 atoms exposed)
| Final rank | 3.677 | Score | -22.833 |
|---|---|---|---|
| Inter norm | -1.042 | Intra norm | 0.128 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 9 |
| Artifact reason | geometry warning; 5 clashes; 3 protein clashes; high strain Δ 41.7 | ||
| Residues |
ARG242
ARG337
ASP243
ASP385
GLU384
LEU339
LEU382
MET386
PHE383
PRO338
THR241
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 | 8 | Native recall | 0.53 |
| Jaccard | 0.42 | 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 |
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
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 456 | 3.6773666047901026 | -1.04153 | -22.8326 | 9 | 12 | 8 | 0.53 | 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
-22.833kcal/mol
Ligand efficiency (LE)
-0.9133kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.303
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
358.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.98
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
52.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
82.07kcal/mol
Minimised FF energy
29.29kcal/mol
SASA & burial
✓ computed
SASA (unbound)
610.6Ų
Total solvent-accessible surface area of free ligand
BSA total
420.1Ų
Buried surface area upon binding
BSA apolar
307.0Ų
Hydrophobic contacts buried
BSA polar
113.1Ų
Polar contacts buried
Fraction buried
68.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
73.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2398.3Ų
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
3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1415.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)