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
39.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.60, Jaccard 0.45, H-bond role recall 0.20
Reason: no major geometry red flags detected
2 protein-contact clashes
96% of hydrophobic surface is solvent-exposed (27/28 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 (-0.605 kcal/mol/HA)
✓ Good fit quality (FQ -6.20)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (70% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ Very high strain energy (39.4 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (19)
Score
-22.398
kcal/mol
LE
-0.605
kcal/mol/HA
Fit Quality
-6.20
FQ (Leeson)
HAC
37
heavy atoms
MW
510
Da
LogP
5.36
cLogP
Interaction summary
HB 8
HY 2
PI 0
CLASH 2
⚠ Exposure 96%
Interaction summary
HB 8
HY 2
PI 0
CLASH 2
⚠ Exposure 96%
Solvent-exposed hydrophobic surface — desolvation penalty likely
96% of hydrophobic surface is solvent-exposed (27/28 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 28
Buried (contacted) 1
Exposed 27
LogP 5.36
H-bonds 8
Exposed fragments:
phenyl (4/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (5/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 3.541 | Score | -22.398 |
|---|---|---|---|
| Inter norm | -0.712 | Intra norm | 0.106 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 8 |
| Artifact reason | geometry warning; 19 clashes; 1 protein clash; high strain Δ 39.4 | ||
| Residues |
ARG22
ARG242
ASN20
ASP243
ASP385
ASP47
GLN341
LEU25
LEU382
LYS51
SER282
THR21
THR241
THR285
| ||
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 | 0.45 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 600 | 1.7891122435833013 | -0.850133 | -27.6099 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 611 | 1.8854541359846666 | -0.744048 | -18.7794 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 600 | 1.912824126418511 | -0.919529 | -32.6385 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 595 | 2.3928452038013317 | -0.722626 | -24.9806 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 588 | 2.9213174943752986 | -0.78739 | -27.4334 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 603 | 3.4725507700301645 | -0.556151 | -19.3613 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 585 | 3.5413949258232296 | -0.711709 | -22.3977 | 8 | 14 | 9 | 0.60 | 0.20 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.398kcal/mol
Ligand efficiency (LE)
-0.6053kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.197
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
509.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.36
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
39.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
11.54kcal/mol
Minimised FF energy
-27.87kcal/mol
SASA & burial
✓ computed
SASA (unbound)
837.5Ų
Total solvent-accessible surface area of free ligand
BSA total
589.8Ų
Buried surface area upon binding
BSA apolar
476.1Ų
Hydrophobic contacts buried
BSA polar
113.7Ų
Polar contacts buried
Fraction buried
70.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2634.2Ų
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
1429.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)