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
16.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.60, Jaccard 0.41, H-bond role recall 0.20
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
100% of hydrophobic surface is solvent-exposed (23/23 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 (-0.774 kcal/mol/HA)
✓ Good fit quality (FQ -7.39)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (69% SASA buried)
✓ Lipophilic contacts well-matched (84%)
✗ Moderate strain (16.9 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-22.454
kcal/mol
LE
-0.774
kcal/mol/HA
Fit Quality
-7.39
FQ (Leeson)
HAC
29
heavy atoms
MW
397
Da
LogP
3.64
cLogP
Interaction summary
HB 6
HY 0
PI 0
CLASH 3
⚠ Exposure 100%
Interaction summary
HB 6
HY 0
PI 0
CLASH 3
⚠ 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
Solvent-exposed hydrophobic surface — desolvation penalty likely
100% of hydrophobic surface is solvent-exposed (23/23 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 23
Buried (contacted) 0
Exposed 23
LogP 3.64
H-bonds 6
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (5/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (8 atoms exposed)
| Final rank | 4.649 | Score | -22.454 |
|---|---|---|---|
| Inter norm | -0.876 | Intra norm | 0.102 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 6 |
| Artifact reason | geometry warning; 12 clashes; 3 protein clashes | ||
| Residues |
ARG242
ARG337
ARG50
ASP243
ASP385
ASP47
GLU384
LEU339
LEU382
LYS51
MET386
PHE383
PRO338
SER282
THR241
VAL336
| ||
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 | 0.41 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 376 | 3.0386066159493392 | -0.850471 | -17.8845 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 297 | 3.605093104015848 | -0.794204 | -18.4183 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 185 | 3.7913852384024302 | -0.958573 | -20.3291 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 277 | 4.649181311495193 | -0.876009 | -22.4539 | 6 | 16 | 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
-22.454kcal/mol
Ligand efficiency (LE)
-0.7743kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.391
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
397.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.64
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
33.28kcal/mol
Minimised FF energy
16.38kcal/mol
SASA & burial
✓ computed
SASA (unbound)
686.0Ų
Total solvent-accessible surface area of free ligand
BSA total
475.7Ų
Buried surface area upon binding
BSA apolar
399.4Ų
Hydrophobic contacts buried
BSA polar
76.3Ų
Polar contacts buried
Fraction buried
69.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
84.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2547.9Ų
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
1378.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)