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 mixed
SASA done
Strain ΔE
51.8 kcal/mol
Protein clashes
0
Internal clashes
15
Native overlap
contact recall 0.47, Jaccard 0.32, H-bond role recall 0.20
Reason: 15 internal clashes, strain 51.8 kcal/mol
strain ΔE 51.8 kcal/mol
15 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
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.514 kcal/mol/HA)
✓ Good fit quality (FQ -5.15)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (71% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Extreme strain energy (51.8 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (15)
Score
-17.493
kcal/mol
LE
-0.514
kcal/mol/HA
Fit Quality
-5.15
FQ (Leeson)
HAC
34
heavy atoms
MW
464
Da
LogP
0.01
cLogP
Interaction summary
HB 11
HY 0
PI 0
CLASH 0
⚠ Exposure 100%
Interaction summary
HB 11
HY 0
PI 0
CLASH 0
⚠ Exposure 100%
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 0.01
H-bonds 11
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (4/6 atoms exposed)phenyl (4/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (5 atoms exposed)
| Final rank | 3.070 | Score | -17.493 |
|---|---|---|---|
| Inter norm | -0.777 | Intra norm | 0.262 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 11 |
| Artifact reason | geometry warning; 15 clashes; 1 protein clash; high strain Δ 51.8 | ||
| Residues |
ARG22
ARG242
ARG337
ARG50
ASN20
ASP243
ASP385
ASP44
ASP47
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 | 7 | Native recall | 0.47 |
| Jaccard | 0.32 | 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
No hy · hydrophobic contacts detected for this pose.
CLASH · Clashes
No clash · clashes detected for this pose.
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 358 | 3.0698739561073647 | -0.776838 | -17.4927 | 11 | 14 | 7 | 0.47 | 0.20 | - | no | Current |
| 314 | 4.405127621198627 | -0.713025 | -16.7158 | 11 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 339 | 4.791021627238107 | -0.942997 | -24.7219 | 12 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 312 | 5.304016140782596 | -1.04266 | -28.8797 | 9 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 357 | 5.344659650549648 | -1.11311 | -25.0349 | 9 | 17 | 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
-17.493kcal/mol
Ligand efficiency (LE)
-0.5145kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.148
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
463.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.01
Lipinski: ≤ 5
Rotatable bonds
11
Conformational strain (MMFF94s)
Strain energy (ΔE)
51.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
205.44kcal/mol
Minimised FF energy
153.62kcal/mol
SASA & burial
✓ computed
SASA (unbound)
798.7Ų
Total solvent-accessible surface area of free ligand
BSA total
564.6Ų
Buried surface area upon binding
BSA apolar
453.4Ų
Hydrophobic contacts buried
BSA polar
111.2Ų
Polar contacts buried
Fraction buried
70.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2619.0Ų
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
1401.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)