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
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
21.7 kcal/mol
Protein clashes
0
Internal clashes
12
Native overlap
contact recall 0.48, Jaccard 0.40, H-bond role recall 0.00
Reason: 12 internal clashes
12 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.908 kcal/mol/HA)
✓ Good fit quality (FQ -8.85)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ High strain energy (21.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-28.158
kcal/mol
LE
-0.908
kcal/mol/HA
Fit Quality
-8.85
FQ (Leeson)
HAC
31
heavy atoms
MW
416
Da
LogP
3.98
cLogP
Interaction summary
HB 2
HY 24
PI 2
CLASH 0
Interaction summary
HB 2
HY 24
PI 2
CLASH 0
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
| Final rank | 2.047 | Score | -28.158 |
|---|---|---|---|
| Inter norm | -0.849 | Intra norm | -0.060 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 2 |
| Artifact reason | geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 21.6 | ||
| Residues |
ARG29
ASP22
GLU31
GLY21
LEU23
LEU28
NAP201
PHE32
PHE35
PRO27
SER60
THR57
TRP25
VAL116
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5SD8 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA10
ASN65
ASP22
GLN36
GLU31
GLY117
GLY21
ILE61
ILE8
LEU23
LEU68
NAP201
PHE32
PHE35
PRO62
SER60
THR137
THR57
TYR122
VAL116
VAL9
| ||
| Current overlap | 10 | Native recall | 0.48 |
| Jaccard | 0.40 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
Protein summary
200 residues
| Protein target | T02 | Atoms | 3128 |
|---|---|---|---|
| Residues | 200 | Chains | 2 |
| Residue summary | LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91 | ||
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:NAP201
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 524 | 2.046686383842395 | -0.848771 | -28.1584 | 2 | 14 | 10 | 0.48 | 0.00 | - | no | Current |
| 512 | 2.4098857191611005 | -0.679795 | -22.8455 | 4 | 15 | 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
-28.158kcal/mol
Ligand efficiency (LE)
-0.9083kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.849
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
416.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.98
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.71kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
48.33kcal/mol
Minimised FF energy
26.62kcal/mol
SASA & burial
✓ computed
SASA (unbound)
732.6Ų
Total solvent-accessible surface area of free ligand
BSA total
593.9Ų
Buried surface area upon binding
BSA apolar
492.2Ų
Hydrophobic contacts buried
BSA polar
101.8Ų
Polar contacts buried
Fraction buried
81.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1676.2Ų
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
1677.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
626.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)