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
47.6 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.59, Jaccard 0.50, H-bond role recall 0.50
Reason: strain 47.6 kcal/mol
strain ΔE 47.6 kcal/mol
1 protein-contact clashes
60% of hydrophobic surface is solvent-exposed (9/15 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 (-0.908 kcal/mol/HA)
✓ Good fit quality (FQ -8.25)
✓ Good H-bonds (5 bonds)
✓ Deep burial (85% SASA buried)
✓ Lipophilic contacts well-matched (75%)
✗ Extreme strain energy (47.6 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-22.697
kcal/mol
LE
-0.908
kcal/mol/HA
Fit Quality
-8.25
FQ (Leeson)
HAC
25
heavy atoms
MW
359
Da
LogP
0.76
cLogP
Final rank
3.1355
rank score
Inter norm
-1.138
normalised
Contacts
13
H-bonds 11
Interaction summary
HBD 3
HBA 2
PC 1
HY 5
PI 1
CLASH 2
Interaction summary
HBD 3
HBA 2
PC 1
HY 5
PI 1
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | ligand | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG17
GLY225
HIS241
LEU188
LEU226
LEU229
LYS198
MET233
NDP302
PHE113
PRO115
SER111
SER227
TYR191
TYR194
VAL230
ARG287
| ||
| Current overlap | 10 | Native recall | 0.59 |
| Jaccard | 0.50 | RMSD | - |
| HB strict | 3 | Strict recall | 0.43 |
| HB same residue+role | 3 | HB role recall | 0.50 |
| HB same residue | 3 | HB residue recall | 0.60 |
Protein summary
274 residues
| Protein target | T05 | Atoms | 4108 |
|---|---|---|---|
| Residues | 274 | Chains | 2 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
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:NDP302
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 380 | 3.1355480419315134 | -1.13837 | -22.6973 | 11 | 13 | 10 | 0.59 | 0.50 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.697kcal/mol
Ligand efficiency (LE)
-0.9079kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.254
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
359.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.76
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
47.60kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-24.82kcal/mol
Minimised FF energy
-72.42kcal/mol
SASA & burial
✓ computed
SASA (unbound)
592.1Ų
Total solvent-accessible surface area of free ligand
BSA total
505.7Ų
Buried surface area upon binding
BSA apolar
379.7Ų
Hydrophobic contacts buried
BSA polar
126.0Ų
Polar contacts buried
Fraction buried
85.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
75.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1621.9Ų
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
2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1020.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)