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
27.7 kcal/mol
Protein clashes
4
Internal clashes
6
Native overlap
contact recall 0.47, Jaccard 0.45, H-bond role recall 0.20
Reason: 6 internal clashes
4 protein-contact clashes
6 intramolecular clashes
45% of hydrophobic surface appears solvent-exposed (5/11 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.167 kcal/mol/HA)
✓ Good fit quality (FQ -9.56)
✓ Good H-bonds (4 bonds)
✓ Deep burial (91% SASA buried)
✓ Lipophilic contacts well-matched (69%)
✗ High strain energy (27.7 kcal/mol)
✗ Geometry warnings
Score
-22.164
kcal/mol
LE
-1.167
kcal/mol/HA
Fit Quality
-9.56
FQ (Leeson)
HAC
19
heavy atoms
MW
267
Da
LogP
-1.59
cLogP
Final rank
0.9433
rank score
Inter norm
-1.519
normalised
Contacts
10
H-bonds 10
Interaction summary
HBD 4
PC 1
HY 3
PI 1
CLASH 6
Interaction summary
HBD 4
PC 1
HY 3
PI 1
CLASH 6
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 1.
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: permissive.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG17
ASP181
GLY225
HIS241
LEU188
LEU226
LEU229
LYS198
MET233
NDP302
PHE113
PRO115
SER111
SER112
SER227
TYR191
TYR194
VAL230
ARG287
| ||
| Current overlap | 9 | Native recall | 0.47 |
| Jaccard | 0.45 | RMSD | - |
| HB strict | 2 | Strict recall | 0.33 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 2 | HB residue recall | 0.40 |
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 26 | 0.887181998612708 | -1.72801 | -35.805 | 9 | 13 | 12 | 0.63 | 0.60 | - | no | Open |
| 23 | 0.9433337054698208 | -1.51897 | -22.1641 | 10 | 10 | 9 | 0.47 | 0.20 | - | no | Current |
| 24 | 2.7601386674642825 | -1.54229 | -27.3252 | 13 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 16 | 3.079463143285001 | -1.44424 | -25.8471 | 14 | 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
-22.164kcal/mol
Ligand efficiency (LE)
-1.1665kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.562
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
267.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-1.59
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
16.84kcal/mol
Minimised FF energy
-10.85kcal/mol
SASA & burial
✓ computed
SASA (unbound)
444.6Ų
Total solvent-accessible surface area of free ligand
BSA total
406.2Ų
Buried surface area upon binding
BSA apolar
280.4Ų
Hydrophobic contacts buried
BSA polar
125.8Ų
Polar contacts buried
Fraction buried
91.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
69.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1462.3Ų
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
1021.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)