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
27.2 kcal/mol
Protein clashes
6
Internal clashes
7
Native overlap
contact recall 0.53, Jaccard 0.45, H-bond role recall 0.33
Reason: 7 internal clashes
6 protein-contact clashes
7 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.727 kcal/mol/HA)
✓ Good fit quality (FQ -6.78)
✓ Good H-bonds (5 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (88%)
✗ High strain energy (27.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-19.621
kcal/mol
LE
-0.727
kcal/mol/HA
Fit Quality
-6.78
FQ (Leeson)
HAC
27
heavy atoms
MW
361
Da
LogP
3.10
cLogP
Interaction summary
HB 5
HY 18
PI 2
CLASH 7
Interaction summary
HB 5
HY 18
PI 2
CLASH 7
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
| Final rank | 4.485 | Score | -19.621 |
|---|---|---|---|
| Inter norm | -1.053 | Intra norm | 0.326 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 5 |
| Artifact reason | geometry warning; 9 clashes; 3 protein clashes; 2 cofactor-context clashes; moderate strain Δ 27.2 | ||
| Residues |
ARG17
LEU226
LEU229
NDP302
PHE113
SER111
SER112
SER227
TYR114
TYR194
VAL228
VAL230
| ||
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 | 9 | Native recall | 0.53 |
| Jaccard | 0.45 | RMSD | - |
| HB strict | 2 | Strict recall | 0.29 |
| HB same residue+role | 2 | HB role recall | 0.33 |
| HB same residue | 2 | HB residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 114 | 4.485285214902072 | -1.05291 | -19.6211 | 5 | 12 | 9 | 0.53 | 0.33 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.621kcal/mol
Ligand efficiency (LE)
-0.7267kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.780
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
361.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.10
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.18kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
130.14kcal/mol
Minimised FF energy
102.97kcal/mol
SASA & burial
✓ computed
SASA (unbound)
625.1Ų
Total solvent-accessible surface area of free ligand
BSA total
500.8Ų
Buried surface area upon binding
BSA apolar
439.8Ų
Hydrophobic contacts buried
BSA polar
61.0Ų
Polar contacts buried
Fraction buried
80.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
87.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1691.5Ų
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
1046.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)