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
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
36.1 kcal/mol
Protein clashes
2
Internal clashes
3
Native overlap
contact recall 0.65, Jaccard 0.55, H-bond role recall 0.33
Reason: no major geometry red flags detected
2 protein-contact clashes
3 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.670 kcal/mol/HA)
✓ Good fit quality (FQ -7.12)
✓ Good burial (64% SASA buried)
✓ Lipophilic contacts well-matched (84%)
✗ Very high strain energy (36.1 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (4)
✗ Many internal clashes (21)
Score
-28.810
kcal/mol
LE
-0.670
kcal/mol/HA
Fit Quality
-7.12
FQ (Leeson)
HAC
43
heavy atoms
MW
577
Da
LogP
6.54
cLogP
Final rank
2.1421
rank score
Inter norm
-0.702
normalised
Contacts
14
H-bonds 11
Interaction summary
HBD 2
HY 6
PI 3
CLASH 3
Interaction summary
HBD 2
HY 6
PI 3
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.
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 | 11 | Native recall | 0.65 |
| Jaccard | 0.55 | RMSD | - |
| HB strict | 3 | Strict recall | 0.43 |
| HB same residue+role | 2 | HB role recall | 0.33 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 237 | 2.1421301834227364 | -0.701501 | -28.81 | 11 | 14 | 11 | 0.65 | 0.33 | - | no | Current |
| 228 | 2.957704255063165 | -0.561153 | -22.3442 | 11 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 370 | 3.1171011997186038 | -0.584444 | -23.6807 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 187 | 3.6334780697999856 | -0.684482 | -23.0287 | 8 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 261 | 4.63481545208983 | -0.750261 | -27.7571 | 11 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 172 | 6.106050121218517 | -0.608691 | -21.2125 | 15 | 20 | 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
-28.810kcal/mol
Ligand efficiency (LE)
-0.6700kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.121
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
43HA
Physicochemical properties
Molecular weight
576.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.54
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
36.08kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
158.94kcal/mol
Minimised FF energy
122.87kcal/mol
SASA & burial
✓ computed
SASA (unbound)
858.5Ų
Total solvent-accessible surface area of free ligand
BSA total
549.6Ų
Buried surface area upon binding
BSA apolar
461.1Ų
Hydrophobic contacts buried
BSA polar
88.5Ų
Polar contacts buried
Fraction buried
64.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1871.2Ų
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
2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1050.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)