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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
9.7 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.63, Jaccard 0.63, H-bond role recall 0.40
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.135 kcal/mol/HA)
✓ Good fit quality (FQ -9.10)
✓ Deep burial (85% SASA buried)
✓ Lipophilic contacts well-matched (77%)
✗ Moderate strain (9.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (5)
Score
-20.438
kcal/mol
LE
-1.135
kcal/mol/HA
Fit Quality
-9.10
FQ (Leeson)
HAC
18
heavy atoms
MW
280
Da
LogP
2.77
cLogP
Final rank
-0.5706
rank score
Inter norm
-1.332
normalised
Contacts
12
H-bonds 5
Interaction summary
HBD 1
HBA 1
HY 3
PI 3
CLASH 2
Interaction summary
HBD 1
HBA 1
HY 3
PI 3
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
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 | 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 | 12 | Native recall | 0.63 |
| Jaccard | 0.63 | RMSD | - |
| HB strict | 3 | Strict recall | 0.50 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 53 | -0.5705884164466357 | -1.33247 | -20.438 | 5 | 12 | 12 | 0.63 | 0.40 | - | no | Current |
| 80 | 3.86789389937781 | -1.16343 | -18.2685 | 6 | 13 | 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
-20.438kcal/mol
Ligand efficiency (LE)
-1.1354kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.100
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
18HA
Physicochemical properties
Molecular weight
279.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.77
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
28.27kcal/mol
Minimised FF energy
18.53kcal/mol
SASA & burial
✓ computed
SASA (unbound)
502.3Ų
Total solvent-accessible surface area of free ligand
BSA total
427.8Ų
Buried surface area upon binding
BSA apolar
329.9Ų
Hydrophobic contacts buried
BSA polar
97.8Ų
Polar contacts buried
Fraction buried
85.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
77.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1511.8Ų
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
1066.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)