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 but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
16.1 kcal/mol
Protein clashes
3
Internal clashes
6
Native overlap
contact recall 0.53, Jaccard 0.53, H-bond role recall 0.20
Reason: 6 internal clashes
3 protein-contact clashes
6 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.937 kcal/mol/HA)
✓ Good fit quality (FQ -8.52)
✓ Good H-bonds (3 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ Moderate strain (16.1 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-23.423
kcal/mol
LE
-0.937
kcal/mol/HA
Fit Quality
-8.52
FQ (Leeson)
HAC
25
heavy atoms
MW
406
Da
LogP
4.87
cLogP
Interaction summary
HB 3
HY 18
PI 3
CLASH 6
Interaction summary
HB 3
HY 18
PI 3
CLASH 6
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 | 1.583 | Score | -23.423 |
|---|---|---|---|
| Inter norm | -0.995 | Intra norm | 0.058 |
| Top1000 | no | Excluded | no |
| Contacts | 10 | H-bonds | 3 |
| Artifact reason | geometry warning; 7 clashes; 1 protein clash; 4 cofactor-context clashes | ||
| Residues |
ARG17
HIS241
LEU188
LEU226
LEU229
NDP302
PHE113
SER111
TYR194
ARG287
| ||
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 | 10 | Native recall | 0.53 |
| Jaccard | 0.53 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 17 | 1.5828550760938294 | -0.994883 | -23.4228 | 3 | 10 | 10 | 0.53 | 0.20 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.423kcal/mol
Ligand efficiency (LE)
-0.9369kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.517
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
406.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.87
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
63.01kcal/mol
Minimised FF energy
46.95kcal/mol
SASA & burial
✓ computed
SASA (unbound)
643.9Ų
Total solvent-accessible surface area of free ligand
BSA total
498.9Ų
Buried surface area upon binding
BSA apolar
406.4Ų
Hydrophobic contacts buried
BSA polar
92.5Ų
Polar contacts buried
Fraction buried
77.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1714.2Ų
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
1005.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)