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 mixed
SASA done
Strain ΔE
7.4 kcal/mol
Protein clashes
0
Internal clashes
2
Native overlap
contact recall 0.53, Jaccard 0.53, H-bond role recall 0.20
Reason: no major geometry red flags detected
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (7.4 kcal/mol)
✓ Excellent LE (-1.258 kcal/mol/HA)
✓ Good fit quality (FQ -10.92)
✓ Deep burial (82% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-27.669
kcal/mol
LE
-1.258
kcal/mol/HA
Fit Quality
-10.92
FQ (Leeson)
HAC
22
heavy atoms
MW
314
Da
LogP
2.49
cLogP
Interaction summary
HB 1
HY 15
PI 2
CLASH 2
Interaction summary
HB 1
HY 15
PI 2
CLASH 2
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 | -0.169 | Score | -27.669 |
|---|---|---|---|
| Inter norm | -1.346 | Intra norm | 0.088 |
| Top1000 | no | Excluded | no |
| Contacts | 10 | H-bonds | 1 |
| Artifact reason | geometry warning; 8 clashes; 1 protein contact clash; 2 cofactor-context clashes | ||
| Residues |
ARG17
HIS241
LEU188
LEU226
LEU229
MET233
NDP302
PHE113
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 544 | -0.16898207418400796 | -1.34578 | -27.6688 | 1 | 10 | 10 | 0.53 | 0.20 | - | no | Current |
| 549 | 4.046147766041832 | -0.878836 | -16.5857 | 4 | 9 | 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
-27.669kcal/mol
Ligand efficiency (LE)
-1.2577kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.919
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
314.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.49
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
7.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
4.65kcal/mol
Minimised FF energy
-2.76kcal/mol
SASA & burial
✓ computed
SASA (unbound)
579.3Ų
Total solvent-accessible surface area of free ligand
BSA total
474.4Ų
Buried surface area upon binding
BSA apolar
406.7Ų
Hydrophobic contacts buried
BSA polar
67.7Ų
Polar contacts buried
Fraction buried
81.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1645.8Ų
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
1032.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)