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 high
Native mixed
SASA done
Strain ΔE
21.3 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.47, Jaccard 0.42, H-bond role recall 0.33
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.778 kcal/mol/HA)
✓ Good fit quality (FQ -14.57)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (96% SASA buried)
✓ Lipophilic contacts well-matched (63%)
✗ High strain energy (21.3 kcal/mol)
✗ Geometry warnings
Score
-33.776
kcal/mol
LE
-1.778
kcal/mol/HA
Fit Quality
-14.57
FQ (Leeson)
HAC
19
heavy atoms
MW
268
Da
LogP
-2.20
cLogP
Interaction summary
HB 8
HY 12
PI 2
CLASH 2
Interaction summary
HB 8
HY 12
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 | 0.904 | Score | -33.776 |
|---|---|---|---|
| Inter norm | -1.782 | Intra norm | 0.004 |
| Top1000 | no | Excluded | no |
| Contacts | 10 | H-bonds | 8 |
| Artifact reason | geometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 21.3 | ||
| Residues |
ARG17
ASP181
GLY225
LEU188
LEU226
MET183
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 | 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 | 8 | Native recall | 0.47 |
| Jaccard | 0.42 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 126 | -0.5879377610528022 | -1.63674 | -28.6704 | 12 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 120 | 0.9041903580328218 | -1.78179 | -33.7757 | 8 | 10 | 8 | 0.47 | 0.33 | - | no | Current |
| 84 | 1.3951132055642954 | -1.31974 | -22.3982 | 7 | 10 | 10 | 0.59 | 0.17 | - | no | Open |
| 183 | 1.6114407945426672 | -0.996377 | -18.1312 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 116 | 1.8405702221899884 | -1.63635 | -29.0274 | 16 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 117 | 3.98837453237915 | -1.40899 | -25.9622 | 10 | 12 | 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
-33.776kcal/mol
Ligand efficiency (LE)
-1.7777kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-14.571
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
268.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-2.20
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
35.45kcal/mol
Minimised FF energy
14.12kcal/mol
SASA & burial
✓ computed
SASA (unbound)
456.7Ų
Total solvent-accessible surface area of free ligand
BSA total
436.3Ų
Buried surface area upon binding
BSA apolar
275.3Ų
Hydrophobic contacts buried
BSA polar
161.0Ų
Polar contacts buried
Fraction buried
95.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
63.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1441.6Ų
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
1018.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)