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
19.3 kcal/mol
Protein clashes
2
Internal clashes
3
Native overlap
contact recall 0.65, Jaccard 0.50, H-bond role recall 0.50
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 (-0.926 kcal/mol/HA)
✓ Good fit quality (FQ -8.74)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (69%)
✗ Moderate strain (19.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-25.921
kcal/mol
LE
-0.926
kcal/mol/HA
Fit Quality
-8.74
FQ (Leeson)
HAC
28
heavy atoms
MW
400
Da
LogP
1.38
cLogP
Interaction summary
HB 9
HY 23
PI 3
CLASH 3
Interaction summary
HB 9
HY 23
PI 3
CLASH 3
| Final rank | 3.360 | Score | -25.921 |
|---|---|---|---|
| Inter norm | -1.048 | Intra norm | 0.123 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 9 |
| Artifact reason | geometry warning; 11 clashes; 2 protein clashes; 1 severe cofactor-context clash | ||
| Residues |
ALA182
ARG17
ASP181
GLY225
LEU188
LEU226
LEU229
MET183
NDP302
PHE113
SER111
SER112
SER227
TYR114
TYR194
ARG287
| ||
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
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 | 0.50 | RMSD | - |
| HB strict | 3 | Strict recall | 0.43 |
| HB same residue+role | 3 | HB role recall | 0.50 |
| HB same residue | 3 | HB residue recall | 0.60 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 554 | 2.6476724389697357 | -0.920456 | -26.2372 | 5 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 569 | 2.791537985089909 | -0.869779 | -23.8677 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 504 | 3.3602686908640718 | -1.04839 | -25.9211 | 9 | 16 | 11 | 0.65 | 0.50 | - | no | Current |
| 514 | 3.463700765775954 | -0.916212 | -22.9905 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 549 | 3.687891063104616 | -0.894262 | -23.7986 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 551 | 4.325699686745317 | -0.778701 | -23.0924 | 5 | 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
-25.921kcal/mol
Ligand efficiency (LE)
-0.9258kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.739
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
400.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.38
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-134.92kcal/mol
Minimised FF energy
-154.24kcal/mol
SASA & burial
✓ computed
SASA (unbound)
672.5Ų
Total solvent-accessible surface area of free ligand
BSA total
538.3Ų
Buried surface area upon binding
BSA apolar
371.1Ų
Hydrophobic contacts buried
BSA polar
167.2Ų
Polar contacts buried
Fraction buried
80.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
68.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1624.5Ų
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
1049.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)