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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
46.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.76, Jaccard 0.70, H-bond role recall 0.20
Reason: strain 46.5 kcal/mol
strain ΔE 46.5 kcal/mol
2 protein-contact clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.582 kcal/mol/HA)
✓ Good fit quality (FQ -5.96)
✓ Good H-bonds (3 bonds)
✓ Deep burial (86% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ Extreme strain energy (46.5 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (4)
✗ Many internal clashes (20)
Score
-21.532
kcal/mol
LE
-0.582
kcal/mol/HA
Fit Quality
-5.96
FQ (Leeson)
HAC
37
heavy atoms
MW
496
Da
LogP
2.38
cLogP
Interaction summary
HB 3
HY 24
PI 3
CLASH 2
Interaction summary
HB 3
HY 24
PI 3
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 | 2.202 | Score | -21.532 |
|---|---|---|---|
| Inter norm | -0.762 | Intra norm | 0.180 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 3 |
| Artifact reason | geometry warning; 20 clashes; 4 protein contact clashes; high strain Δ 46.5 | ||
| Residues |
ALA10
ASP22
GLU31
ILE61
ILE8
LEU23
LEU28
LEU68
NAP201
PHE32
PHE35
PRO27
PRO62
SER60
THR57
TYR122
VAL116
VAL9
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5SD8 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA10
ASN65
ASP22
GLN36
GLU31
GLY117
GLY21
ILE61
ILE8
LEU23
LEU68
NAP201
PHE32
PHE35
PRO62
SER60
THR137
THR57
TYR122
VAL116
VAL9
| ||
| Current overlap | 16 | Native recall | 0.76 |
| Jaccard | 0.70 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
Protein summary
200 residues
| Protein target | T01 | Atoms | 3128 |
|---|---|---|---|
| Residues | 200 | Chains | 2 |
| Residue summary | LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91 | ||
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:NAP201
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 420 | 2.202040043426332 | -0.761594 | -21.5322 | 3 | 18 | 16 | 0.76 | 0.20 | - | no | Current |
| 386 | 2.7607078051406773 | -0.726203 | -14.8438 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 405 | 3.2841898246993426 | -0.771985 | -25.082 | 6 | 14 | 7 | 0.33 | 0.20 | - | no | Open |
| 315 | 4.768441194813837 | -0.998446 | -31.3873 | 15 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 298 | 5.279426456791999 | -0.678437 | -19.2188 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 364 | 5.49298592197989 | -0.518654 | -12.2869 | 7 | 10 | 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
-21.532kcal/mol
Ligand efficiency (LE)
-0.5820kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.958
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
495.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.38
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
46.52kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
114.04kcal/mol
Minimised FF energy
67.52kcal/mol
SASA & burial
✓ computed
SASA (unbound)
792.5Ų
Total solvent-accessible surface area of free ligand
BSA total
684.4Ų
Buried surface area upon binding
BSA apolar
568.3Ų
Hydrophobic contacts buried
BSA polar
116.2Ų
Polar contacts buried
Fraction buried
86.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1720.2Ų
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
1677.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
619.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)