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
88.3 kcal/mol
Protein clashes
5
Internal clashes
8
Native overlap
contact recall 0.76, Jaccard 0.64, H-bond role recall 0.20
Reason: 8 internal clashes, strain 88.3 kcal/mol
strain ΔE 88.3 kcal/mol
5 protein-contact clashes
8 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Acceptable LE (-0.217 kcal/mol/HA)
✓ Good fit quality (FQ -2.45)
✓ Good H-bonds (4 bonds)
✓ Deep burial (80% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ Extreme strain energy (88.3 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (9)
✗ Many internal clashes (23)
Score
-12.385
kcal/mol
LE
-0.217
kcal/mol/HA
Fit Quality
-2.45
FQ (Leeson)
HAC
57
heavy atoms
MW
807
Da
LogP
-0.10
cLogP
Final rank
3.7324
rank score
Inter norm
-0.448
normalised
Contacts
20
H-bonds 7
Interaction summary
HBA 4
HY 9
PI 1
CLASH 8
Interaction summary
HBA 4
HY 9
PI 1
CLASH 8
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| 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 | 0.64 | 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 | T02 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 91 | 3.7323907553572124 | -0.447926 | -12.3849 | 7 | 20 | 16 | 0.76 | 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
-12.385kcal/mol
Ligand efficiency (LE)
-0.2173kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-2.451
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
57HA
Physicochemical properties
Molecular weight
806.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.10
Lipinski: ≤ 5
Rotatable bonds
14
Conformational strain (MMFF94s)
Strain energy (ΔE)
88.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
175.84kcal/mol
Minimised FF energy
87.50kcal/mol
SASA & burial
✓ computed
SASA (unbound)
1000.4Ų
Total solvent-accessible surface area of free ligand
BSA total
797.9Ų
Buried surface area upon binding
BSA apolar
574.9Ų
Hydrophobic contacts buried
BSA polar
222.9Ų
Polar contacts buried
Fraction buried
79.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1823.3Ų
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
582.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)