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
46.4 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.67, Jaccard 0.56, H-bond role recall 0.00
Reason: strain 46.4 kcal/mol
strain ΔE 46.4 kcal/mol
5 protein-contact clashes
5 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.817 kcal/mol/HA)
✓ Good fit quality (FQ -7.71)
✓ Good H-bonds (3 bonds)
✓ Deep burial (97% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ Extreme strain energy (46.4 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-22.874
kcal/mol
LE
-0.817
kcal/mol/HA
Fit Quality
-7.71
FQ (Leeson)
HAC
28
heavy atoms
MW
417
Da
LogP
4.32
cLogP
Interaction summary
HB 3
HY 24
PI 3
CLASH 5
Interaction summary
HB 3
HY 24
PI 3
CLASH 5
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 | 2.669 | Score | -22.874 |
|---|---|---|---|
| Inter norm | -0.916 | Intra norm | 0.068 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 3 |
| Artifact reason | geometry warning; 13 clashes; 1 protein clash; high strain Δ 46.4 | ||
| Residues |
ALA34
ARG100
ARG59
ASP54
GLN56
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE58
PHE94
PRO91
SER98
THR86
VAL32
VAL33
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA34
ASP54
HIS182
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE233
PHE58
PHE94
PRO91
SER89
THR184
THR86
TRP49
TYR166
TYR57
VAL32
VAL33
| ||
| Current overlap | 14 | Native recall | 0.67 |
| Jaccard | 0.56 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
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:NDP301
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 456 | 2.416764649894712 | -0.861589 | -20.1354 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 446 | 2.669459044516742 | -0.916127 | -22.8742 | 3 | 18 | 14 | 0.67 | 0.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.874kcal/mol
Ligand efficiency (LE)
-0.8169kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.712
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
416.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.32
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
46.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
64.60kcal/mol
Minimised FF energy
18.21kcal/mol
SASA & burial
✓ computed
SASA (unbound)
621.1Ų
Total solvent-accessible surface area of free ligand
BSA total
601.0Ų
Buried surface area upon binding
BSA apolar
473.0Ų
Hydrophobic contacts buried
BSA polar
128.1Ų
Polar contacts buried
Fraction buried
96.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1711.2Ų
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
1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
581.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)