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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
25.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.90, Jaccard 0.79, H-bond role recall 0.75
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.567 kcal/mol/HA)
✓ Good fit quality (FQ -5.53)
✓ Strong H-bond network (12 bonds)
✓ Deep burial (96% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ High strain energy (25.0 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (4)
✗ Many internal clashes (13)
Score
-17.579
kcal/mol
LE
-0.567
kcal/mol/HA
Fit Quality
-5.53
FQ (Leeson)
HAC
31
heavy atoms
MW
438
Da
LogP
4.68
cLogP
Interaction summary
HB 12
HY 24
PI 4
CLASH 1
Interaction summary
HB 12
HY 24
PI 4
CLASH 1
| Final rank | 1.158 | Score | -17.579 |
|---|---|---|---|
| Inter norm | -0.850 | Intra norm | 0.252 |
| Top1000 | no | Excluded | no |
| Contacts | 22 | H-bonds | 8 |
| Artifact reason | geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 25.0 | ||
| Residues |
ALA34
ARG100
ARG183
ARG59
ASP54
HIS182
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE233
PHE58
PHE94
PRO91
SER89
THR184
THR86
TYR57
VAL32
VAL33
| ||
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
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| 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 | 19 | Native recall | 0.90 |
| Jaccard | 0.79 | RMSD | - |
| HB strict | 3 | Strict recall | 0.60 |
| HB same residue+role | 3 | HB role recall | 0.75 |
| HB same residue | 3 | HB residue recall | 0.75 |
HB · H-bonds
Mode: permissive. 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 374 | 0.9142285008841533 | -0.946247 | -15.1976 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 390 | 1.1579939788406024 | -0.849606 | -17.5793 | 8 | 22 | 19 | 0.90 | 0.75 | - | no | Current |
| 379 | 1.5717938515166427 | -1.12965 | -20.7033 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 486 | 2.542688235109596 | -0.772745 | -23.0022 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 505 | 3.754932846913862 | -0.867518 | -15.1812 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 395 | 4.039848054099025 | -0.765663 | -20.3618 | 4 | 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
-17.579kcal/mol
Ligand efficiency (LE)
-0.5671kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.525
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
437.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.68
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-6.12kcal/mol
Minimised FF energy
-31.17kcal/mol
SASA & burial
✓ computed
SASA (unbound)
718.5Ų
Total solvent-accessible surface area of free ligand
BSA total
687.0Ų
Buried surface area upon binding
BSA apolar
566.4Ų
Hydrophobic contacts buried
BSA polar
120.5Ų
Polar contacts buried
Fraction buried
95.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1828.9Ų
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
577.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)