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 high
Native strong
SASA done
Strain ΔE
21.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.71, Jaccard 0.65, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.052 kcal/mol/HA)
✓ Good fit quality (FQ -9.43)
✓ Good H-bonds (4 bonds)
✓ Deep burial (97% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ High strain energy (21.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-25.252
kcal/mol
LE
-1.052
kcal/mol/HA
Fit Quality
-9.43
FQ (Leeson)
HAC
24
heavy atoms
MW
321
Da
LogP
1.93
cLogP
Interaction summary
HB 4
HY 24
PI 3
CLASH 1
Interaction summary
HB 4
HY 24
PI 3
CLASH 1
| Final rank | 1.928 | Score | -25.252 |
|---|---|---|---|
| Inter norm | -1.066 | Intra norm | 0.014 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 4 |
| Artifact reason | geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 21.7 | ||
| Residues |
ALA34
ARG100
ARG59
ASP54
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE58
PHE94
PRO91
THR86
TYR166
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: 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 | 15 | Native recall | 0.71 |
| Jaccard | 0.65 | 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 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 505 | 1.6677118736970344 | -1.34336 | -34.8563 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 524 | 1.7288351260524009 | -1.10632 | -24.4025 | 5 | 14 | 1 | 0.05 | 0.00 | - | no | Open |
| 518 | 1.9280036900857638 | -1.06649 | -25.2524 | 4 | 17 | 15 | 0.71 | 0.00 | - | no | Current |
| 532 | 2.6882995002079344 | -1.24966 | -30.1316 | 10 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 542 | 3.3310188686748385 | -1.15832 | -32.5594 | 7 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 523 | 4.274050055354877 | -1.22049 | -28.7142 | 11 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 541 | 4.701554414411936 | -1.07859 | -22.6591 | 12 | 15 | 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
-25.252kcal/mol
Ligand efficiency (LE)
-1.0522kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.430
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
321.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.93
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.71kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
119.03kcal/mol
Minimised FF energy
97.32kcal/mol
SASA & burial
✓ computed
SASA (unbound)
577.0Ų
Total solvent-accessible surface area of free ligand
BSA total
560.0Ų
Buried surface area upon binding
BSA apolar
466.2Ų
Hydrophobic contacts buried
BSA polar
93.7Ų
Polar contacts buried
Fraction buried
97.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1717.4Ų
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
574.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)