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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
18.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.67, H-bond role recall 0.80
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.929 kcal/mol/HA)
✓ Good fit quality (FQ -8.20)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (70% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ Moderate strain (18.4 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-21.359
kcal/mol
LE
-0.929
kcal/mol/HA
Fit Quality
-8.20
FQ (Leeson)
HAC
23
heavy atoms
MW
328
Da
LogP
2.78
cLogP
Final rank
3.4477
rank score
Inter norm
-1.116
normalised
Contacts
12
H-bonds 11
Interaction summary
HBD 2
HBA 4
HY 5
PI 2
CLASH 2
Interaction summary
HBD 2
HBA 4
HY 5
PI 2
CLASH 2
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 | 5OL0 | Contacts | 18 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN193
GLN220
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
LEU226
PHE189
PHE190
PHE199
PHE74
PRO223
THR71
VAL187
VAL188
VAL221
| ||
| Current overlap | 12 | Native recall | 0.67 |
| Jaccard | 0.67 | RMSD | - |
| HB strict | 4 | Strict recall | 0.80 |
| HB same residue+role | 4 | HB role recall | 0.80 |
| HB same residue | 3 | HB residue recall | 0.75 |
Protein summary
287 residues
| Protein target | T11 | Atoms | 4391 |
|---|---|---|---|
| Residues | 287 | Chains | 1 |
| Residue summary | LEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 438 | 1.5935778613322662 | -1.05764 | -23.7128 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 383 | 1.8986792723681687 | -1.0428 | -22.2131 | 1 | 13 | 1 | 0.06 | 0.00 | - | no | Open |
| 495 | 2.850161246790037 | -1.0661 | -22.9728 | 9 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 370 | 3.4477172158172777 | -1.11623 | -21.359 | 11 | 12 | 12 | 0.67 | 0.80 | - | no | Current |
| 466 | 3.509598316790688 | -1.13775 | -23.8142 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 469 | 4.372722701036715 | -1.15166 | -25.5918 | 8 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 420 | 4.56124354577558 | -1.22661 | -24.6376 | 10 | 11 | 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
-21.359kcal/mol
Ligand efficiency (LE)
-0.9287kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.196
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
328.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.78
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
116.82kcal/mol
Minimised FF energy
98.42kcal/mol
SASA & burial
✓ computed
SASA (unbound)
533.0Ų
Total solvent-accessible surface area of free ligand
BSA total
373.9Ų
Buried surface area upon binding
BSA apolar
269.6Ų
Hydrophobic contacts buried
BSA polar
104.2Ų
Polar contacts buried
Fraction buried
70.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1765.1Ų
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
2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
983.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)