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 medium
Native mixed
SASA done
Strain ΔE
17.4 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.44, Jaccard 0.30, H-bond role recall 0.20
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.245 kcal/mol/HA)
✓ Good fit quality (FQ -10.21)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (89% SASA buried)
✓ Lipophilic contacts well-matched (73%)
✗ Moderate strain (17.4 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-23.663
kcal/mol
LE
-1.245
kcal/mol/HA
Fit Quality
-10.21
FQ (Leeson)
HAC
19
heavy atoms
MW
280
Da
LogP
0.02
cLogP
Interaction summary
HB 10
HY 8
PI 3
CLASH 4
Interaction summary
HB 10
HY 8
PI 3
CLASH 4
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 | 4.003 | Score | -23.663 |
|---|---|---|---|
| Inter norm | -1.347 | Intra norm | 0.058 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 10 |
| Artifact reason | geometry warning; 7 clashes; 3 protein clashes | ||
| Residues |
ALA40
ASN125
GLN124
GLY216
GLY39
GLY41
HIS144
ILE126
PHE189
PHE190
PHE51
PHE74
SER218
THR217
VAL187
VAL188
VAL221
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| 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 | 8 | Native recall | 0.44 |
| Jaccard | 0.30 | 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 | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 312 | -0.12698051497752788 | -1.4099 | -25.1999 | 5 | 13 | 1 | 0.06 | 0.00 | - | no | Open |
| 409 | 1.5618486583435398 | -1.25392 | -19.5039 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 329 | 1.810958723850599 | -1.17778 | -21.5875 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 267 | 3.3656450884601203 | -1.63439 | -30.9104 | 5 | 17 | 1 | 0.06 | 0.00 | - | no | Open |
| 265 | 3.3810319513898386 | -1.35166 | -24.7621 | 11 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 341 | 3.5339212025300557 | -1.51737 | -27.3765 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 382 | 3.8196564752012465 | -1.26937 | -21.4516 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 288 | 4.003072569334565 | -1.34735 | -23.6626 | 10 | 17 | 8 | 0.44 | 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
-23.663kcal/mol
Ligand efficiency (LE)
-1.2454kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.208
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
280.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.02
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-86.03kcal/mol
Minimised FF energy
-103.44kcal/mol
SASA & burial
✓ computed
SASA (unbound)
476.2Ų
Total solvent-accessible surface area of free ligand
BSA total
424.6Ų
Buried surface area upon binding
BSA apolar
310.8Ų
Hydrophobic contacts buried
BSA polar
113.8Ų
Polar contacts buried
Fraction buried
89.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
73.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1762.6Ų
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
953.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)