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
14.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.83, Jaccard 0.79, H-bond role recall 0.20
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.781 kcal/mol/HA)
✓ Good fit quality (FQ -7.53)
✓ Good H-bonds (4 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (71%)
✗ Moderate strain (14.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-23.420
kcal/mol
LE
-0.781
kcal/mol/HA
Fit Quality
-7.53
FQ (Leeson)
HAC
30
heavy atoms
MW
413
Da
LogP
5.30
cLogP
Interaction summary
HB 4
HY 24
PI 4
CLASH 2
Interaction summary
HB 4
HY 24
PI 4
CLASH 2
| Final rank | 3.261 | Score | -23.420 |
|---|---|---|---|
| Inter norm | -0.879 | Intra norm | 0.098 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 4 |
| Artifact reason | geometry warning; 9 clashes; 2 protein clashes | ||
| Residues |
ASN193
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
PHE189
PHE190
PHE199
PHE51
PHE74
PRO223
THR71
VAL188
VAL221
| ||
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 | ||
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 | 15 | Native recall | 0.83 |
| Jaccard | 0.79 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 2 | HB residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 575 | 1.0399056885554303 | -0.751969 | -21.6104 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 575 | 1.2383004177190995 | -0.879713 | -24.9612 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 593 | 1.840988622981869 | -0.872435 | -23.9498 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 601 | 2.3276582312652585 | -0.752765 | -24.4998 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 574 | 2.6007481059821833 | -0.753229 | -21.5097 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 599 | 2.7382383736726044 | -1.03726 | -27.9313 | 6 | 24 | 0 | 0.00 | 0.00 | - | no | Open |
| 594 | 3.260885981020757 | -0.879028 | -23.4199 | 4 | 16 | 15 | 0.83 | 0.20 | - | no | Current |
| 578 | 3.268899464166515 | -1.08062 | -31.5572 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 605 | 4.277421972823018 | -0.921936 | -26.7502 | 11 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 587 | 4.87930352531888 | -1.00805 | -27.8762 | 7 | 17 | 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
-23.420kcal/mol
Ligand efficiency (LE)
-0.7807kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.531
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
413.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.30
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
57.89kcal/mol
Minimised FF energy
43.26kcal/mol
SASA & burial
✓ computed
SASA (unbound)
693.0Ų
Total solvent-accessible surface area of free ligand
BSA total
550.4Ų
Buried surface area upon binding
BSA apolar
391.6Ų
Hydrophobic contacts buried
BSA polar
158.8Ų
Polar contacts buried
Fraction buried
79.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
71.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1918.3Ų
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
964.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)