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 strong
SASA done
Strain ΔE
11.5 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.36
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.063 kcal/mol/HA)
✓ Good fit quality (FQ -9.07)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ Moderate strain (11.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-22.321
kcal/mol
LE
-1.063
kcal/mol/HA
Fit Quality
-9.07
FQ (Leeson)
HAC
21
heavy atoms
MW
281
Da
LogP
2.60
cLogP
Interaction summary
HB 11
HY 8
PI 3
CLASH 5
Interaction summary
HB 11
HY 8
PI 3
CLASH 5
| Final rank | 4.565 | Score | -22.321 |
|---|---|---|---|
| Inter norm | -1.345 | Intra norm | 0.282 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 11 |
| Artifact reason | geometry warning; 7 clashes; 3 protein clashes | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
LEU136
THR74
TYR49
| ||
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 17 | Native recall | 1.00 |
| Jaccard | 0.94 | RMSD | - |
| HB strict | 5 | Strict recall | 0.38 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 6 | HB residue recall | 0.55 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 258 | 2.3420135660914787 | -1.53302 | -29.5379 | 12 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 154 | 2.400779548921348 | -1.32061 | -21.2342 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 164 | 2.6797035114445573 | -1.42417 | -25.8283 | 12 | 14 | 5 | 0.29 | 0.27 | - | no | Open |
| 212 | 2.7518602202948346 | -1.26901 | -22.4487 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 242 | 3.682208440401173 | -1.2496 | -20.6703 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 152 | 4.565359075204383 | -1.34456 | -22.3208 | 11 | 18 | 17 | 1.00 | 0.36 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.321kcal/mol
Ligand efficiency (LE)
-1.0629kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.066
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
281.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.60
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.47kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
44.78kcal/mol
Minimised FF energy
33.31kcal/mol
SASA & burial
✓ computed
SASA (unbound)
524.5Ų
Total solvent-accessible surface area of free ligand
BSA total
426.2Ų
Buried surface area upon binding
BSA apolar
317.6Ų
Hydrophobic contacts buried
BSA polar
108.6Ų
Polar contacts buried
Fraction buried
81.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
74.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2158.8Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
673.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)