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
19.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.94, Jaccard 0.89, H-bond role recall 0.45
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 (-1.532 kcal/mol/HA)
✓ Good fit quality (FQ -10.95)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (99% SASA buried)
✓ Lipophilic contacts well-matched (91%)
✗ Moderate strain (19.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (5)
Score
-21.441
kcal/mol
LE
-1.532
kcal/mol/HA
Fit Quality
-10.95
FQ (Leeson)
HAC
14
heavy atoms
MW
190
Da
LogP
1.03
cLogP
Interaction summary
HB 8
HY 5
PI 2
CLASH 4
Interaction summary
HB 8
HY 5
PI 2
CLASH 4
| Final rank | 1.327 | Score | -21.441 |
|---|---|---|---|
| Inter norm | -1.816 | Intra norm | 0.284 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 8 |
| Artifact reason | geometry warning; 5 clashes; 1 protein clash | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
MET78
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 | 16 | Native recall | 0.94 |
| Jaccard | 0.89 | RMSD | - |
| HB strict | 5 | Strict recall | 0.38 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| HB same residue | 7 | HB residue recall | 0.64 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 612 | -1.0490341654596096 | -1.8319 | -21.1471 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 620 | 1.3272393928996011 | -1.81556 | -21.4409 | 8 | 17 | 16 | 0.94 | 0.45 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.441kcal/mol
Ligand efficiency (LE)
-1.5315kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.950
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
14HA
Physicochemical properties
Molecular weight
190.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.03
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
60.93kcal/mol
Minimised FF energy
41.77kcal/mol
SASA & burial
✓ computed
SASA (unbound)
391.5Ų
Total solvent-accessible surface area of free ligand
BSA total
386.6Ų
Buried surface area upon binding
BSA apolar
351.6Ų
Hydrophobic contacts buried
BSA polar
35.0Ų
Polar contacts buried
Fraction buried
98.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
90.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2127.3Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
646.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)