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
4.7 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.94, Jaccard 0.94, H-bond role recall 0.73
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (4.7 kcal/mol)
✓ Excellent LE (-1.275 kcal/mol/HA)
✓ Good fit quality (FQ -10.88)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (64%)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-26.779
kcal/mol
LE
-1.275
kcal/mol/HA
Fit Quality
-10.88
FQ (Leeson)
HAC
21
heavy atoms
MW
294
Da
LogP
3.30
cLogP
Interaction summary
HB 11
HY 4
PI 2
CLASH 5
Interaction summary
HB 11
HY 4
PI 2
CLASH 5
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 | 4.481 | Score | -26.779 |
|---|---|---|---|
| Inter norm | -1.285 | Intra norm | 0.010 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | 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
THR74
| ||
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 | 0.94 | RMSD | - |
| HB strict | 9 | Strict recall | 0.69 |
| HB same residue+role | 8 | HB role recall | 0.73 |
| HB same residue | 8 | HB residue recall | 0.73 |
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 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 494 | 1.3391484112069343 | -1.21365 | -23.16 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 479 | 2.0118790855175046 | -1.27636 | -26.3833 | 8 | 12 | 5 | 0.29 | 0.18 | - | no | Open |
| 468 | 2.2302149066875736 | -1.41383 | -27.8598 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 488 | 4.480625061862758 | -1.28514 | -26.7794 | 11 | 16 | 16 | 0.94 | 0.73 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-26.779kcal/mol
Ligand efficiency (LE)
-1.2752kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.877
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
294.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.30
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
4.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
15.82kcal/mol
Minimised FF energy
11.09kcal/mol
SASA & burial
✓ computed
SASA (unbound)
506.9Ų
Total solvent-accessible surface area of free ligand
BSA total
409.4Ų
Buried surface area upon binding
BSA apolar
260.0Ų
Hydrophobic contacts buried
BSA polar
149.4Ų
Polar contacts buried
Fraction buried
80.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
63.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2078.1Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
671.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)