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
17.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.82, Jaccard 0.74, H-bond role recall 0.45
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.872 kcal/mol/HA)
✓ Good fit quality (FQ -8.32)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (71% SASA buried)
✓ Lipophilic contacts well-matched (73%)
✗ Moderate strain (17.0 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-25.275
kcal/mol
LE
-0.872
kcal/mol/HA
Fit Quality
-8.32
FQ (Leeson)
HAC
29
heavy atoms
MW
428
Da
LogP
4.13
cLogP
Interaction summary
HB 10
HY 6
PI 4
CLASH 2
Interaction summary
HB 10
HY 6
PI 4
CLASH 2
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 | 3.567 | Score | -25.275 |
|---|---|---|---|
| Inter norm | -0.882 | Intra norm | 0.011 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 10 |
| Artifact reason | geometry warning; 8 clashes; 2 protein clashes | ||
| Residues |
ARG116
ARG140
ARG144
ASN106
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
LEU101
THR117
THR74
TYR49
VAL97
| ||
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 | 14 | Native recall | 0.82 |
| Jaccard | 0.74 | RMSD | - |
| HB strict | 7 | Strict recall | 0.54 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| HB same residue | 5 | HB residue recall | 0.45 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 499 | 0.28188258935004173 | -0.856669 | -20.9847 | 2 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 126 | 1.1865445839651154 | -0.779382 | -19.7942 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 512 | 1.2366826255586705 | -0.874831 | -22.5239 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 78 | 3.5670654843548903 | -0.88238 | -25.2748 | 10 | 16 | 14 | 0.82 | 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
-25.275kcal/mol
Ligand efficiency (LE)
-0.8715kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.320
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
427.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.13
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.99kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
66.45kcal/mol
Minimised FF energy
49.46kcal/mol
SASA & burial
✓ computed
SASA (unbound)
656.3Ų
Total solvent-accessible surface area of free ligand
BSA total
463.6Ų
Buried surface area upon binding
BSA apolar
338.8Ų
Hydrophobic contacts buried
BSA polar
124.8Ų
Polar contacts buried
Fraction buried
70.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
73.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2225.3Ų
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
671.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)