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
17.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.94, Jaccard 0.89, H-bond role recall 0.55
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
45% of hydrophobic surface appears solvent-exposed (5/11 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.170 kcal/mol/HA)
✓ Good fit quality (FQ -9.79)
✓ Strong H-bond network (13 bonds)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (66%)
✗ Moderate strain (17.3 kcal/mol)
✗ Geometry warnings
Score
-23.395
kcal/mol
LE
-1.170
kcal/mol/HA
Fit Quality
-9.79
FQ (Leeson)
HAC
20
heavy atoms
MW
312
Da
LogP
0.32
cLogP
Interaction summary
HB 13
HY 3
PI 1
CLASH 3
⚠ Exposure 45%
Interaction summary
HB 13
HY 3
PI 1
CLASH 3
⚠ Exposure 45%
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
Partial hydrophobic solvent exposure
45% of hydrophobic surface appears solvent-exposed (5/11 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 11
Buried (contacted) 6
Exposed 5
LogP 0.32
H-bonds 13
Exposed fragments:
phenyl (3/5 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 2.879 | Score | -23.395 |
|---|---|---|---|
| Inter norm | -1.210 | Intra norm | 0.040 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 13 |
| Artifact reason | geometry warning; 3 clashes; 2 protein clashes | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
SER46
THR74
TYR49
| ||
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 | 6 | Strict recall | 0.46 |
| HB same residue+role | 6 | HB role recall | 0.55 |
| HB same residue | 7 | HB residue recall | 0.64 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 440 | 0.9701864501767657 | -1.62563 | -19.0912 | 9 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 465 | 2.4465038599530624 | -1.27182 | -23.6398 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 459 | 2.878633161803479 | -1.20976 | -23.3951 | 13 | 17 | 16 | 0.94 | 0.55 | - | no | Current |
| 474 | 3.1796780966509575 | -1.53436 | -29.8899 | 10 | 16 | 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
-23.395kcal/mol
Ligand efficiency (LE)
-1.1698kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.789
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
312.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.32
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-82.11kcal/mol
Minimised FF energy
-99.44kcal/mol
SASA & burial
✓ computed
SASA (unbound)
524.2Ų
Total solvent-accessible surface area of free ligand
BSA total
425.6Ų
Buried surface area upon binding
BSA apolar
279.4Ų
Hydrophobic contacts buried
BSA polar
146.2Ų
Polar contacts buried
Fraction buried
81.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
65.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2087.1Ų
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
644.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)