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 but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
13.6 kcal/mol
Protein clashes
10
Internal clashes
10
Native overlap
contact recall 0.43, Jaccard 0.31, H-bond role recall 0.36
Reason: 10 protein-contact clashes, 10 internal clashes
10 protein-contact clashes
10 intramolecular clashes
57% of hydrophobic surface appears solvent-exposed (8/14 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.355 kcal/mol/HA)
✓ Good fit quality (FQ -11.34)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (83% SASA buried)
✓ Lipophilic contacts well-matched (77%)
✗ Moderate strain (13.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-27.094
kcal/mol
LE
-1.355
kcal/mol/HA
Fit Quality
-11.34
FQ (Leeson)
HAC
20
heavy atoms
MW
312
Da
LogP
3.46
cLogP
Final rank
3.0197
rank score
Inter norm
-1.528
normalised
Contacts
17
H-bonds 13
Interaction summary
HBD 1
HBA 6
HY 1
PI 0
CLASH 10
Interaction summary
HBD 1
HBA 6
HY 1
PI 0
CLASH 10
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | RAB5A | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA158
ALA24
ALA40
ASN126
ASN41
ASP129
GLN42
GLU21
GLU73
GLY23
GLY25
LEU130
LEU39
LYS127
LYS159
LYS26
PHE38
SER157
SER22
SER27
SER28
| ||
| Current overlap | 9 | Native recall | 0.43 |
| Jaccard | 0.31 | RMSD | - |
| HB strict | 6 | Strict recall | 0.40 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 4 | HB residue recall | 0.36 |
Protein summary
165 residues
| Protein target | T22 | Atoms | 2561 |
|---|---|---|---|
| Residues | 165 | Chains | 1 |
| Residue summary | LEU:363; LYS:242; ALA:231; ARG:214; ILE:190; GLU:180; VAL:144; SER:143; PHE:140; ASN:112; THR:112; TYR:105; GLN:102; ASP:96; GLY:77; TRP:48 | ||
All stored poses for this docking hit
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-27.094kcal/mol
Ligand efficiency (LE)
-1.3547kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.337
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
311.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.46
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.61kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
0.86kcal/mol
Minimised FF energy
-12.75kcal/mol
SASA & burial
✓ computed
SASA (unbound)
512.6Ų
Total solvent-accessible surface area of free ligand
BSA total
425.9Ų
Buried surface area upon binding
BSA apolar
328.9Ų
Hydrophobic contacts buried
BSA polar
97.0Ų
Polar contacts buried
Fraction buried
83.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
77.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1249.7Ų
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
1368.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
533.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)