Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
10.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.81, Jaccard 0.77, H-bond role recall 0.55
Reason: no major geometry red flags detected
2 protein-contact clashes
65% of hydrophobic surface is solvent-exposed (11/17 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.232 kcal/mol/HA)
✓ Good fit quality (FQ -10.31)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (92% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Moderate strain (10.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-24.631
kcal/mol
LE
-1.232
kcal/mol/HA
Fit Quality
-10.31
FQ (Leeson)
HAC
20
heavy atoms
MW
263
Da
LogP
3.82
cLogP
Final rank
1.6652
rank score
Inter norm
-1.533
normalised
Contacts
18
H-bonds 10
Interaction summary
HBA 6
HY 2
PI 1
CLASH 2
Interaction summary
HBA 6
HY 2
PI 1
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
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 | 17 | Native recall | 0.81 |
| Jaccard | 0.77 | RMSD | - |
| HB strict | 7 | Strict recall | 0.47 |
| HB same residue+role | 6 | HB role recall | 0.55 |
| HB same residue | 6 | HB residue recall | 0.55 |
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
-24.631kcal/mol
Ligand efficiency (LE)
-1.2316kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.306
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
263.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.82
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
73.56kcal/mol
Minimised FF energy
62.88kcal/mol
SASA & burial
✓ computed
SASA (unbound)
513.1Ų
Total solvent-accessible surface area of free ligand
BSA total
469.7Ų
Buried surface area upon binding
BSA apolar
402.0Ų
Hydrophobic contacts buried
BSA polar
67.7Ų
Polar contacts buried
Fraction buried
91.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1305.8Ų
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
508.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)