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 medium
Native strong
SASA done
Strain ΔE
22.7 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.67, Jaccard 0.64, H-bond role recall 0.45
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
73% of hydrophobic surface is solvent-exposed (8/11 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 (-1.405 kcal/mol/HA)
✓ Good fit quality (FQ -11.98)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (75% SASA buried)
✗ High strain energy (22.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-29.505
kcal/mol
LE
-1.405
kcal/mol/HA
Fit Quality
-11.98
FQ (Leeson)
HAC
21
heavy atoms
MW
343
Da
LogP
1.71
cLogP
Interaction summary
HB 11
HY 4
PI 0
CLASH 3
⚠ Exposure 72%
Interaction summary
HB 11
HY 4
PI 0
CLASH 3
⚠ Exposure 72%
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
Solvent-exposed hydrophobic surface — desolvation penalty likely
73% of hydrophobic surface is solvent-exposed (8/11 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 11
Buried (contacted) 3
Exposed 8
LogP 1.71
H-bonds 11
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 4.072 | Score | -29.505 |
|---|---|---|---|
| Inter norm | -1.446 | Intra norm | 0.041 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 11 |
| Artifact reason | geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 22.7 | ||
| Residues |
ALA24
ALA40
ASN41
GLN42
GLU21
GLU73
GLY23
GLY25
LEU39
LYS26
PHE38
SER22
SER27
SER28
THR44
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| 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 | 14 | Native recall | 0.67 |
| Jaccard | 0.64 | RMSD | - |
| HB strict | 7 | Strict recall | 0.47 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| 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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 137 | 2.3198940074084895 | -1.33289 | -21.776 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 178 | 2.7827465063684103 | -1.1962 | -22.1484 | 5 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 138 | 3.5786026995393545 | -1.18465 | -19.2148 | 12 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 117 | 4.0238908551482435 | -1.21769 | -19.7669 | 14 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 170 | 4.072400015552251 | -1.44555 | -29.5046 | 11 | 15 | 14 | 0.67 | 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
-29.505kcal/mol
Ligand efficiency (LE)
-1.4050kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.984
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
343.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.71
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
22.65kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-244.19kcal/mol
Minimised FF energy
-266.84kcal/mol
SASA & burial
✓ computed
SASA (unbound)
566.4Ų
Total solvent-accessible surface area of free ligand
BSA total
422.6Ų
Buried surface area upon binding
BSA apolar
247.8Ų
Hydrophobic contacts buried
BSA polar
174.8Ų
Polar contacts buried
Fraction buried
74.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
58.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1211.0Ų
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
512.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)