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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
27.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.86, Jaccard 0.72, H-bond role recall 0.27
Reason: no major geometry red flags detected
1 protein-contact clashes
39% of hydrophobic surface appears solvent-exposed (9/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.896 kcal/mol/HA)
✓ Good fit quality (FQ -8.89)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (85% SASA buried)
✓ Lipophilic contacts well-matched (78%)
✗ High strain energy (27.2 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-29.564
kcal/mol
LE
-0.896
kcal/mol/HA
Fit Quality
-8.89
FQ (Leeson)
HAC
33
heavy atoms
MW
489
Da
LogP
1.87
cLogP
Interaction summary
HB 8
HY 7
PI 1
CLASH 1
⚠ Exposure 39%
Interaction summary
HB 8
HY 7
PI 1
CLASH 1
⚠ Exposure 39%
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
39% of hydrophobic surface appears solvent-exposed (9/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 23
Buried (contacted) 14
Exposed 9
LogP 1.87
H-bonds 8
Exposed fragments:
pyridyl (5/6 atoms exposed)pyridyl (3/5 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 3.281 | Score | -29.564 |
|---|---|---|---|
| Inter norm | -0.912 | Intra norm | 0.016 |
| Top1000 | no | Excluded | no |
| Contacts | 22 | H-bonds | 8 |
| Artifact reason | geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 27.2 | ||
| Residues |
ALA158
ALA40
ASN126
ASN41
ASP129
ASP68
GLN42
GLU73
GLY23
GLY25
GLY71
LEU130
LEU39
LYS127
LYS159
LYS26
PHE38
SER157
SER27
SER28
THR44
THR69
| ||
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 | 18 | Native recall | 0.86 |
| Jaccard | 0.72 | RMSD | - |
| HB strict | 4 | Strict recall | 0.27 |
| HB same residue+role | 3 | HB role recall | 0.27 |
| HB same residue | 3 | HB residue recall | 0.27 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 104 | 1.1306304036728814 | -0.963491 | -33.1349 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 108 | 1.9379363583230258 | -0.690505 | -17.3678 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 96 | 2.046857713842369 | -0.866852 | -26.8935 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 127 | 2.499006018861275 | -1.07855 | -33.0007 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 109 | 2.626930637263631 | -0.627817 | -21.5516 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 104 | 2.957960795902455 | -0.791234 | -23.8674 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 88 | 3.2552004813490383 | -0.735107 | -23.3941 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 80 | 3.2810230026078018 | -0.911782 | -29.5641 | 8 | 22 | 18 | 0.86 | 0.27 | - | no | Current |
| 138 | 4.10887258102073 | -0.973846 | -29.3347 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 135 | 4.411349043465034 | -0.667356 | -15.746 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 74 | 4.525919839894115 | -0.848339 | -24.1956 | 11 | 18 | 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
-29.564kcal/mol
Ligand efficiency (LE)
-0.8959kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.889
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
489.0Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.87
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
125.12kcal/mol
Minimised FF energy
97.91kcal/mol
SASA & burial
✓ computed
SASA (unbound)
716.6Ų
Total solvent-accessible surface area of free ligand
BSA total
610.1Ų
Buried surface area upon binding
BSA apolar
478.0Ų
Hydrophobic contacts buried
BSA polar
132.1Ų
Polar contacts buried
Fraction buried
85.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1410.0Ų
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
541.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)