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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
59.7 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.57, Jaccard 0.44, H-bond role recall 0.45
Reason: 9 internal clashes, strain 59.7 kcal/mol
strain ΔE 59.7 kcal/mol
9 intramolecular clashes
38% of hydrophobic surface appears solvent-exposed (6/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.065 kcal/mol/HA)
✓ Good fit quality (FQ -9.93)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (83% SASA buried)
✓ Lipophilic contacts well-matched (75%)
✗ Extreme strain energy (59.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-28.750
kcal/mol
LE
-1.065
kcal/mol/HA
Fit Quality
-9.93
FQ (Leeson)
HAC
27
heavy atoms
MW
393
Da
LogP
1.32
cLogP
Interaction summary
HB 10
HY 13
PI 0
CLASH 0
⚠ Exposure 37%
Interaction summary
HB 10
HY 13
PI 0
CLASH 0
⚠ Exposure 37%
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
No clash · clashes detected for this pose.
Partial hydrophobic solvent exposure
38% of hydrophobic surface appears solvent-exposed (6/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 16
Buried (contacted) 10
Exposed 6
LogP 1.32
H-bonds 10
Exposed fragments:
phenyl (2/6 atoms exposed)aliphatic chain/group (4 atoms exposed)
| Final rank | 3.213 | Score | -28.750 |
|---|---|---|---|
| Inter norm | -1.116 | Intra norm | 0.051 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 10 |
| Artifact reason | geometry warning; 9 clashes; 2 protein clashes; high strain Δ 57.5 | ||
| Residues |
ALA24
ALA30
ALA40
ALA48
ASN41
GLN42
GLU73
GLY23
GLY25
GLY47
LEU31
LEU39
LEU51
LYS26
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 | 12 | Native recall | 0.57 |
| Jaccard | 0.44 | RMSD | - |
| HB strict | 6 | Strict recall | 0.40 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| HB same residue | 5 | HB residue recall | 0.45 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 54 | 1.8537475849915703 | -0.856392 | -19.2947 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 62 | 1.8670271145865223 | -1.31584 | -27.5107 | 11 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 49 | 2.309636144862262 | -1.15911 | -18.0804 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 28 | 3.212918268405733 | -1.11612 | -28.7502 | 10 | 18 | 12 | 0.57 | 0.45 | - | no | Current |
| 62 | 3.5034548754718475 | -1.03198 | -20.7336 | 13 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 51 | 4.133500879539367 | -0.820205 | -24.3113 | 9 | 12 | 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
-28.750kcal/mol
Ligand efficiency (LE)
-1.0648kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.934
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
393.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.32
Lipinski: ≤ 5
Rotatable bonds
11
Conformational strain (MMFF94s)
Strain energy (ΔE)
59.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
41.00kcal/mol
Minimised FF energy
-18.72kcal/mol
SASA & burial
✓ computed
SASA (unbound)
661.7Ų
Total solvent-accessible surface area of free ligand
BSA total
552.1Ų
Buried surface area upon binding
BSA apolar
415.0Ų
Hydrophobic contacts buried
BSA polar
137.1Ų
Polar contacts buried
Fraction buried
83.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
75.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1365.6Ų
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
495.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)