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
74.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.88, H-bond role recall 0.78
Reason: strain 74.5 kcal/mol
strain ΔE 74.5 kcal/mol
2 protein-contact clashes
47% of hydrophobic surface appears solvent-exposed (8/17 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 (-0.842 kcal/mol/HA)
✓ Good fit quality (FQ -8.03)
✓ Strong H-bond network (16 bonds)
✓ Deep burial (71% SASA buried)
✓ Lipophilic contacts well-matched (66%)
✗ Extreme strain energy (74.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-24.404
kcal/mol
LE
-0.842
kcal/mol/HA
Fit Quality
-8.03
FQ (Leeson)
HAC
29
heavy atoms
MW
403
Da
LogP
0.16
cLogP
Interaction summary
HB 16
HY 2
PI 3
CLASH 2
⚠ Exposure 47%
Interaction summary
HB 16
HY 2
PI 3
CLASH 2
⚠ Exposure 47%
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
47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17
Buried (contacted) 9
Exposed 8
LogP 0.16
H-bonds 16
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 5.215 | Score | -24.404 |
|---|---|---|---|
| Inter norm | -0.864 | Intra norm | 0.022 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 16 |
| Artifact reason | geometry warning; 8 clashes; 3 protein clashes; high strain Δ 74.5 | ||
| Residues |
ARG137
ARG141
ASN103
HIS102
HIS138
ASP10
CYS69
GLY70
GLY72
GLY74
HIS11
ILE73
MET75
PRO12
SER71
TYR46
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3K7O | Contacts | 14 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG137
ARG141
ASN103
HIS102
HIS138
ASP10
CYS69
GLY70
GLY74
HIS11
ILE73
PRO12
SER71
TYR46
| ||
| Current overlap | 14 | Native recall | 1.00 |
| Jaccard | 0.88 | RMSD | - |
| HB strict | 8 | Strict recall | 0.67 |
| HB same residue+role | 7 | HB role recall | 0.78 |
| HB same residue | 7 | HB residue recall | 0.88 |
Protein summary
305 residues
| Protein target | T21 | Atoms | 4646 |
|---|---|---|---|
| Residues | 305 | Chains | 2 |
| Residue summary | ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 268 | 5.214563197488918 | -0.86354 | -24.4043 | 16 | 16 | 14 | 1.00 | 0.78 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-24.404kcal/mol
Ligand efficiency (LE)
-0.8415kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.033
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
403.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.16
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
74.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
117.15kcal/mol
Minimised FF energy
42.62kcal/mol
SASA & burial
✓ computed
SASA (unbound)
641.8Ų
Total solvent-accessible surface area of free ligand
BSA total
453.6Ų
Buried surface area upon binding
BSA apolar
299.8Ų
Hydrophobic contacts buried
BSA polar
153.7Ų
Polar contacts buried
Fraction buried
70.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
66.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2180.5Ų
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
2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
778.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)