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
44.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.68, H-bond role recall 0.67
Reason: strain 44.4 kcal/mol
strain ΔE 44.4 kcal/mol
1 protein-contact clashes
47% of hydrophobic surface appears solvent-exposed (15/32 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 (-0.501 kcal/mol/HA)
✓ Good fit quality (FQ -5.20)
✓ Strong H-bond network (11 bonds)
✓ Good burial (58% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ Extreme strain energy (44.4 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (15)
Score
-19.543
kcal/mol
LE
-0.501
kcal/mol/HA
Fit Quality
-5.20
FQ (Leeson)
HAC
39
heavy atoms
MW
530
Da
LogP
4.88
cLogP
Interaction summary
HB 11
HY 9
PI 4
CLASH 1
⚠ Exposure 46%
Interaction summary
HB 11
HY 9
PI 4
CLASH 1
⚠ Exposure 46%
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 (15/32 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 32
Buried (contacted) 17
Exposed 15
LogP 4.88
H-bonds 11
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (4/6 atoms exposed)aliphatic chain/group (7 atoms exposed)
| Final rank | 3.479 | Score | -19.543 |
|---|---|---|---|
| Inter norm | -0.672 | Intra norm | 0.171 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 11 |
| Artifact reason | geometry warning; 15 clashes; 1 protein clash; high strain Δ 34.0 | ||
| Residues |
ARG137
ARG140
ARG141
ASN103
HIS102
MET98
ALA41
ASP10
CYS69
GLY70
GLY72
GLY74
HIS11
ILE73
PRO12
SER43
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 | 13 | Native recall | 0.93 |
| Jaccard | 0.68 | RMSD | - |
| HB strict | 7 | Strict recall | 0.58 |
| HB same residue+role | 6 | HB role recall | 0.67 |
| HB same residue | 5 | HB residue recall | 0.62 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 217 | 3.479305037021904 | -0.671874 | -19.5434 | 11 | 18 | 13 | 0.93 | 0.67 | - | no | Current |
| 159 | 6.176295461823912 | -0.681828 | -13.0257 | 10 | 17 | 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
-19.543kcal/mol
Ligand efficiency (LE)
-0.5011kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.200
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
39HA
Physicochemical properties
Molecular weight
529.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.88
Lipinski: ≤ 5
Rotatable bonds
11
Conformational strain (MMFF94s)
Strain energy (ΔE)
44.36kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
116.69kcal/mol
Minimised FF energy
72.33kcal/mol
SASA & burial
✓ computed
SASA (unbound)
866.6Ų
Total solvent-accessible surface area of free ligand
BSA total
504.9Ų
Buried surface area upon binding
BSA apolar
397.8Ų
Hydrophobic contacts buried
BSA polar
107.1Ų
Polar contacts buried
Fraction buried
58.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2431.6Ų
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
2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
809.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)