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
Likely artefact or unreliable pose
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
29.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.86, Jaccard 0.67, H-bond role recall 0.44
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.640 kcal/mol/HA)
✓ Good fit quality (FQ -6.51)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (69% SASA buried)
✓ Lipophilic contacts well-matched (90%)
✗ High strain energy (29.1 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (5)
✗ Many internal clashes (17)
Score
-23.049
kcal/mol
LE
-0.640
kcal/mol/HA
Fit Quality
-6.51
FQ (Leeson)
HAC
36
heavy atoms
MW
491
Da
LogP
1.74
cLogP
Interaction summary
HB 6
HY 12
PI 1
CLASH 1
Interaction summary
HB 6
HY 12
PI 1
CLASH 1
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
| Final rank | 2.072 | Score | -23.049 |
|---|---|---|---|
| Inter norm | -0.680 | Intra norm | 0.039 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 6 |
| Artifact reason | geometry warning; 17 clashes; 5 protein contact clashes; moderate strain Δ 29.1 | ||
| Residues |
ARG137
ARG141
ASN103
HIS102
TYR94
ALA41
ARG113
CYS69
GLY70
GLY72
GLY74
HIS11
ILE73
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 | 12 | Native recall | 0.86 |
| Jaccard | 0.67 | RMSD | - |
| HB strict | 4 | Strict recall | 0.33 |
| HB same residue+role | 4 | HB role recall | 0.44 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 123 | 2.072198771543227 | -0.679749 | -23.0492 | 6 | 16 | 12 | 0.86 | 0.44 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.049kcal/mol
Ligand efficiency (LE)
-0.6403kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.507
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
490.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.74
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
29.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
146.97kcal/mol
Minimised FF energy
117.86kcal/mol
SASA & burial
✓ computed
SASA (unbound)
797.8Ų
Total solvent-accessible surface area of free ligand
BSA total
547.2Ų
Buried surface area upon binding
BSA apolar
494.2Ų
Hydrophobic contacts buried
BSA polar
53.0Ų
Polar contacts buried
Fraction buried
68.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
90.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2463.0Ų
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
2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
763.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)