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 medium
Native strong
SASA done
Strain ΔE
39.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.82, H-bond role recall 0.67
Reason: no major geometry red flags detected
2 protein-contact clashes
70% of hydrophobic surface is solvent-exposed (23/33 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.553 kcal/mol/HA)
✓ Good fit quality (FQ -5.82)
✓ Strong H-bond network (12 bonds)
✓ Good burial (53% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ Very high strain energy (39.3 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (9)
✗ Many internal clashes (18)
Score
-22.691
kcal/mol
LE
-0.553
kcal/mol/HA
Fit Quality
-5.82
FQ (Leeson)
HAC
41
heavy atoms
MW
559
Da
LogP
6.18
cLogP
Interaction summary
HB 12
HY 7
PI 4
CLASH 2
⚠ Exposure 69%
Interaction summary
HB 12
HY 7
PI 4
CLASH 2
⚠ Exposure 69%
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
Solvent-exposed hydrophobic surface — desolvation penalty likely
70% of hydrophobic surface is solvent-exposed (23/33 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 33
Buried (contacted) 10
Exposed 23
LogP 6.18
H-bonds 12
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (4/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (9 atoms exposed)
| Final rank | 2.850 | Score | -22.691 |
|---|---|---|---|
| Inter norm | -0.633 | Intra norm | 0.079 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 12 |
| Artifact reason | geometry warning; 18 clashes; 9 protein contact clashes; high strain Δ 35.2 | ||
| Residues |
ARG137
ARG141
ASN103
HIS102
HIS138
MET98
ARG113
ASP10
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 | 14 | Native recall | 1.00 |
| Jaccard | 0.82 | RMSD | - |
| HB strict | 7 | Strict recall | 0.58 |
| HB same residue+role | 6 | HB role recall | 0.67 |
| HB same residue | 6 | HB residue recall | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 246 | 1.8978868650394465 | -0.592392 | -18.8585 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 305 | 2.1837762661457223 | -0.679556 | -21.0444 | 4 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 227 | 2.84966926701502 | -0.632613 | -22.6906 | 12 | 17 | 14 | 1.00 | 0.67 | - | no | Current |
| 186 | 3.375695172911135 | -0.680519 | -21.3821 | 7 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 204 | 3.967053383673706 | -0.639174 | -23.0484 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 214 | 5.088743032232535 | -0.858939 | -31.7132 | 14 | 27 | 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
-22.691kcal/mol
Ligand efficiency (LE)
-0.5534kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.815
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
41HA
Physicochemical properties
Molecular weight
558.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.18
Lipinski: ≤ 5
Rotatable bonds
12
Conformational strain (MMFF94s)
Strain energy (ΔE)
39.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
136.93kcal/mol
Minimised FF energy
97.65kcal/mol
SASA & burial
✓ computed
SASA (unbound)
898.2Ų
Total solvent-accessible surface area of free ligand
BSA total
474.3Ų
Buried surface area upon binding
BSA apolar
375.5Ų
Hydrophobic contacts buried
BSA polar
98.8Ų
Polar contacts buried
Fraction buried
52.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
79.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2457.6Ų
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
800.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)