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
62.8 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.76, Jaccard 0.65, H-bond role recall 0.36
Reason: 6 internal clashes, strain 62.8 kcal/mol
strain ΔE 62.8 kcal/mol
6 protein-contact clashes
6 intramolecular clashes
67% of hydrophobic surface is solvent-exposed (12/18 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 (-0.706 kcal/mol/HA)
✓ Good fit quality (FQ -6.81)
✓ Strong H-bond network (12 bonds)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (64%)
✗ Extreme strain energy (62.8 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-21.182
kcal/mol
LE
-0.706
kcal/mol/HA
Fit Quality
-6.81
FQ (Leeson)
HAC
30
heavy atoms
MW
449
Da
LogP
2.29
cLogP
Interaction summary
HB 12
HY 1
PI 2
CLASH 6
⚠ Exposure 66%
Interaction summary
HB 12
HY 1
PI 2
CLASH 6
⚠ Exposure 66%
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
67% of hydrophobic surface is solvent-exposed (12/18 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 18
Buried (contacted) 6
Exposed 12
LogP 2.29
H-bonds 12
Exposed fragments:
phenyl (4/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 5.223 | Score | -21.182 |
|---|---|---|---|
| Inter norm | -0.824 | Intra norm | 0.118 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 12 |
| Artifact reason | geometry warning; 12 clashes; 2 protein clashes; high strain Δ 62.8 | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
ASP44
CYS72
GLY73
GLY77
HIS105
HIS14
HIS141
SER46
THR45
TYR49
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 13 | Native recall | 0.76 |
| Jaccard | 0.65 | RMSD | - |
| HB strict | 5 | Strict recall | 0.38 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 5 | HB residue recall | 0.45 |
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 384 | 3.1039717613822893 | -0.8633 | -20.012 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 400 | 3.7507393839839507 | -0.757969 | -21.205 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 275 | 4.170842463368245 | -1.11837 | -31.6463 | 11 | 18 | 5 | 0.29 | 0.27 | - | no | Open |
| 354 | 4.5183442959439075 | -0.767024 | -22.898 | 8 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 300 | 4.737490085015 | -0.873053 | -26.3743 | 7 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 260 | 5.222776416382882 | -0.824041 | -21.1816 | 12 | 16 | 13 | 0.76 | 0.36 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.182kcal/mol
Ligand efficiency (LE)
-0.7061kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.811
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
448.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.29
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
62.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-13.16kcal/mol
Minimised FF energy
-76.01kcal/mol
SASA & burial
✓ computed
SASA (unbound)
674.5Ų
Total solvent-accessible surface area of free ligand
BSA total
487.0Ų
Buried surface area upon binding
BSA apolar
309.6Ų
Hydrophobic contacts buried
BSA polar
177.4Ų
Polar contacts buried
Fraction buried
72.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
63.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2200.5Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
662.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)