Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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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
67.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 1.00, H-bond role recall 0.55
Reason: strain 67.9 kcal/mol
strain ΔE 67.9 kcal/mol
1 protein-contact clashes
53% of hydrophobic surface appears solvent-exposed (8/15 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 (-1.010 kcal/mol/HA)
✓ Good fit quality (FQ -9.19)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (73% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ Extreme strain energy (67.9 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-25.261
kcal/mol
LE
-1.010
kcal/mol/HA
Fit Quality
-9.19
FQ (Leeson)
HAC
25
heavy atoms
MW
366
Da
LogP
1.82
cLogP
Interaction summary
HB 11
HY 7
PI 1
CLASH 1
⚠ Exposure 53%
Interaction summary
HB 11
HY 7
PI 1
CLASH 1
⚠ Exposure 53%
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
53% of hydrophobic surface appears solvent-exposed (8/15 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 15
Buried (contacted) 7
Exposed 8
LogP 1.82
H-bonds 11
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 3.296 | Score | -25.261 |
|---|---|---|---|
| Inter norm | -1.131 | Intra norm | 0.120 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 11 |
| Artifact reason | geometry warning; 8 clashes; 2 protein clashes; high strain Δ 67.9 | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
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 | 17 | Native recall | 1.00 |
| Jaccard | 1.00 | RMSD | - |
| HB strict | 7 | Strict recall | 0.54 |
| HB same residue+role | 6 | HB role recall | 0.55 |
| HB same residue | 8 | HB residue recall | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 514 | -0.1429926491005689 | -1.23447 | -30.8509 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 534 | 2.822632311412465 | -1.02181 | -26.26 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 531 | 3.29596653465704 | -1.13052 | -25.261 | 11 | 17 | 17 | 1.00 | 0.55 | - | no | Current |
| 562 | 3.7968333606254645 | -0.839394 | -20.5604 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 526 | 3.868576881948521 | -1.22455 | -28.8284 | 10 | 12 | 4 | 0.24 | 0.18 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.261kcal/mol
Ligand efficiency (LE)
-1.0104kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.186
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
366.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.82
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
67.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
155.10kcal/mol
Minimised FF energy
87.19kcal/mol
SASA & burial
✓ computed
SASA (unbound)
618.5Ų
Total solvent-accessible surface area of free ligand
BSA total
450.4Ų
Buried surface area upon binding
BSA apolar
322.1Ų
Hydrophobic contacts buried
BSA polar
128.3Ų
Polar contacts buried
Fraction buried
72.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
71.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2205.4Ų
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
653.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)