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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
10.8 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.56, Jaccard 0.56, H-bond role recall 0.40
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.127 kcal/mol/HA)
✓ Good fit quality (FQ -10.10)
✓ Strong H-bond network (12 bonds)
✓ Good burial (63% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Moderate strain (10.8 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-27.052
kcal/mol
LE
-1.127
kcal/mol/HA
Fit Quality
-10.10
FQ (Leeson)
HAC
24
heavy atoms
MW
317
Da
LogP
3.05
cLogP
Interaction summary
HB 12
HY 6
PI 3
CLASH 4
⚠ Exposure 47%
Interaction summary
HB 12
HY 6
PI 3
CLASH 4
⚠ Exposure 47%
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 (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17
Buried (contacted) 9
Exposed 8
LogP 3.05
H-bonds 12
Exposed fragments:
phenyl (5/6 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 3.775 | Score | -27.052 |
|---|---|---|---|
| Inter norm | -1.160 | Intra norm | 0.033 |
| Top1000 | no | Excluded | no |
| Contacts | 9 | H-bonds | 12 |
| Artifact reason | geometry warning; 10 clashes; 2 protein clashes | ||
| Residues |
ARG140
ARG144
HIS105
HIS141
ARG46
ASP13
GLY73
HIS14
ILE15
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXS | Contacts | 16 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG140
ARG144
ASN106
HIS105
HIS141
ARG46
ASP13
CYS72
GLY73
GLY75
GLY77
HIS14
ILE15
ILE76
SER74
TYR49
| ||
| Current overlap | 9 | Native recall | 0.56 |
| Jaccard | 0.56 | RMSD | - |
| HB strict | 6 | Strict recall | 0.50 |
| HB same residue+role | 4 | HB role recall | 0.40 |
| HB same residue | 4 | HB residue recall | 0.40 |
Protein summary
302 residues
| Protein target | T12 | Atoms | 4598 |
|---|---|---|---|
| Residues | 302 | Chains | 2 |
| Residue summary | ARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:CSD72
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 461 | 2.522456269801754 | -0.976798 | -21.7315 | 6 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 441 | 3.775283001738127 | -1.15981 | -27.0515 | 12 | 9 | 9 | 0.56 | 0.40 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-27.052kcal/mol
Ligand efficiency (LE)
-1.1271kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.101
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
317.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.05
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
140.23kcal/mol
Minimised FF energy
129.44kcal/mol
SASA & burial
✓ computed
SASA (unbound)
581.7Ų
Total solvent-accessible surface area of free ligand
BSA total
367.6Ų
Buried surface area upon binding
BSA apolar
292.2Ų
Hydrophobic contacts buried
BSA polar
75.5Ų
Polar contacts buried
Fraction buried
63.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
79.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2156.0Ų
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
2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
786.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)