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
35.4 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 1.00, Jaccard 0.84, H-bond role recall 0.60
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
36% of hydrophobic surface appears solvent-exposed (8/22 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 (-0.933 kcal/mol/HA)
✓ Good fit quality (FQ -9.33)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (76% SASA buried)
✓ Lipophilic contacts well-matched (67%)
✗ Very high strain energy (35.4 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-31.713
kcal/mol
LE
-0.933
kcal/mol/HA
Fit Quality
-9.33
FQ (Leeson)
HAC
34
heavy atoms
MW
528
Da
LogP
2.37
cLogP
Final rank
3.3258
rank score
Inter norm
-1.001
normalised
Contacts
19
H-bonds 14
Interaction summary
HBD 1
HBA 8
HY 5
PI 4
CLASH 4
Interaction summary
HBD 1
HBA 8
HY 5
PI 4
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
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 | 16 | Native recall | 1.00 |
| Jaccard | 0.84 | RMSD | - |
| HB strict | 8 | Strict recall | 0.67 |
| HB same residue+role | 6 | HB role recall | 0.60 |
| HB same residue | 7 | HB residue recall | 0.70 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 537 | 1.958634696873831 | -0.690967 | -23.1086 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 451 | 3.3258003287955216 | -1.00085 | -31.7129 | 14 | 19 | 16 | 1.00 | 0.60 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-31.713kcal/mol
Ligand efficiency (LE)
-0.9327kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.333
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
527.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.37
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-7.18kcal/mol
Minimised FF energy
-42.58kcal/mol
SASA & burial
✓ computed
SASA (unbound)
767.9Ų
Total solvent-accessible surface area of free ligand
BSA total
583.5Ų
Buried surface area upon binding
BSA apolar
389.4Ų
Hydrophobic contacts buried
BSA polar
194.2Ų
Polar contacts buried
Fraction buried
76.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
66.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2251.7Ų
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
766.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)