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 high
Native strong
SASA done
Strain ΔE
25.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.94, Jaccard 0.88, H-bond role recall 0.60
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.026 kcal/mol/HA)
✓ Good fit quality (FQ -9.33)
✓ Strong H-bond network (14 bonds)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (68%)
✗ High strain energy (25.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-25.663
kcal/mol
LE
-1.026
kcal/mol/HA
Fit Quality
-9.33
FQ (Leeson)
HAC
25
heavy atoms
MW
364
Da
LogP
1.97
cLogP
Interaction summary
HB 14
HY 6
PI 4
CLASH 1
Interaction summary
HB 14
HY 6
PI 4
CLASH 1
| Final rank | 3.236 | Score | -25.663 |
|---|---|---|---|
| Inter norm | -1.087 | Intra norm | 0.060 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 14 |
| Artifact reason | geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 25.2 | ||
| Residues |
ARG140
ARG144
ASN106
HIS105
HIS141
MET101
ARG46
ASP13
CYS72
GLY73
GLY77
HIS14
ILE15
ILE76
SER74
TYR49
| ||
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
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 | 15 | Native recall | 0.94 |
| Jaccard | 0.88 | RMSD | - |
| HB strict | 8 | Strict recall | 0.67 |
| HB same residue+role | 6 | HB role recall | 0.60 |
| HB same residue | 8 | HB residue recall | 0.80 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 465 | 1.5974050306592176 | -1.23716 | -31.8258 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 491 | 2.0187936003951927 | -0.873159 | -20.7678 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 475 | 3.236351828504575 | -1.08668 | -25.6632 | 14 | 16 | 15 | 0.94 | 0.60 | - | no | Current |
| 488 | 4.126481732356995 | -1.10914 | -25.1633 | 12 | 18 | 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
-25.663kcal/mol
Ligand efficiency (LE)
-1.0265kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.332
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
364.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.97
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.15kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
8.93kcal/mol
Minimised FF energy
-16.22kcal/mol
SASA & burial
✓ computed
SASA (unbound)
625.5Ų
Total solvent-accessible surface area of free ligand
BSA total
448.7Ų
Buried surface area upon binding
BSA apolar
303.5Ų
Hydrophobic contacts buried
BSA polar
145.2Ų
Polar contacts buried
Fraction buried
71.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
67.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2165.3Ų
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
760.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)