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
42.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.82, Jaccard 0.74, H-bond role recall 0.36
Reason: strain 42.5 kcal/mol
strain ΔE 42.5 kcal/mol
3 protein-contact clashes
3 intramolecular clashes
74% of hydrophobic surface is solvent-exposed (17/23 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 (-0.634 kcal/mol/HA)
✓ Good fit quality (FQ -6.40)
✓ Strong H-bond network (6 bonds)
✓ Good burial (61% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Extreme strain energy (42.5 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-22.203
kcal/mol
LE
-0.634
kcal/mol/HA
Fit Quality
-6.40
FQ (Leeson)
HAC
35
heavy atoms
MW
480
Da
LogP
0.73
cLogP
Final rank
5.3609
rank score
Inter norm
-0.707
normalised
Contacts
16
H-bonds 10
Interaction summary
HBD 1
HBA 5
HY 2
PI 1
CLASH 3
Interaction summary
HBD 1
HBA 5
HY 2
PI 1
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.
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: permissive.
| 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 | 14 | Native recall | 0.82 |
| Jaccard | 0.74 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 217 | 1.3512816325645542 | -0.920357 | -27.0109 | 11 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 327 | 2.562616059620716 | -0.697603 | -19.8611 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 264 | 2.6884770570826144 | -0.757765 | -24.6339 | 3 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 195 | 3.2904397737734246 | -0.883666 | -31.8781 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 231 | 3.359211608723208 | -0.923712 | -28.1727 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 204 | 3.710670948551887 | -0.794939 | -28.899 | 12 | 18 | 1 | 0.06 | 0.00 | - | no | Open |
| 236 | 3.7529471976223454 | -0.658299 | -21.2653 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 160 | 4.525021538507883 | -0.794752 | -29.6473 | 11 | 18 | 5 | 0.29 | 0.18 | - | no | Open |
| 148 | 5.360865640556601 | -0.707003 | -22.203 | 10 | 16 | 14 | 0.82 | 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
-22.203kcal/mol
Ligand efficiency (LE)
-0.6344kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.399
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
480.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.73
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
42.46kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-23.77kcal/mol
Minimised FF energy
-66.22kcal/mol
SASA & burial
✓ computed
SASA (unbound)
771.9Ų
Total solvent-accessible surface area of free ligand
BSA total
468.8Ų
Buried surface area upon binding
BSA apolar
376.3Ų
Hydrophobic contacts buried
BSA polar
92.5Ų
Polar contacts buried
Fraction buried
60.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2340.5Ų
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
689.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)