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
Likely artefact or unreliable pose
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
36.1 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.65, Jaccard 0.61, H-bond role recall 0.55
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
45% of hydrophobic surface appears solvent-exposed (5/11 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 (-1.073 kcal/mol/HA)
✓ Good fit quality (FQ -9.16)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (70%)
✗ Very high strain energy (36.1 kcal/mol)
✗ Geometry warnings
✗ Severe protein-contact clashes (12)
✗ Internal clashes (8)
Score
-22.541
kcal/mol
LE
-1.073
kcal/mol/HA
Fit Quality
-9.16
FQ (Leeson)
HAC
21
heavy atoms
MW
327
Da
LogP
0.46
cLogP
Final rank
1.7191
rank score
Inter norm
-1.179
normalised
Contacts
12
H-bonds 16
Interaction summary
HBA 10
PC 1
HY 3
PI 1
CLASH 4
Interaction summary
HBA 10
PC 1
HY 3
PI 1
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.
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 | 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 | 11 | Native recall | 0.65 |
| Jaccard | 0.61 | RMSD | - |
| HB strict | 7 | Strict recall | 0.54 |
| HB same residue+role | 6 | HB role recall | 0.55 |
| HB same residue | 6 | HB residue recall | 0.55 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 291 | 1.0967612246539307 | -1.34511 | -30.2038 | 9 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 322 | 1.293053659419753 | -1.2063 | -25.6189 | 8 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 270 | 1.7191106795656168 | -1.17853 | -22.541 | 16 | 12 | 11 | 0.65 | 0.55 | - | no | Current |
| 390 | 2.3538397766138504 | -1.22354 | -25.7047 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 373 | 2.4588288780248044 | -1.25312 | -26.3897 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 336 | 2.886003700201454 | -1.17246 | -25.6474 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 317 | 2.9899836999992475 | -1.31975 | -28.8678 | 11 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 408 | 4.174722979043151 | -1.08565 | -21.6821 | 10 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 439 | 4.345171388067734 | -1.19467 | -26.3824 | 10 | 12 | 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
-22.541kcal/mol
Ligand efficiency (LE)
-1.0734kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.156
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
327.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.46
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
36.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-31.17kcal/mol
Minimised FF energy
-67.30kcal/mol
SASA & burial
✓ computed
SASA (unbound)
524.9Ų
Total solvent-accessible surface area of free ligand
BSA total
377.4Ų
Buried surface area upon binding
BSA apolar
262.2Ų
Hydrophobic contacts buried
BSA polar
115.2Ų
Polar contacts buried
Fraction buried
71.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
69.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2125.5Ų
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
643.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)