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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
10.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 1.00, H-bond role recall 0.45
Reason: no major geometry red flags detected
2 protein-contact clashes
59% of hydrophobic surface appears solvent-exposed (10/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.121 kcal/mol/HA)
✓ Good fit quality (FQ -9.89)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (76% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ Moderate strain (10.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-25.773
kcal/mol
LE
-1.121
kcal/mol/HA
Fit Quality
-9.89
FQ (Leeson)
HAC
23
heavy atoms
MW
315
Da
LogP
1.60
cLogP
Final rank
3.4257
rank score
Inter norm
-1.256
normalised
Contacts
17
H-bonds 12
Interaction summary
HBD 2
HBA 7
HY 3
PI 1
CLASH 2
Interaction summary
HBD 2
HBA 7
HY 3
PI 1
CLASH 2
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 | 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 | 17 | Native recall | 1.00 |
| Jaccard | 1.00 | RMSD | - |
| HB strict | 7 | Strict recall | 0.54 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| HB same residue | 7 | HB residue recall | 0.64 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 623 | -0.21493581621955696 | -1.3166 | -29.3146 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 636 | 1.9065028710157321 | -0.990453 | -18.7513 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 638 | 2.078718061437694 | -1.03904 | -19.278 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 640 | 2.4645938733667183 | -1.04408 | -17.2106 | 10 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 629 | 3.425746121157447 | -1.25604 | -25.7731 | 12 | 17 | 17 | 1.00 | 0.45 | - | no | Current |
| 625 | 3.6012935560196184 | -1.2648 | -22.3059 | 11 | 17 | 5 | 0.29 | 0.27 | - | no | Open |
| 648 | 4.1058842412556915 | -1.39928 | -29.419 | 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
-25.773kcal/mol
Ligand efficiency (LE)
-1.1206kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.890
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
315.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.60
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
79.24kcal/mol
Minimised FF energy
68.92kcal/mol
SASA & burial
✓ computed
SASA (unbound)
574.1Ų
Total solvent-accessible surface area of free ligand
BSA total
434.0Ų
Buried surface area upon binding
BSA apolar
328.8Ų
Hydrophobic contacts buried
BSA polar
105.2Ų
Polar contacts buried
Fraction buried
75.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
75.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2192.4Ų
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
678.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)