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
9.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.88, Jaccard 0.83, H-bond role recall 0.36
Reason: no major geometry red flags detected
2 protein-contact clashes
56% of hydrophobic surface appears solvent-exposed (10/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.071 kcal/mol/HA)
✓ Good fit quality (FQ -9.60)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ Moderate strain (9.0 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-25.706
kcal/mol
LE
-1.071
kcal/mol/HA
Fit Quality
-9.60
FQ (Leeson)
HAC
24
heavy atoms
MW
317
Da
LogP
2.91
cLogP
Interaction summary
HB 10
HY 6
PI 2
CLASH 2
⚠ Exposure 55%
Interaction summary
HB 10
HY 6
PI 2
CLASH 2
⚠ Exposure 55%
Partial hydrophobic solvent exposure
56% of hydrophobic surface appears solvent-exposed (10/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 18
Buried (contacted) 8
Exposed 10
LogP 2.91
H-bonds 10
Exposed fragments:
phenyl (5/6 atoms exposed)phenyl (5/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 4.192 | Score | -25.706 |
|---|---|---|---|
| Inter norm | -1.136 | Intra norm | 0.065 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 10 |
| Artifact reason | geometry warning; 9 clashes; 3 protein clashes | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
SER46
THR74
TYR49
| ||
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 | ||
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 | 15 | Native recall | 0.88 |
| Jaccard | 0.83 | RMSD | - |
| HB strict | 5 | Strict recall | 0.38 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 4 | HB residue recall | 0.36 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 68 | 0.22469296612191395 | -1.08856 | -29.1854 | 0 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 160 | 1.5726024064427766 | -1.07565 | -24.9848 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 94 | 1.617507251105285 | -1.11825 | -28.0849 | 10 | 16 | 5 | 0.29 | 0.18 | - | no | Open |
| 99 | 1.9802018660741005 | -1.17618 | -31.881 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 159 | 2.998706388267544 | -0.939156 | -23.7265 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 71 | 4.1924342857793775 | -1.13563 | -25.7063 | 10 | 16 | 15 | 0.88 | 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
-25.706kcal/mol
Ligand efficiency (LE)
-1.0711kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.599
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
317.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.91
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
73.89kcal/mol
Minimised FF energy
64.88kcal/mol
SASA & burial
✓ computed
SASA (unbound)
575.0Ų
Total solvent-accessible surface area of free ligand
BSA total
416.9Ų
Buried surface area upon binding
BSA apolar
338.1Ų
Hydrophobic contacts buried
BSA polar
78.8Ų
Polar contacts buried
Fraction buried
72.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2227.0Ų
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
678.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)