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
8.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.65, Jaccard 0.52, H-bond role recall 0.36
Reason: no major geometry red flags detected
2 protein-contact clashes
47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.952 kcal/mol/HA)
✓ Good fit quality (FQ -8.53)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (75%)
✗ Moderate strain (8.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-22.854
kcal/mol
LE
-0.952
kcal/mol/HA
Fit Quality
-8.53
FQ (Leeson)
HAC
24
heavy atoms
MW
354
Da
LogP
4.65
cLogP
Interaction summary
HB 10
HY 3
PI 2
CLASH 2
⚠ Exposure 47%
Interaction summary
HB 10
HY 3
PI 2
CLASH 2
⚠ Exposure 47%
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
Partial hydrophobic solvent exposure
47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17
Buried (contacted) 9
Exposed 8
LogP 4.65
H-bonds 10
Exposed fragments:
phenyl (4/5 atoms exposed)phenyl (4/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 2.012 | Score | -22.854 |
|---|---|---|---|
| Inter norm | -1.016 | Intra norm | 0.063 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 10 |
| Artifact reason | geometry warning; 6 clashes; 1 protein clash | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASP13
ASP44
CYS72
GLY73
HIS105
HIS14
HIS141
SER46
THR45
TYR17
TYR49
| ||
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 | 0.52 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 4 | HB residue recall | 0.36 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 389 | -0.18784752275886354 | -1.01592 | -23.8653 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 480 | 0.044810234807672045 | -1.09043 | -25.2406 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 471 | 0.05669390183562073 | -1.09591 | -25.194 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 419 | 0.2488068813182308 | -1.18196 | -27.8753 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 441 | 1.2946467321758754 | -1.18634 | -27.2383 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 383 | 2.0117884778778174 | -1.01577 | -22.8536 | 10 | 15 | 11 | 0.65 | 0.36 | - | no | Current |
| 372 | 2.25182953308986 | -1.35937 | -32.3799 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 390 | 2.8542622317418695 | -1.17081 | -26.8659 | 9 | 15 | 4 | 0.24 | 0.18 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.854kcal/mol
Ligand efficiency (LE)
-0.9522kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.534
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
354.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.65
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
8.75kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
12.94kcal/mol
Minimised FF energy
4.19kcal/mol
SASA & burial
✓ computed
SASA (unbound)
593.7Ų
Total solvent-accessible surface area of free ligand
BSA total
445.4Ų
Buried surface area upon binding
BSA apolar
335.4Ų
Hydrophobic contacts buried
BSA polar
110.0Ų
Polar contacts buried
Fraction buried
75.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
75.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2193.6Ų
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
666.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)