Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
23.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.45
Reason: no major geometry red flags detected
1 protein-contact clashes
47% of hydrophobic surface appears solvent-exposed (7/15 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.889 kcal/mol/HA)
✓ Good fit quality (FQ -7.71)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (75% SASA buried)
✗ High strain energy (23.1 kcal/mol)
✗ Geometry warnings
Score
-19.550
kcal/mol
LE
-0.889
kcal/mol/HA
Fit Quality
-7.71
FQ (Leeson)
HAC
22
heavy atoms
MW
338
Da
LogP
4.01
cLogP
Interaction summary
HB 9
HY 3
PI 2
CLASH 1
⚠ Exposure 46%
Interaction summary
HB 9
HY 3
PI 2
CLASH 1
⚠ Exposure 46%
Partial hydrophobic solvent exposure
47% of hydrophobic surface appears solvent-exposed (7/15 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 15
Buried (contacted) 8
Exposed 7
LogP 4.01
H-bonds 9
Exposed fragments:
phenyl (3/5 atoms exposed)aliphatic chain/group (4 atoms exposed)
| Final rank | 3.436 | Score | -19.550 |
|---|---|---|---|
| Inter norm | -1.283 | Intra norm | 0.394 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 9 |
| Artifact reason | geometry warning; 4 clashes; 3 protein clashes; moderate strain Δ 23.1 | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY77
HIS105
HIS14
HIS141
SER46
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 | 13 | Native recall | 0.76 |
| Jaccard | 0.72 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| HB same residue | 6 | HB residue recall | 0.55 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 247 | 1.5333620443562261 | -1.09517 | -21.6566 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 196 | 3.435615113903597 | -1.28307 | -19.55 | 9 | 14 | 13 | 0.76 | 0.45 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.550kcal/mol
Ligand efficiency (LE)
-0.8886kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.715
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
338.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.01
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
48.27kcal/mol
Minimised FF energy
25.16kcal/mol
SASA & burial
✓ computed
SASA (unbound)
582.0Ų
Total solvent-accessible surface area of free ligand
BSA total
438.3Ų
Buried surface area upon binding
BSA apolar
251.3Ų
Hydrophobic contacts buried
BSA polar
187.0Ų
Polar contacts buried
Fraction buried
75.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
57.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2153.4Ų
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
648.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)