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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
47.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.65, Jaccard 0.61, H-bond role recall 0.36
Reason: strain 47.9 kcal/mol
strain ΔE 47.9 kcal/mol
1 protein-contact clashes
55% of hydrophobic surface appears solvent-exposed (12/22 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 (-0.547 kcal/mol/HA)
✓ Good fit quality (FQ -5.52)
✓ Strong H-bond network (12 bonds)
✓ Good burial (62% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ Extreme strain energy (47.9 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-19.163
kcal/mol
LE
-0.547
kcal/mol/HA
Fit Quality
-5.52
FQ (Leeson)
HAC
35
heavy atoms
MW
556
Da
LogP
3.78
cLogP
Interaction summary
HB 12
HY 3
PI 3
CLASH 1
⚠ Exposure 54%
Interaction summary
HB 12
HY 3
PI 3
CLASH 1
⚠ Exposure 54%
Partial hydrophobic solvent exposure
55% of hydrophobic surface appears solvent-exposed (12/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22
Buried (contacted) 10
Exposed 12
LogP 3.78
H-bonds 12
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (4/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 3.082 | Score | -19.163 |
|---|---|---|---|
| Inter norm | -0.732 | Intra norm | 0.184 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 12 |
| Artifact reason | geometry warning; 12 clashes; 1 protein clash; high strain Δ 47.9 | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
CYS72
GLY73
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 | 11 | Native recall | 0.65 |
| Jaccard | 0.61 | 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 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 529 | 0.9445005848433938 | -0.810999 | -25.0673 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 502 | 1.1795347138132308 | -0.750608 | -25.164 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 510 | 3.0823164052983607 | -0.731554 | -19.1628 | 12 | 12 | 11 | 0.65 | 0.36 | - | no | Current |
| 520 | 3.5353181371270432 | -0.696051 | -19.5183 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 542 | 4.023985359608445 | -0.681281 | -20.3873 | 6 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 549 | 4.290601727260935 | -0.720113 | -19.7467 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 507 | 4.7019393478823455 | -0.65471 | -21.0256 | 6 | 17 | 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
-19.163kcal/mol
Ligand efficiency (LE)
-0.5475kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.522
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
556.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.78
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
47.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
16.43kcal/mol
Minimised FF energy
-31.46kcal/mol
SASA & burial
✓ computed
SASA (unbound)
775.3Ų
Total solvent-accessible surface area of free ligand
BSA total
479.2Ų
Buried surface area upon binding
BSA apolar
347.6Ų
Hydrophobic contacts buried
BSA polar
131.5Ų
Polar contacts buried
Fraction buried
61.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2333.3Ų
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
688.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)