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
44.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 1.00, Jaccard 0.80, H-bond role recall 0.50
Reason: strain 44.3 kcal/mol
strain ΔE 44.3 kcal/mol
3 protein-contact clashes
3 intramolecular clashes
47% of hydrophobic surface appears solvent-exposed (14/30 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 (-0.809 kcal/mol/HA)
✓ Good fit quality (FQ -8.34)
✓ Strong H-bond network (12 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ Extreme strain energy (44.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (15)
Score
-30.738
kcal/mol
LE
-0.809
kcal/mol/HA
Fit Quality
-8.34
FQ (Leeson)
HAC
38
heavy atoms
MW
516
Da
LogP
3.89
cLogP
Interaction summary
HB 12
HY 10
PI 4
CLASH 3
⚠ Exposure 46%
Interaction summary
HB 12
HY 10
PI 4
CLASH 3
⚠ Exposure 46%
Partial hydrophobic solvent exposure
47% of hydrophobic surface appears solvent-exposed (14/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 30
Buried (contacted) 16
Exposed 14
LogP 3.89
H-bonds 12
Exposed fragments:
phenyl (4/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (6 atoms exposed)
| Final rank | 4.173 | Score | -30.738 |
|---|---|---|---|
| Inter norm | -0.853 | Intra norm | 0.044 |
| Top1000 | no | Excluded | no |
| Contacts | 20 | H-bonds | 12 |
| Artifact reason | geometry warning; 15 clashes; 2 protein clashes; high strain Δ 35.3 | ||
| Residues |
ARG140
ARG144
ASN106
GLN104
HIS105
HIS141
MET101
TYR97
ARG46
ASP13
CYS72
GLY73
GLY75
GLY77
HIS14
ILE15
ILE76
MET78
SER74
TYR49
| ||
Protein summary
302 residues
| Protein target | T12 | Atoms | 4598 |
|---|---|---|---|
| Residues | 302 | Chains | 2 |
| Residue summary | ARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:CSD72
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXS | Contacts | 16 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG140
ARG144
ASN106
HIS105
HIS141
ARG46
ASP13
CYS72
GLY73
GLY75
GLY77
HIS14
ILE15
ILE76
SER74
TYR49
| ||
| Current overlap | 16 | Native recall | 1.00 |
| Jaccard | 0.80 | RMSD | - |
| HB strict | 5 | Strict recall | 0.42 |
| HB same residue+role | 5 | HB role recall | 0.50 |
| HB same residue | 6 | HB residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 310 | 2.3904088894071625 | -0.709684 | -28.3521 | 6 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 191 | 4.173266471573988 | -0.853319 | -30.7383 | 12 | 20 | 16 | 1.00 | 0.50 | - | no | Current |
| 229 | 4.246819873840868 | -0.68189 | -22.4861 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 240 | 4.890557958285736 | -0.744518 | -23.7371 | 10 | 16 | 1 | 0.06 | 0.10 | - | no | Open |
| 373 | 6.255661701865094 | -0.67314 | -23.4665 | 10 | 15 | 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
-30.738kcal/mol
Ligand efficiency (LE)
-0.8089kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.339
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
515.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.89
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
44.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
114.41kcal/mol
Minimised FF energy
70.08kcal/mol
SASA & burial
✓ computed
SASA (unbound)
846.4Ų
Total solvent-accessible surface area of free ligand
BSA total
558.6Ų
Buried surface area upon binding
BSA apolar
451.1Ų
Hydrophobic contacts buried
BSA polar
107.5Ų
Polar contacts buried
Fraction buried
66.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2402.2Ų
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
2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
785.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)