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 medium
Native strong
SASA done
Strain ΔE
39.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.94, Jaccard 0.75, H-bond role recall 0.40
Reason: no major geometry red flags detected
1 protein-contact clashes
67% of hydrophobic surface is solvent-exposed (22/33 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.521 kcal/mol/HA)
✓ Good fit quality (FQ -5.48)
✓ Strong H-bond network (7 bonds)
✓ Good burial (62% SASA buried)
✓ Lipophilic contacts well-matched (84%)
✗ Very high strain energy (39.6 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (19)
Score
-21.382
kcal/mol
LE
-0.521
kcal/mol/HA
Fit Quality
-5.48
FQ (Leeson)
HAC
41
heavy atoms
MW
559
Da
LogP
6.18
cLogP
Interaction summary
HB 7
HY 9
PI 3
CLASH 1
⚠ Exposure 66%
Interaction summary
HB 7
HY 9
PI 3
CLASH 1
⚠ Exposure 66%
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
Solvent-exposed hydrophobic surface — desolvation penalty likely
67% of hydrophobic surface is solvent-exposed (22/33 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 33
Buried (contacted) 11
Exposed 22
LogP 6.18
H-bonds 7
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (4/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (8 atoms exposed)
| Final rank | 3.376 | Score | -21.382 |
|---|---|---|---|
| Inter norm | -0.681 | Intra norm | 0.159 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 7 |
| Artifact reason | geometry warning; 19 clashes; 1 protein clash; high strain Δ 39.2 | ||
| Residues |
ARG140
ARG144
ASN106
HIS105
HIS141
MET101
TYR97
ARG116
ARG46
ASP13
CYS72
GLY73
GLY77
HIS14
ILE15
ILE76
MET78
SER74
TYR49
| ||
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 | 15 | Native recall | 0.94 |
| Jaccard | 0.75 | RMSD | - |
| HB strict | 4 | Strict recall | 0.33 |
| HB same residue+role | 4 | HB role recall | 0.40 |
| HB same residue | 4 | HB residue recall | 0.40 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 246 | 1.8978868650394465 | -0.592392 | -18.8585 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 305 | 2.1837762661457223 | -0.679556 | -21.0444 | 4 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 227 | 2.84966926701502 | -0.632613 | -22.6906 | 12 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 186 | 3.375695172911135 | -0.680519 | -21.3821 | 7 | 19 | 15 | 0.94 | 0.40 | - | no | Current |
| 204 | 3.967053383673706 | -0.639174 | -23.0484 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 214 | 5.088743032232535 | -0.858939 | -31.7132 | 14 | 27 | 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
-21.382kcal/mol
Ligand efficiency (LE)
-0.5215kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.480
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
41HA
Physicochemical properties
Molecular weight
558.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.18
Lipinski: ≤ 5
Rotatable bonds
12
Conformational strain (MMFF94s)
Strain energy (ΔE)
39.57kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
141.04kcal/mol
Minimised FF energy
101.47kcal/mol
SASA & burial
✓ computed
SASA (unbound)
927.2Ų
Total solvent-accessible surface area of free ligand
BSA total
575.9Ų
Buried surface area upon binding
BSA apolar
481.1Ų
Hydrophobic contacts buried
BSA polar
94.8Ų
Polar contacts buried
Fraction buried
62.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2451.0Ų
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
2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
817.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)