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
Likely artefact or unreliable pose
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
26.0 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.75, Jaccard 0.46, H-bond role recall 0.00
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
55% of hydrophobic surface appears solvent-exposed (11/20 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 (-0.866 kcal/mol/HA)
✓ Good fit quality (FQ -8.44)
✓ Strong H-bond network (7 bonds)
✓ Good burial (53% SASA buried)
✓ Lipophilic contacts well-matched (66%)
✗ High strain energy (26.0 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (10)
✗ Many internal clashes (12)
Score
-26.841
kcal/mol
LE
-0.866
kcal/mol/HA
Fit Quality
-8.44
FQ (Leeson)
HAC
31
heavy atoms
MW
454
Da
LogP
2.74
cLogP
Interaction summary
HB 7
HY 11
PI 2
CLASH 3
⚠ Exposure 55%
Interaction summary
HB 7
HY 11
PI 2
CLASH 3
⚠ Exposure 55%
Partial hydrophobic solvent exposure
55% of hydrophobic surface appears solvent-exposed (11/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 20
Buried (contacted) 9
Exposed 11
LogP 2.74
H-bonds 7
Exposed fragments:
phenyl (4/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 2.304 | Score | -26.841 |
|---|---|---|---|
| Inter norm | -0.628 | Intra norm | -0.238 |
| Top1000 | no | Excluded | no |
| Contacts | 11 | H-bonds | 7 |
| Artifact reason | geometry warning; 12 clashes; 10 protein contact clashes; moderate strain Δ 26.0 | ||
| Residues |
ASN402
GLU467
LEU399
LYS407
LYS410
MET400
PHE396
PRO398
SER464
THR397
THR463
| ||
Protein summary
492 residues
| Protein target | T20 | Atoms | 7539 |
|---|---|---|---|
| Residues | 492 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:221 | ||
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:FAD501
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFH | Contacts | 8 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN402
GLU467
LEU399
PHE396
PRO398
SER394
SER470
THR397
| ||
| Current overlap | 6 | Native recall | 0.75 |
| Jaccard | 0.46 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 513 | 1.6936180047675053 | -0.79421 | -25.1545 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 524 | 2.3042851226977157 | -0.627989 | -26.8406 | 7 | 11 | 6 | 0.75 | 0.00 | - | no | Current |
| 536 | 3.563455666719602 | -0.826478 | -26.3784 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 517 | 3.8753577557480097 | -0.889061 | -32.2082 | 9 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 509 | 3.9625485656986896 | -0.944851 | -31.682 | 10 | 16 | 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
-26.841kcal/mol
Ligand efficiency (LE)
-0.8658kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.435
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
453.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.74
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.04kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-8.41kcal/mol
Minimised FF energy
-34.44kcal/mol
SASA & burial
✓ computed
SASA (unbound)
699.4Ų
Total solvent-accessible surface area of free ligand
BSA total
371.1Ų
Buried surface area upon binding
BSA apolar
246.2Ų
Hydrophobic contacts buried
BSA polar
124.9Ų
Polar contacts buried
Fraction buried
53.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
66.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3013.5Ų
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
4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1543.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)