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
31.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.75, Jaccard 0.43, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
50% of hydrophobic surface appears solvent-exposed (10/20 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 (-0.706 kcal/mol/HA)
✓ Good fit quality (FQ -6.66)
✓ Good H-bonds (5 bonds)
✓ Good burial (60% SASA buried)
✓ Lipophilic contacts well-matched (84%)
✗ Very high strain energy (31.9 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-19.756
kcal/mol
LE
-0.706
kcal/mol/HA
Fit Quality
-6.66
FQ (Leeson)
HAC
28
heavy atoms
MW
380
Da
LogP
0.43
cLogP
Interaction summary
HB 5
HY 10
PI 1
CLASH 1
⚠ Exposure 50%
Interaction summary
HB 5
HY 10
PI 1
CLASH 1
⚠ Exposure 50%
Partial hydrophobic solvent exposure
50% of hydrophobic surface appears solvent-exposed (10/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 20
Buried (contacted) 10
Exposed 10
LogP 0.43
H-bonds 5
Exposed fragments:
phenyl (4/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 3.776 | Score | -19.756 |
|---|---|---|---|
| Inter norm | -0.735 | Intra norm | 0.029 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 5 |
| Artifact reason | geometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.9 | ||
| Residues |
ASN402
GLU466
GLU467
HIS461
LEU399
LYS407
LYS410
PHE396
PRO398
PRO462
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 | 0.43 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 363 | 1.114154775781204 | -0.942628 | -26.5309 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 342 | 1.2363831494003594 | -1.08574 | -26.9352 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 400 | 2.356952837414875 | -0.809967 | -22.1643 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 428 | 2.8497716013763674 | -0.821926 | -23.0241 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 463 | 2.876259372554017 | -0.814956 | -24.3704 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 384 | 3.776402763289781 | -0.734509 | -19.7565 | 5 | 12 | 6 | 0.75 | 0.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.756kcal/mol
Ligand efficiency (LE)
-0.7056kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.661
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
380.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.43
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
98.28kcal/mol
Minimised FF energy
66.42kcal/mol
SASA & burial
✓ computed
SASA (unbound)
670.2Ų
Total solvent-accessible surface area of free ligand
BSA total
399.7Ų
Buried surface area upon binding
BSA apolar
334.3Ų
Hydrophobic contacts buried
BSA polar
65.4Ų
Polar contacts buried
Fraction buried
59.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3102.9Ų
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
1513.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)