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
14.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.88, Jaccard 0.54, H-bond role recall 0.00
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.667 kcal/mol/HA)
✓ Good fit quality (FQ -6.73)
✓ Good H-bonds (4 bonds)
✓ Good burial (58% SASA buried)
✓ Lipophilic contacts well-matched (92%)
✗ Moderate strain (14.2 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (8)
✗ Many internal clashes (13)
Score
-23.352
kcal/mol
LE
-0.667
kcal/mol/HA
Fit Quality
-6.73
FQ (Leeson)
HAC
35
heavy atoms
MW
467
Da
LogP
4.17
cLogP
Interaction summary
HB 4
HY 22
PI 2
CLASH 4
Interaction summary
HB 4
HY 22
PI 2
CLASH 4
| Final rank | 2.121 | Score | -23.352 |
|---|---|---|---|
| Inter norm | -0.632 | Intra norm | -0.036 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 4 |
| Artifact reason | geometry warning; 13 clashes; 8 protein contact clashes | ||
| Residues |
ASN402
GLU467
HIS461
LEU399
LYS410
PHE396
PRO398
PRO462
SER394
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 | 7 | Native recall | 0.88 |
| Jaccard | 0.54 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 77 | 1.5319298439489573 | -0.750026 | -26.6168 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 91 | 2.1205543167272007 | -0.631583 | -23.3518 | 4 | 12 | 7 | 0.88 | 0.00 | - | no | Current |
| 50 | 2.842297199018077 | -0.913496 | -30.4501 | 6 | 23 | 0 | 0.00 | 0.00 | - | no | Open |
| 68 | 3.142768920408758 | -0.70765 | -23.0587 | 6 | 13 | 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
-23.352kcal/mol
Ligand efficiency (LE)
-0.6672kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.730
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
466.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.17
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
101.59kcal/mol
Minimised FF energy
87.37kcal/mol
SASA & burial
✓ computed
SASA (unbound)
757.9Ų
Total solvent-accessible surface area of free ligand
BSA total
438.1Ų
Buried surface area upon binding
BSA apolar
403.6Ų
Hydrophobic contacts buried
BSA polar
34.5Ų
Polar contacts buried
Fraction buried
57.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
92.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3238.8Ų
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
1522.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)