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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
36.8 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.93, Jaccard 0.76, H-bond role recall 0.56
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
40% of hydrophobic surface appears solvent-exposed (8/20 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 (-0.745 kcal/mol/HA)
✓ Good fit quality (FQ -7.25)
✓ Strong H-bond network (14 bonds)
✓ Deep burial (69% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ Very high strain energy (36.8 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-23.083
kcal/mol
LE
-0.745
kcal/mol/HA
Fit Quality
-7.25
FQ (Leeson)
HAC
31
heavy atoms
MW
419
Da
LogP
2.73
cLogP
Interaction summary
HB 14
HY 7
PI 4
CLASH 4
⚠ Exposure 40%
Interaction summary
HB 14
HY 7
PI 4
CLASH 4
⚠ Exposure 40%
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
Partial hydrophobic solvent exposure
40% of hydrophobic surface appears solvent-exposed (8/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 20
Buried (contacted) 12
Exposed 8
LogP 2.73
H-bonds 14
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 5.266 | Score | -23.083 |
|---|---|---|---|
| Inter norm | -0.957 | Intra norm | 0.213 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 14 |
| Artifact reason | geometry warning; 14 clashes; 3 protein clashes; high strain Δ 36.8 | ||
| Residues |
ARG137
ARG141
ASN103
HIS102
HIS138
ARG113
ASP10
CYS69
GLY70
GLY72
GLY74
HIS11
ILE73
MET75
SER71
TYR46
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3K7O | Contacts | 14 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG137
ARG141
ASN103
HIS102
HIS138
ASP10
CYS69
GLY70
GLY74
HIS11
ILE73
PRO12
SER71
TYR46
| ||
| Current overlap | 13 | Native recall | 0.93 |
| Jaccard | 0.76 | RMSD | - |
| HB strict | 6 | Strict recall | 0.50 |
| HB same residue+role | 5 | HB role recall | 0.56 |
| HB same residue | 6 | HB residue recall | 0.75 |
Protein summary
305 residues
| Protein target | T21 | Atoms | 4646 |
|---|---|---|---|
| Residues | 305 | Chains | 2 |
| Residue summary | ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 335 | 1.3930127815785807 | -1.04467 | -25.9312 | 12 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 423 | 1.5630867998048303 | -0.805652 | -24.3068 | 8 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 405 | 1.7304015164173097 | -0.9221 | -20.9391 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 457 | 2.8482198097472007 | -0.907716 | -23.9511 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 485 | 2.9328503394784415 | -0.773706 | -22.989 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 373 | 2.963111208615525 | -0.784666 | -22.9707 | 12 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 378 | 3.196189989689528 | -0.802503 | -18.6827 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 374 | 3.8776793943260253 | -1.14839 | -30.5185 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 393 | 4.148145829395059 | -0.833214 | -13.3981 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 382 | 5.2660608834707805 | -0.957207 | -23.0827 | 14 | 16 | 13 | 0.93 | 0.56 | - | no | Current |
| 354 | 5.4338480018641 | -1.02971 | -22.934 | 14 | 19 | 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
-23.083kcal/mol
Ligand efficiency (LE)
-0.7446kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.254
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
419.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.73
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
36.76kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
114.51kcal/mol
Minimised FF energy
77.75kcal/mol
SASA & burial
✓ computed
SASA (unbound)
699.8Ų
Total solvent-accessible surface area of free ligand
BSA total
482.4Ų
Buried surface area upon binding
BSA apolar
355.3Ų
Hydrophobic contacts buried
BSA polar
127.2Ų
Polar contacts buried
Fraction buried
68.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
73.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2233.1Ų
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
2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
783.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)