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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
12.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.94, Jaccard 0.94, H-bond role recall 0.45
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.677 kcal/mol/HA)
✓ Good fit quality (FQ -12.76)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (86% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ Moderate strain (12.9 kcal/mol)
✗ Geometry warnings
Score
-26.826
kcal/mol
LE
-1.677
kcal/mol/HA
Fit Quality
-12.76
FQ (Leeson)
HAC
16
heavy atoms
MW
222
Da
LogP
-0.19
cLogP
Interaction summary
HB 10
HY 3
PI 3
CLASH 3
Interaction summary
HB 10
HY 3
PI 3
CLASH 3
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
| Final rank | 3.520 | Score | -26.826 |
|---|---|---|---|
| Inter norm | -1.772 | Intra norm | 0.095 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 10 |
| Artifact reason | geometry warning; 4 clashes; 3 protein clashes | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 16 | Native recall | 0.94 |
| Jaccard | 0.94 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| HB same residue | 6 | HB residue recall | 0.55 |
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 240 | -0.9575213856046881 | -1.92853 | -27.7645 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 275 | 1.3353371102338811 | -1.26392 | -19.2163 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 219 | 1.8619677573339846 | -1.71071 | -27.1737 | 9 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 224 | 2.208227771750752 | -1.42154 | -21.5833 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 217 | 2.539177750072255 | -1.51499 | -21.7052 | 10 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 208 | 2.9554619952564956 | -2.11338 | -31.6674 | 13 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 164 | 3.5204397139105086 | -1.77214 | -26.8263 | 10 | 16 | 16 | 0.94 | 0.45 | - | no | Current |
| 361 | 3.5327696926214855 | -1.50218 | -21.5641 | 7 | 12 | 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
-26.826kcal/mol
Ligand efficiency (LE)
-1.6766kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.762
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
16HA
Physicochemical properties
Molecular weight
222.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.19
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
36.06kcal/mol
Minimised FF energy
23.16kcal/mol
SASA & burial
✓ computed
SASA (unbound)
434.2Ų
Total solvent-accessible surface area of free ligand
BSA total
375.7Ų
Buried surface area upon binding
BSA apolar
270.5Ų
Hydrophobic contacts buried
BSA polar
105.1Ų
Polar contacts buried
Fraction buried
86.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2095.3Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
648.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)