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
12.5 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.50
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.609 kcal/mol/HA)
✓ Good fit quality (FQ -12.90)
✓ Strong H-bond network (12 bonds)
✓ Deep burial (86% SASA buried)
✓ Lipophilic contacts well-matched (70%)
✗ Moderate strain (12.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-28.965
kcal/mol
LE
-1.609
kcal/mol/HA
Fit Quality
-12.90
FQ (Leeson)
HAC
18
heavy atoms
MW
265
Da
LogP
1.99
cLogP
Interaction summary
HB 12
HY 6
PI 4
CLASH 5
Interaction summary
HB 12
HY 6
PI 4
CLASH 5
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 | 3.206 | Score | -28.965 |
|---|---|---|---|
| Inter norm | -1.552 | Intra norm | -0.057 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 12 |
| Artifact reason | geometry warning; 6 clashes; 2 protein clashes | ||
| Residues |
ARG140
ARG144
ASN106
HIS105
HIS141
MET101
ARG46
ASP13
CYS72
GLY73
GLY75
GLY77
HIS14
ILE15
ILE76
SER74
TYR49
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXS | Contacts | 16 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG140
ARG144
ASN106
HIS105
HIS141
ARG46
ASP13
CYS72
GLY73
GLY75
GLY77
HIS14
ILE15
ILE76
SER74
TYR49
| ||
| Current overlap | 16 | Native recall | 1.00 |
| Jaccard | 0.94 | RMSD | - |
| HB strict | 7 | Strict recall | 0.58 |
| HB same residue+role | 5 | HB role recall | 0.50 |
| HB same residue | 5 | HB residue recall | 0.50 |
Protein summary
302 residues
| Protein target | T12 | Atoms | 4598 |
|---|---|---|---|
| Residues | 302 | Chains | 2 |
| Residue summary | ARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121 | ||
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:CSD72
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 432 | 1.50916021506044 | -1.60024 | -25.7335 | 8 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 405 | 1.7998442543703592 | -2.02521 | -38.4745 | 9 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 527 | 2.5271626374165113 | -1.36405 | -20.2563 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 431 | 3.2058566580264554 | -1.55184 | -28.9653 | 12 | 17 | 16 | 1.00 | 0.50 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-28.965kcal/mol
Ligand efficiency (LE)
-1.6092kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.896
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
18HA
Physicochemical properties
Molecular weight
264.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.99
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.51kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
99.07kcal/mol
Minimised FF energy
86.56kcal/mol
SASA & burial
✓ computed
SASA (unbound)
470.3Ų
Total solvent-accessible surface area of free ligand
BSA total
402.7Ų
Buried surface area upon binding
BSA apolar
281.3Ų
Hydrophobic contacts buried
BSA polar
121.4Ų
Polar contacts buried
Fraction buried
85.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
69.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2019.1Ų
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
2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
784.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)