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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
17.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.81, Jaccard 0.65, H-bond role recall 0.50
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 (-0.970 kcal/mol/HA)
✓ Good fit quality (FQ -8.56)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (76% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ Moderate strain (17.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-22.306
kcal/mol
LE
-0.970
kcal/mol/HA
Fit Quality
-8.56
FQ (Leeson)
HAC
23
heavy atoms
MW
315
Da
LogP
1.60
cLogP
Interaction summary
HB 11
HY 5
PI 3
CLASH 3
Interaction summary
HB 11
HY 5
PI 3
CLASH 3
| Final rank | 3.601 | Score | -22.306 |
|---|---|---|---|
| Inter norm | -1.265 | Intra norm | 0.295 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 11 |
| Artifact reason | geometry warning; 9 clashes; 2 protein clashes | ||
| Residues |
ARG140
ARG144
ASN106
GLN104
GLU138
HIS105
HIS141
MET101
CYS72
GLY73
GLY75
GLY77
ILE15
ILE76
MET78
SER74
TYR49
| ||
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
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 | 13 | Native recall | 0.81 |
| Jaccard | 0.65 | RMSD | - |
| HB strict | 5 | Strict recall | 0.42 |
| HB same residue+role | 5 | HB role recall | 0.50 |
| HB same residue | 5 | HB residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 623 | -0.21493581621955696 | -1.3166 | -29.3146 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 636 | 1.9065028710157321 | -0.990453 | -18.7513 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 638 | 2.078718061437694 | -1.03904 | -19.278 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 640 | 2.4645938733667183 | -1.04408 | -17.2106 | 10 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 629 | 3.425746121157447 | -1.25604 | -25.7731 | 12 | 17 | 5 | 0.31 | 0.20 | - | no | Open |
| 625 | 3.6012935560196184 | -1.2648 | -22.3059 | 11 | 17 | 13 | 0.81 | 0.50 | - | no | Current |
| 648 | 4.1058842412556915 | -1.39928 | -29.419 | 12 | 18 | 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
-22.306kcal/mol
Ligand efficiency (LE)
-0.9698kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.559
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
315.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.60
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
86.36kcal/mol
Minimised FF energy
68.88kcal/mol
SASA & burial
✓ computed
SASA (unbound)
567.1Ų
Total solvent-accessible surface area of free ligand
BSA total
430.0Ų
Buried surface area upon binding
BSA apolar
316.5Ų
Hydrophobic contacts buried
BSA polar
113.5Ų
Polar contacts buried
Fraction buried
75.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
73.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2107.3Ų
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
2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
782.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)