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 high
Native strong
SASA done
Strain ΔE
17.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.74, H-bond role recall 0.50
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.113 kcal/mol/HA)
✓ Good fit quality (FQ -9.98)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (77% SASA buried)
✓ Lipophilic contacts well-matched (66%)
✗ Moderate strain (17.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-26.715
kcal/mol
LE
-1.113
kcal/mol/HA
Fit Quality
-9.98
FQ (Leeson)
HAC
24
heavy atoms
MW
368
Da
LogP
2.43
cLogP
Interaction summary
HB 11
HY 4
PI 4
CLASH 1
Interaction summary
HB 11
HY 4
PI 4
CLASH 1
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 | 2.535 | Score | -26.715 |
|---|---|---|---|
| Inter norm | -1.183 | Intra norm | 0.070 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 11 |
| Artifact reason | geometry warning; 9 clashes; 1 protein clash | ||
| Residues |
ARG140
ARG144
ASN106
GLN104
HIS105
HIS141
MET101
CYS72
GLY73
GLY75
GLY77
HIS14
ILE15
ILE76
MET78
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 | 14 | Native recall | 0.88 |
| Jaccard | 0.74 | RMSD | - |
| HB strict | 5 | Strict recall | 0.42 |
| HB same residue+role | 5 | HB role recall | 0.50 |
| HB same residue | 6 | HB residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 641 | 0.996170229026272 | -1.32395 | -28.1168 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 635 | 1.5521669381048986 | -1.09042 | -23.7226 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 647 | 2.5350330653132933 | -1.18347 | -26.7149 | 11 | 17 | 14 | 0.88 | 0.50 | - | no | Current |
| 662 | 2.5760465111665063 | -1.18521 | -25.9775 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 643 | 2.859482682481522 | -0.983196 | -22.5121 | 9 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 653 | 2.912148041490271 | -1.31011 | -29.0433 | 12 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 651 | 3.165601413469841 | -0.982393 | -21.7643 | 6 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 653 | 3.221699438426105 | -1.16465 | -25.7672 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 658 | 5.142005379099134 | -1.15028 | -26.4406 | 13 | 16 | 5 | 0.31 | 0.40 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-26.715kcal/mol
Ligand efficiency (LE)
-1.1131kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.976
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
368.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.43
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.48kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-110.53kcal/mol
Minimised FF energy
-128.00kcal/mol
SASA & burial
✓ computed
SASA (unbound)
609.8Ų
Total solvent-accessible surface area of free ligand
BSA total
471.8Ų
Buried surface area upon binding
BSA apolar
312.4Ų
Hydrophobic contacts buried
BSA polar
159.4Ų
Polar contacts buried
Fraction buried
77.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
66.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2112.9Ų
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
784.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)