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
17.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.79, H-bond role recall 0.27
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.484 kcal/mol/HA)
✓ Good fit quality (FQ -11.29)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (85% SASA buried)
✓ Lipophilic contacts well-matched (85%)
✗ Moderate strain (17.1 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-23.736
kcal/mol
LE
-1.484
kcal/mol/HA
Fit Quality
-11.29
FQ (Leeson)
HAC
16
heavy atoms
MW
281
Da
LogP
2.43
cLogP
Interaction summary
HB 10
HY 7
PI 2
CLASH 1
Interaction summary
HB 10
HY 7
PI 2
CLASH 1
| Final rank | 2.314 | Score | -23.736 |
|---|---|---|---|
| Inter norm | -1.564 | Intra norm | 0.080 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 10 |
| Artifact reason | geometry warning; 6 clashes; 2 protein clashes | ||
| Residues |
ALA15
ARG116
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
ILE76
LEU101
THR117
THR74
TYR49
VAL97
| ||
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 | ||
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 | 15 | Native recall | 0.88 |
| Jaccard | 0.79 | RMSD | - |
| HB strict | 3 | Strict recall | 0.23 |
| HB same residue+role | 3 | HB role recall | 0.27 |
| HB same residue | 5 | HB residue recall | 0.45 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 563 | 2.2132507167420283 | -1.58501 | -23.8341 | 11 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 565 | 2.3139888266852537 | -1.56372 | -23.7357 | 10 | 17 | 15 | 0.88 | 0.27 | - | no | Current |
| 579 | 2.573879409494404 | -1.51926 | -23.9019 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 565 | 2.6548680239398634 | -1.60398 | -25.2366 | 7 | 15 | 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
-23.736kcal/mol
Ligand efficiency (LE)
-1.4835kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.292
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
16HA
Physicochemical properties
Molecular weight
281.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.43
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.10kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
36.91kcal/mol
Minimised FF energy
19.80kcal/mol
SASA & burial
✓ computed
SASA (unbound)
464.1Ų
Total solvent-accessible surface area of free ligand
BSA total
395.9Ų
Buried surface area upon binding
BSA apolar
337.8Ų
Hydrophobic contacts buried
BSA polar
58.1Ų
Polar contacts buried
Fraction buried
85.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2129.2Ų
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
694.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)