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
17.6 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.71, Jaccard 0.67, H-bond role recall 0.45
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 (-1.107 kcal/mol/HA)
✓ Good fit quality (FQ -9.07)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (77% SASA buried)
✓ Lipophilic contacts well-matched (73%)
✗ Moderate strain (17.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-21.033
kcal/mol
LE
-1.107
kcal/mol/HA
Fit Quality
-9.07
FQ (Leeson)
HAC
19
heavy atoms
MW
254
Da
LogP
2.41
cLogP
Interaction summary
HB 7
HY 1
PI 3
CLASH 5
Interaction summary
HB 7
HY 1
PI 3
CLASH 5
| Final rank | 3.184 | Score | -21.033 |
|---|---|---|---|
| Inter norm | -1.270 | Intra norm | 0.163 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 7 |
| Artifact reason | geometry warning; 9 clashes; 2 protein clashes | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
HIS105
HIS14
HIS141
SER46
TYR49
| ||
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 | 12 | Native recall | 0.71 |
| Jaccard | 0.67 | RMSD | - |
| HB strict | 5 | Strict recall | 0.38 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 599 | 1.774607054232465 | -1.34971 | -23.3525 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 626 | 2.9890510231618737 | -1.2951 | -22.6337 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 609 | 3.0159037591829456 | -1.44252 | -25.0979 | 8 | 12 | 4 | 0.24 | 0.09 | - | no | Open |
| 624 | 3.0872971814603587 | -1.32537 | -23.3887 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 618 | 3.1835171244642915 | -1.27025 | -21.0326 | 7 | 13 | 12 | 0.71 | 0.45 | - | no | Current |
| 600 | 3.7608836455983226 | -1.51756 | -26.9668 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 620 | 3.8864306304714464 | -1.45494 | -23.8158 | 7 | 16 | 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
-21.033kcal/mol
Ligand efficiency (LE)
-1.1070kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.074
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
254.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.41
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
27.57kcal/mol
Minimised FF energy
9.95kcal/mol
SASA & burial
✓ computed
SASA (unbound)
466.3Ų
Total solvent-accessible surface area of free ligand
BSA total
358.7Ų
Buried surface area upon binding
BSA apolar
261.8Ų
Hydrophobic contacts buried
BSA polar
97.0Ų
Polar contacts buried
Fraction buried
76.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
73.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2117.6Ų
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
651.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)