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
17.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.63, Jaccard 0.52, H-bond role recall 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.382 kcal/mol/HA)
✓ Good fit quality (FQ -12.20)
✓ Good H-bonds (3 bonds)
✓ Deep burial (99% SASA buried)
✓ Lipophilic contacts well-matched (87%)
✗ Moderate strain (17.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-31.795
kcal/mol
LE
-1.382
kcal/mol/HA
Fit Quality
-12.20
FQ (Leeson)
HAC
23
heavy atoms
MW
325
Da
LogP
3.79
cLogP
Interaction summary
HB 3
HY 24
PI 3
CLASH 2
Interaction summary
HB 3
HY 24
PI 3
CLASH 2
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 | 1.409 | Score | -31.795 |
|---|---|---|---|
| Inter norm | -1.472 | Intra norm | 0.089 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 3 |
| Artifact reason | geometry warning; 9 clashes; 1 protein clash | ||
| Residues |
ARG14
ASN175
ASP161
CYS168
GLY205
LEU209
MET163
MET213
NAP301
PHE171
PHE97
PRO167
TRP221
TYR174
VAL164
VAL206
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | TbPTR1_cW_6RX6_Ready | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG14
ASP161
CYS168
GLY205
LEU208
LEU209
LYS178
MET213
NAP301
PHE171
PHE97
PRO210
PRO99
SER207
SER95
TRP221
TYR174
TYR98
VAL206
| ||
| Current overlap | 12 | Native recall | 0.63 |
| Jaccard | 0.52 | RMSD | - |
| HB strict | 2 | Strict recall | 0.33 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.40 |
Protein summary
258 residues
| Protein target | T08 | Atoms | 3881 |
|---|---|---|---|
| Residues | 258 | Chains | 2 |
| Residue summary | LEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103 | ||
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:NAP301
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 500 | 1.4087686894238414 | -1.47159 | -31.7952 | 3 | 16 | 12 | 0.63 | 0.40 | - | no | Current |
| 546 | 1.7219517801779 | -1.0885 | -20.9968 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 558 | 1.8745437675007364 | -1.06571 | -25.1383 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 478 | 2.232744146773322 | -1.53319 | -32.7175 | 3 | 17 | 13 | 0.68 | 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
-31.795kcal/mol
Ligand efficiency (LE)
-1.3824kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.201
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
325.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.79
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.19kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
12.66kcal/mol
Minimised FF energy
-4.53kcal/mol
SASA & burial
✓ computed
SASA (unbound)
593.4Ų
Total solvent-accessible surface area of free ligand
BSA total
585.6Ų
Buried surface area upon binding
BSA apolar
510.5Ų
Hydrophobic contacts buried
BSA polar
75.1Ų
Polar contacts buried
Fraction buried
98.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
87.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1654.4Ų
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
2051.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
915.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)