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
10.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.79, Jaccard 0.75, H-bond role recall 0.40
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.601 kcal/mol/HA)
✓ Good fit quality (FQ -13.66)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (97% SASA buried)
✓ Lipophilic contacts well-matched (67%)
✗ Moderate strain (10.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (5)
Score
-33.629
kcal/mol
LE
-1.601
kcal/mol/HA
Fit Quality
-13.66
FQ (Leeson)
HAC
21
heavy atoms
MW
304
Da
LogP
3.44
cLogP
Interaction summary
HB 8
HY 18
PI 2
CLASH 1
Interaction summary
HB 8
HY 18
PI 2
CLASH 1
| Final rank | -0.848 | Score | -33.629 |
|---|---|---|---|
| Inter norm | -1.595 | Intra norm | -0.006 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 8 |
| Artifact reason | geometry warning; 5 clashes; 1 protein contact clash; 1 severe cofactor-context clash | ||
| Residues |
ARG14
ASP161
CYS168
GLY205
LEU208
LEU209
MET163
MET213
NAP301
PHE97
PRO210
SER207
SER95
TRP221
TYR174
VAL206
| ||
Protein summary
275 residues
| Protein target | T07 | Atoms | 3932 |
|---|---|---|---|
| Residues | 275 | Chains | 3 |
| 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
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 | 15 | Native recall | 0.79 |
| Jaccard | 0.75 | RMSD | - |
| HB strict | 3 | Strict recall | 0.50 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 516 | -0.8478034947589508 | -1.595 | -33.6292 | 8 | 16 | 15 | 0.79 | 0.40 | - | no | Current |
| 553 | 2.1196117371534333 | -1.19318 | -21.6634 | 8 | 17 | 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
-33.629kcal/mol
Ligand efficiency (LE)
-1.6014kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-13.659
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
303.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.44
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.80kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
42.83kcal/mol
Minimised FF energy
32.03kcal/mol
SASA & burial
✓ computed
SASA (unbound)
488.5Ų
Total solvent-accessible surface area of free ligand
BSA total
475.8Ų
Buried surface area upon binding
BSA apolar
317.2Ų
Hydrophobic contacts buried
BSA polar
158.6Ų
Polar contacts buried
Fraction buried
97.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
66.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1458.4Ų
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
917.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)