Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
17.3 kcal/mol
Protein clashes
0
Internal clashes
1
Native overlap
contact recall 0.53, Jaccard 0.50, H-bond role recall 0.40
Reason: no major geometry red flags detected
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.290 kcal/mol/HA)
✓ Good fit quality (FQ -11.20)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (87% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ Moderate strain (17.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-28.370
kcal/mol
LE
-1.290
kcal/mol/HA
Fit Quality
-11.20
FQ (Leeson)
HAC
22
heavy atoms
MW
299
Da
LogP
2.74
cLogP
Interaction summary
HB 10
HY 22
PI 4
CLASH 1
Interaction summary
HB 10
HY 22
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 | -0.534 | Score | -28.370 |
|---|---|---|---|
| Inter norm | -1.482 | Intra norm | 0.192 |
| Top1000 | no | Excluded | no |
| Contacts | 11 | H-bonds | 10 |
| Artifact reason | geometry warning; 7 clashes; 1 protein contact clash; 1 severe cofactor-context clash | ||
| Residues |
ARG14
CYS168
GLU217
LEU208
MET213
NAP301
PHE171
PHE97
SER95
TRP221
TYR174
| ||
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 | 10 | Native recall | 0.53 |
| Jaccard | 0.50 | 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 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 221 | -0.5342035848569257 | -1.48191 | -28.3703 | 10 | 11 | 10 | 0.53 | 0.40 | - | no | Current |
| 210 | 1.589293489537325 | -1.07316 | -17.7732 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 168 | 1.7994056093051762 | -1.25927 | -24.9338 | 12 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 156 | 2.1823482137671677 | -1.33711 | -18.3838 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 244 | 2.632384898312331 | -1.30724 | -22.0766 | 8 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 224 | 3.05553725405528 | -1.31477 | -25.7881 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 214 | 3.1880861317190305 | -1.12817 | -19.3279 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 155 | 4.489595302255546 | -1.27909 | -22.1697 | 11 | 18 | 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
-28.370kcal/mol
Ligand efficiency (LE)
-1.2896kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.196
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
299.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.74
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
44.47kcal/mol
Minimised FF energy
27.19kcal/mol
SASA & burial
✓ computed
SASA (unbound)
533.9Ų
Total solvent-accessible surface area of free ligand
BSA total
462.9Ų
Buried surface area upon binding
BSA apolar
364.0Ų
Hydrophobic contacts buried
BSA polar
99.0Ų
Polar contacts buried
Fraction buried
86.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1529.1Ų
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
953.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)