Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject
No SASA yet
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA missing
Strain ΔE
62.5 kcal/mol
Protein clashes
0
Internal clashes
1
Native overlap
contact recall 0.74, Jaccard 0.67, H-bond role recall 0.40
Reason: strain 62.5 kcal/mol
strain ΔE 62.5 kcal/mol
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.495 kcal/mol/HA)
✓ Good fit quality (FQ -12.98)
✓ Strong H-bond network (14 bonds)
✗ Extreme strain energy (62.5 kcal/mol)
✗ Geometry warnings
✗ Excluded by docking heuristics
ℹ SASA not computed
Score
-32.894
kcal/mol
LE
-1.495
kcal/mol/HA
Fit Quality
-12.98
FQ (Leeson)
HAC
22
heavy atoms
MW
313
Da
LogP
-1.87
cLogP
Interaction summary
HB 14
HY 15
PI 2
CLASH 1
Interaction summary
HB 14
HY 15
PI 2
CLASH 1
| Final rank | 52.961 | Score | -32.894 |
|---|---|---|---|
| Inter norm | -1.306 | Intra norm | -0.189 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 7 |
| Artifact reason | excluded; geometry warning; 3 clashes; 1 protein clash | ||
| Residues |
ARG14
CYS168
GLY205
LEU208
LEU209
LEU263
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: permissive.
| 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 | 14 | Native recall | 0.74 |
| Jaccard | 0.67 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 3 | HB residue recall | 0.60 |
HB · H-bonds
Mode: permissive. 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 725 | 3.881764876434319 | -1.33785 | -34.4254 | 10 | 15 | 13 | 0.68 | 0.40 | - | no | Open |
| 717 | 4.363881452084701 | -1.45296 | -27.9395 | 7 | 14 | 14 | 0.74 | 0.60 | - | no | Open |
| 721 | 4.744809893168181 | -1.28409 | -31.1737 | 4 | 13 | 13 | 0.68 | 0.40 | - | no | Open |
| 713 | 52.25597153574474 | -1.32351 | -30.8251 | 6 | 12 | 11 | 0.58 | 0.60 | - | no | Open |
| 727 | 52.82554429742053 | -1.37162 | -30.9653 | 5 | 16 | 15 | 0.79 | 0.20 | - | no | Open |
| 722 | 52.901475344989514 | -1.15628 | -30.0541 | 10 | 15 | 14 | 0.74 | 0.40 | - | no | Open |
| 715 | 52.681550447846675 | -1.40997 | -33.9149 | 6 | 12 | 11 | 0.58 | 0.60 | - | yes | Open |
| 724 | 52.96105829878437 | -1.30612 | -32.8938 | 7 | 16 | 14 | 0.74 | 0.40 | - | yes | Current |
| 714 | 53.05253336422005 | -1.24508 | -31.8992 | 6 | 14 | 14 | 0.74 | 0.20 | - | yes | Open |
| 726 | 53.2539328674189 | -1.33035 | -29.904 | 7 | 16 | 14 | 0.74 | 0.40 | - | yes | Open |
| 719 | 54.00588526028555 | -1.36162 | -30.065 | 8 | 14 | 14 | 0.74 | 0.60 | - | yes | Open |
| 718 | 54.33639916166939 | -1.2155 | -30.6199 | 10 | 15 | 15 | 0.79 | 0.40 | - | yes | Open |
| 723 | 54.48952671147026 | -1.37213 | -32.3628 | 9 | 14 | 14 | 0.74 | 0.20 | - | yes | Open |
| 728 | 54.50548997474227 | -1.26343 | -31.9045 | 8 | 16 | 14 | 0.74 | 0.40 | - | yes | Open |
| 716 | 54.90253392845565 | -1.31928 | -32.7137 | 7 | 15 | 14 | 0.74 | 0.20 | - | yes | Open |
| 720 | 55.17790347223977 | -1.36133 | -31.8488 | 9 | 14 | 14 | 0.74 | 0.20 | - | yes | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-32.894kcal/mol
Ligand efficiency (LE)
-1.4952kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.981
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
313.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-1.87
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
62.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
82.32kcal/mol
Minimised FF energy
19.82kcal/mol
SASA & burial
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate SASA burial metrics without blocking the page.