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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
38.0 kcal/mol
Protein clashes
2
Internal clashes
4
Native overlap
contact recall 0.68, Jaccard 0.62, H-bond role recall 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
4 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.993 kcal/mol/HA)
✓ Good fit quality (FQ -10.02)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (65%)
✗ Very high strain energy (38.0 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-34.752
kcal/mol
LE
-0.993
kcal/mol/HA
Fit Quality
-10.02
FQ (Leeson)
HAC
35
heavy atoms
MW
532
Da
LogP
3.60
cLogP
Interaction summary
HB 9
HY 23
PI 1
CLASH 4
Interaction summary
HB 9
HY 23
PI 1
CLASH 4
| Final rank | 2.631 | Score | -34.752 |
|---|---|---|---|
| Inter norm | -0.972 | Intra norm | -0.021 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 9 |
| Artifact reason | geometry warning; 13 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 37.3 | ||
| Residues |
ALA212
ARG14
CYS168
GLY205
LEU208
LEU209
MET213
NAP301
PHE97
PRO210
SER207
SER95
TRP221
VAL206
VAL211
| ||
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
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 | 13 | Native recall | 0.68 |
| Jaccard | 0.62 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 481 | 1.9814764334454653 | -0.745404 | -27.8173 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 407 | 2.630855530796758 | -0.971801 | -34.7516 | 9 | 15 | 13 | 0.68 | 0.40 | - | no | Current |
| 436 | 2.6890288080080516 | -0.609207 | -21.0021 | 2 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 420 | 2.800838731434333 | -0.767242 | -28.0025 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 378 | 3.1271943614515645 | -0.922081 | -30.6509 | 6 | 16 | 13 | 0.68 | 0.20 | - | no | Open |
| 442 | 3.302201812673812 | -0.782428 | -24.6025 | 4 | 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
-34.752kcal/mol
Ligand efficiency (LE)
-0.9929kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.015
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
532.0Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.60
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
38.02kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
70.69kcal/mol
Minimised FF energy
32.66kcal/mol
SASA & burial
✓ computed
SASA (unbound)
765.7Ų
Total solvent-accessible surface area of free ligand
BSA total
571.0Ų
Buried surface area upon binding
BSA apolar
372.9Ų
Hydrophobic contacts buried
BSA polar
198.1Ų
Polar contacts buried
Fraction buried
74.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
65.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1643.6Ų
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
2051.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
972.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)