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 high
Native strong
SASA done
Strain ΔE
8.1 kcal/mol
Protein clashes
2
Internal clashes
1
Native overlap
contact recall 0.68, Jaccard 0.68, H-bond role recall 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.522 kcal/mol/HA)
✓ Good fit quality (FQ -12.98)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (93% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ Moderate strain (8.1 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (2)
✗ Many internal clashes (10)
Score
-31.959
kcal/mol
LE
-1.522
kcal/mol/HA
Fit Quality
-12.98
FQ (Leeson)
HAC
21
heavy atoms
MW
282
Da
LogP
3.10
cLogP
Interaction summary
HB 6
HY 24
PI 4
CLASH 1
Interaction summary
HB 6
HY 24
PI 4
CLASH 1
| Final rank | -0.065 | Score | -31.959 |
|---|---|---|---|
| Inter norm | -1.555 | Intra norm | 0.033 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 6 |
| Artifact reason | geometry warning; 10 clashes; 2 protein contact clashes; 1 severe cofactor-context clash | ||
| Residues |
ARG14
ASP161
CYS168
LEU208
LEU209
MET213
NAP301
PHE171
PHE97
PRO210
SER95
TRP221
TYR174
| ||
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 | 13 | Native recall | 0.68 |
| Jaccard | 0.68 | 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 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 533 | -0.06524424427108325 | -1.55505 | -31.9595 | 6 | 13 | 13 | 0.68 | 0.40 | - | no | Current |
| 540 | -0.025264075640286526 | -1.51382 | -31.1756 | 6 | 13 | 13 | 0.68 | 0.40 | - | no | Open |
| 537 | 1.6309753588738682 | -1.48611 | -29.8537 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 549 | 2.4266051151918893 | -1.33119 | -26.4185 | 9 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 540 | 2.629543924663466 | -1.35684 | -25.8227 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 543 | 3.200425631249579 | -1.06948 | -19.7886 | 5 | 12 | 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
-31.959kcal/mol
Ligand efficiency (LE)
-1.5219kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.981
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
282.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.10
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
8.12kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
59.49kcal/mol
Minimised FF energy
51.37kcal/mol
SASA & burial
✓ computed
SASA (unbound)
486.9Ų
Total solvent-accessible surface area of free ligand
BSA total
452.8Ų
Buried surface area upon binding
BSA apolar
359.5Ų
Hydrophobic contacts buried
BSA polar
93.3Ų
Polar contacts buried
Fraction buried
93.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
79.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1527.0Ų
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
914.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)