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 but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
18.5 kcal/mol
Protein clashes
9
Internal clashes
10
Native overlap
contact recall 0.74, Jaccard 0.58, H-bond role recall 0.20
Reason: 9 protein-contact clashes, 10 internal clashes
9 protein-contact clashes
10 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.121 kcal/mol/HA)
✓ Good fit quality (FQ -10.46)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (99% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ Moderate strain (18.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-30.258
kcal/mol
LE
-1.121
kcal/mol/HA
Fit Quality
-10.46
FQ (Leeson)
HAC
27
heavy atoms
MW
401
Da
LogP
3.74
cLogP
Interaction summary
HB 9
HY 24
PI 4
CLASH 10
Interaction summary
HB 9
HY 24
PI 4
CLASH 10
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 | 3.939 | Score | -30.258 |
|---|---|---|---|
| Inter norm | -1.126 | Intra norm | 0.006 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 9 |
| Artifact reason | geometry warning; 7 clashes; 2 protein clashes; 1 cofactor-context clash | ||
| Residues |
ARG14
ASN175
ASP161
CYS168
GLN166
GLY205
LEU208
LEU209
MET163
NAP301
PHE171
PHE97
PRO167
PRO210
SER95
TRP221
TYR174
VAL164
VAL206
| ||
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 | 14 | Native recall | 0.74 |
| Jaccard | 0.58 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 569 | 0.36532912233574083 | -1.30221 | -32.7212 | 7 | 19 | 14 | 0.74 | 0.20 | - | no | Open |
| 569 | 2.3737859879803827 | -0.913048 | -17.8893 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 589 | 2.791741137083932 | -1.08787 | -23.2147 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 599 | 3.8312358695408832 | -0.914807 | -24.99 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 562 | 3.9390179097197437 | -1.12619 | -30.2577 | 9 | 19 | 14 | 0.74 | 0.20 | - | no | Current |
| 598 | 4.131557866139451 | -0.953971 | -23.907 | 11 | 15 | 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
-30.258kcal/mol
Ligand efficiency (LE)
-1.1207kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.455
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
400.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.74
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-54.57kcal/mol
Minimised FF energy
-73.05kcal/mol
SASA & burial
✓ computed
SASA (unbound)
603.8Ų
Total solvent-accessible surface area of free ligand
BSA total
598.7Ų
Buried surface area upon binding
BSA apolar
445.0Ų
Hydrophobic contacts buried
BSA polar
153.7Ų
Polar contacts buried
Fraction buried
99.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
74.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1580.4Ų
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
921.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)