Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject
No SASA yet
Likely artefact or unreliable pose
Binding strong
Geometry high
Native strong
SASA missing
Strain ΔE
21.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.57, Jaccard 0.48, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.499 kcal/mol/HA)
✓ Good fit quality (FQ -5.07)
✗ High strain energy (21.8 kcal/mol)
✗ No H-bonds detected
✗ Geometry warnings
✗ Protein-contact clashes (6)
✗ Many internal clashes (19)
ℹ SASA not computed
Score
-17.956
kcal/mol
LE
-0.499
kcal/mol/HA
Fit Quality
-5.07
FQ (Leeson)
HAC
36
heavy atoms
MW
479
Da
LogP
5.41
cLogP
Interaction summary
HB 0
HY 24
PI 3
CLASH 1
Interaction summary
HB 0
HY 24
PI 3
CLASH 1
| Final rank | 5.818 | Score | -17.956 |
|---|---|---|---|
| Inter norm | -0.580 | Intra norm | 0.082 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 0 |
| Artifact reason | geometry warning; 19 clashes; 6 protein contact clashes; high strain Δ 21.8 | ||
| Residues |
ALA10
ARG29
ASN65
ASP22
GLU31
ILE8
LEU23
LEU28
NAP201
PHE32
PHE35
PRO27
TRP25
TYR122
VAL116
VAL9
| ||
Protein summary
200 residues
| Protein target | T02 | Atoms | 3128 |
|---|---|---|---|
| Residues | 200 | Chains | 2 |
| Residue summary | LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91 | ||
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:NAP201
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 5SD8 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA10
ASN65
ASP22
GLN36
GLU31
GLY117
GLY21
ILE61
ILE8
LEU23
LEU68
NAP201
PHE32
PHE35
PRO62
SER60
THR137
THR57
TYR122
VAL116
VAL9
| ||
| Current overlap | 12 | Native recall | 0.57 |
| Jaccard | 0.48 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
HB · H-bonds
No hb · h-bonds detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1199 | 4.913390639283864 | -0.754139 | -21.3976 | 1 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 1197 | 5.817526895790414 | -0.580328 | -17.9562 | 0 | 16 | 12 | 0.57 | 0.00 | - | no | Current |
| 1194 | 6.125111011275052 | -0.549921 | -17.4997 | 0 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 1196 | 56.35976740672779 | -0.530143 | -16.1184 | 2 | 13 | 10 | 0.48 | 0.20 | - | yes | Open |
| 1193 | 56.423873167216094 | -0.628252 | -19.1871 | 2 | 18 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1198 | 56.8444921329197 | -0.581682 | -17.0284 | 1 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1195 | 56.87153857380144 | -0.674732 | -20.9995 | 1 | 21 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1200 | 57.148046836333215 | -0.749 | -18.5668 | 1 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-17.956kcal/mol
Ligand efficiency (LE)
-0.4988kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.070
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
478.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.41
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
79.45kcal/mol
Minimised FF energy
57.67kcal/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.