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
Weak
No SASA yet
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA missing
Strain ΔE
32.2 kcal/mol
Protein clashes
2
Internal clashes
3
Native overlap
contact recall 0.76, Jaccard 0.76, H-bond role recall 0.20
Reason: no major geometry red flags detected
2 protein-contact clashes
3 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.635 kcal/mol/HA)
✓ Good fit quality (FQ -6.30)
✗ Very high strain energy (32.2 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (15)
✗ Excluded by docking heuristics
ℹ SASA not computed
Score
-20.955
kcal/mol
LE
-0.635
kcal/mol/HA
Fit Quality
-6.30
FQ (Leeson)
HAC
33
heavy atoms
MW
449
Da
LogP
3.86
cLogP
Interaction summary
HB 1
HY 24
PI 2
CLASH 3
Interaction summary
HB 1
HY 24
PI 2
CLASH 3
| Final rank | 57.041 | Score | -20.955 |
|---|---|---|---|
| Inter norm | -0.602 | Intra norm | -0.033 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 15 clashes; 1 protein clash | ||
| Residues |
ALA10
ASN65
ASP22
GLN36
GLU31
GLY21
ILE61
ILE8
LEU23
LEU68
NAP201
PHE32
PHE35
PRO62
SER60
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 | 16 | Native recall | 0.76 |
| Jaccard | 0.76 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1853 | 6.879912472462179 | -0.538516 | -15.6156 | 0 | 21 | 17 | 0.81 | 0.00 | - | no | Open |
| 1856 | 6.966079925183137 | -0.416864 | -8.85318 | 2 | 12 | 9 | 0.43 | 0.20 | - | yes | Open |
| 1851 | 7.317620812968366 | -0.739452 | -27.0707 | 1 | 20 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1852 | 56.40774924393564 | -0.713215 | -26.1306 | 1 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1850 | 57.04104657906166 | -0.602435 | -20.9553 | 1 | 16 | 16 | 0.76 | 0.20 | - | yes | Current |
| 1855 | 58.09827585771183 | -0.446369 | -18.816 | 0 | 13 | 12 | 0.57 | 0.00 | - | yes | Open |
| 1854 | 58.21299435725582 | -0.624927 | -22.3765 | 1 | 19 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1849 | 59.46059339874619 | -0.483257 | -14.504 | 2 | 20 | 17 | 0.81 | 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
-20.955kcal/mol
Ligand efficiency (LE)
-0.6350kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.300
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
448.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.86
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
59.09kcal/mol
Minimised FF energy
26.88kcal/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.