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
Reject
No SASA yet
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA missing
Strain ΔE
45.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.81, Jaccard 0.74, H-bond role recall 0.00
Reason: strain 45.3 kcal/mol
strain ΔE 45.3 kcal/mol
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.574 kcal/mol/HA)
✓ Good fit quality (FQ -5.92)
✗ Extreme strain energy (45.3 kcal/mol)
✗ No H-bonds detected
✗ Geometry warnings
✗ Many internal clashes (16)
✗ Excluded by docking heuristics
ℹ SASA not computed
Score
-21.822
kcal/mol
LE
-0.574
kcal/mol/HA
Fit Quality
-5.92
FQ (Leeson)
HAC
38
heavy atoms
MW
508
Da
LogP
3.34
cLogP
Interaction summary
HB 0
HY 24
PI 2
CLASH 3
Interaction summary
HB 0
HY 24
PI 2
CLASH 3
| Final rank | 57.365 | Score | -21.822 |
|---|---|---|---|
| Inter norm | -0.613 | Intra norm | 0.039 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 0 |
| Artifact reason | excluded; geometry warning; 16 clashes; 1 protein clash | ||
| Residues |
ALA10
ASN65
ASP22
GLN36
GLU31
ILE61
ILE8
LEU23
LEU28
LEU68
NAP201
PHE32
PHE35
PRO27
PRO62
SER60
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: strict.
| 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 | 17 | Native recall | 0.81 |
| Jaccard | 0.74 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1660 | 4.581874957349962 | -0.654429 | -26.6531 | 1 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 1649 | 4.947857725008669 | -0.600202 | -20.7314 | 0 | 18 | 14 | 0.67 | 0.00 | - | no | Open |
| 1654 | 5.559117571060745 | -0.690944 | -27.5568 | 0 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 1658 | 5.668215743673403 | -0.69943 | -29.8314 | 1 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 1650 | 6.32568554278218 | -0.694857 | -25.5684 | 0 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 1659 | 7.392370910380457 | -0.598922 | -21.3438 | 0 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1651 | 56.13106183641167 | -0.628706 | -22.7272 | 0 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1656 | 56.4621287027082 | -0.607708 | -22.5309 | 1 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1653 | 56.85630595932812 | -0.64491 | -24.0007 | 0 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1657 | 57.194230719740204 | -0.589975 | -19.1855 | 0 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1652 | 57.364604332219 | -0.61326 | -21.8215 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Current |
| 1655 | 58.72656761208952 | -0.617795 | -19.7101 | 0 | 18 | 15 | 0.71 | 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
-21.822kcal/mol
Ligand efficiency (LE)
-0.5743kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.920
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
507.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.34
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
45.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
209.13kcal/mol
Minimised FF energy
163.85kcal/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.