Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
3D complex viewer
Viewer legend
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
63.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.86, Jaccard 0.78, H-bond role recall 0.40
Reason: strain 63.8 kcal/mol
strain ΔE 63.8 kcal/mol
2 protein-contact clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.590 kcal/mol/HA)
✓ Good fit quality (FQ -5.91)
✗ Extreme strain energy (63.8 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
✗ Excluded by docking heuristics
ℹ SASA not computed
Score
-20.065
kcal/mol
LE
-0.590
kcal/mol/HA
Fit Quality
-5.91
FQ (Leeson)
HAC
34
heavy atoms
MW
481
Da
LogP
4.53
cLogP
Interaction summary
HB 2
HY 24
PI 2
CLASH 2
Interaction summary
HB 2
HY 24
PI 2
CLASH 2
| Final rank | 11.009 | Score | -20.065 |
|---|---|---|---|
| Inter norm | -0.669 | Intra norm | 0.079 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 62.4 | ||
| Residues |
ALA10
ASN65
ASP22
GLY117
GLY21
ILE61
ILE8
LEU23
LEU28
LEU68
NAP201
PHE32
PHE35
PRO27
PRO62
SER60
THR57
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 | 18 | Native recall | 0.86 |
| Jaccard | 0.78 | RMSD | - |
| HB strict | 2 | Strict recall | 0.40 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3178 | 8.561225452286191 | -0.597946 | -15.6921 | 4 | 19 | 17 | 0.81 | 0.40 | - | no | Open |
| 3181 | 9.178150742018827 | -0.6968 | -22.311 | 2 | 20 | 19 | 0.90 | 0.40 | - | no | Open |
| 3176 | 9.273427524404912 | -0.730579 | -13.7786 | 3 | 21 | 18 | 0.86 | 0.20 | - | no | Open |
| 2208 | 9.332053475094035 | -0.736386 | -19.1927 | 0 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2890 | 9.351777890041042 | -0.684534 | -18.706 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2884 | 9.695369144262646 | -0.55047 | -14.5265 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2330 | 10.075589793746309 | -0.816482 | -25.0979 | 11 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2171 | 10.34880812517319 | -0.939239 | -28.1464 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2174 | 10.544682831572473 | -0.77176 | -22.7559 | 6 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2326 | 9.179645142698693 | -0.663474 | -17.5578 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2325 | 10.22054777738333 | -0.717665 | -21.9072 | 11 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2329 | 10.580682134405247 | -0.739363 | -24.0846 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2207 | 10.594814460347544 | -0.556055 | -6.93792 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2328 | 10.648916877177417 | -0.637867 | -17.8702 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2887 | 10.712734239227101 | -0.636859 | -18.0653 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2210 | 10.97681039861124 | -0.851627 | -19.6831 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3177 | 11.008975613395442 | -0.668741 | -20.0653 | 2 | 20 | 18 | 0.86 | 0.40 | - | yes | Current |
| 2331 | 11.017205893859852 | -0.765682 | -21.5174 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2173 | 11.038656642582188 | -0.789011 | -28.5754 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3183 | 11.16436584579619 | -0.646548 | -16.6086 | 3 | 18 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2206 | 11.203053045338944 | -0.735342 | -14.6301 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2211 | 11.59640554655577 | -0.746348 | -22.7449 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2175 | 11.611438314020434 | -0.778434 | -17.8094 | 13 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3182 | 11.635782916121967 | -0.704824 | -20.8652 | 3 | 19 | 18 | 0.86 | 0.20 | - | yes | Open |
| 3184 | 11.675325310296653 | -0.602876 | -11.5392 | 3 | 18 | 14 | 0.67 | 0.40 | - | yes | Open |
| 2169 | 11.796479552715045 | -0.78653 | -16.841 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2168 | 11.805667118246944 | -0.923673 | -25.9456 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2332 | 11.806130018933356 | -0.711398 | -19.8184 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2888 | 11.866923259069576 | -0.727557 | -22.9649 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2327 | 11.88393810217282 | -0.75158 | -20.667 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2881 | 11.985767806692772 | -0.688236 | -20.3951 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2170 | 12.024862324890075 | -0.847577 | -27.4326 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2883 | 12.448929720311018 | -0.63381 | -20.5646 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2886 | 12.883497375178285 | -0.722445 | -21.2426 | 11 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2212 | 12.961329528483635 | -0.749899 | -18.6328 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2882 | 13.1402612192278 | -0.595169 | -7.89714 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2885 | 13.202474894798751 | -0.68163 | -22.734 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2889 | 13.228627783853733 | -0.760975 | -21.4321 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3180 | 13.337831595790384 | -0.705517 | -17.5048 | 6 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2172 | 13.641360761219438 | -0.910092 | -28.0326 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3179 | 13.78453648987174 | -0.780503 | -24.7605 | 3 | 18 | 13 | 0.62 | 0.20 | - | yes | Open |
| 3175 | 14.759476767944397 | -0.678912 | -19.8678 | 3 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2209 | 15.542191551637483 | -0.691434 | -20.8054 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2205 | 16.369266440136705 | -0.589797 | -8.40918 | 6 | 18 | 0 | 0.00 | 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
-20.065kcal/mol
Ligand efficiency (LE)
-0.5902kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.905
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
480.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.53
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
63.76kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
115.94kcal/mol
Minimised FF energy
52.19kcal/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.