Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
py3Dmol interaction viewer
Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.655 kcal/mol/HA)
✓ Good fit quality (FQ -6.70)
✗ Very high strain energy (50.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-24.223
kcal/mol
LE
-0.655
kcal/mol/HA
Fit Quality
-6.70
FQ (Leeson)
HAC
37
heavy atoms
MW
504
Da
LogP
1.03
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 50.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 3
Clashes 10
Severe clashes 3
| Final rank | 59.15327074137235 | Score | -24.223 |
|---|---|---|---|
| Inter norm | -0.645447 | Intra norm | -0.00922936 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 15 clashes; 3 protein clashes | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A: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 | ||
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 | H-bonds | 5 |
| IFP residues | A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9 | ||
| Current overlap | 18 | Native recall | 0.86 |
| Jaccard | 0.82 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
Hydrophobic contacts
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1449 | 5.4620918880976195 | -0.623823 | -23.5117 | 1 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 1460 | 6.610860885465594 | -0.760049 | -25.5294 | 1 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1445 | 7.062123151104153 | -0.604977 | -20.2009 | 1 | 16 | 15 | 0.71 | 0.00 | - | no | Open |
| 1466 | 7.113804897035451 | -0.509947 | -15.4093 | 2 | 17 | 17 | 0.81 | 0.20 | - | no | Open |
| 1468 | 7.244603149101922 | -0.619273 | -20.3019 | 0 | 20 | 17 | 0.81 | 0.00 | - | no | Open |
| 1461 | 7.691862662204612 | -0.537646 | -18.9055 | 0 | 17 | 16 | 0.76 | 0.00 | - | no | Open |
| 1458 | 6.475692458405093 | -0.63158 | -24.2462 | 0 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1459 | 6.902909039767095 | -0.541916 | -18.5524 | 1 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1455 | 6.9034122649610845 | -0.635827 | -23.7225 | 1 | 16 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1446 | 7.368191349162657 | -0.635232 | -25.594 | 1 | 16 | 14 | 0.67 | 0.20 | - | yes | Open |
| 1454 | 9.183244447414152 | -0.699138 | -24.328 | 1 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1456 | 9.301240773654545 | -0.660376 | -23.322 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1465 | 55.83413703108879 | -0.540924 | -20.0696 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1463 | 56.01398015454792 | -0.65425 | -23.0954 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1452 | 56.51351962153384 | -0.613764 | -19.1709 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1467 | 56.55054944079977 | -0.628938 | -22.6434 | 1 | 19 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1451 | 56.64722763376945 | -0.630071 | -23.3388 | 0 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1457 | 56.80852804167275 | -0.52572 | -17.7019 | 0 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1464 | 57.062523107218794 | -0.587266 | -18.0731 | 1 | 19 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1448 | 57.35272667350562 | -0.574351 | -21.2847 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1450 | 59.15327074137235 | -0.645447 | -24.223 | 1 | 19 | 18 | 0.86 | 0.00 | - | yes | Current |
| 1447 | 59.510971217281785 | -0.703921 | -26.8565 | 1 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1453 | 60.37234404856696 | -0.549425 | -17.9098 | 1 | 18 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1462 | 60.54262331652632 | -0.535558 | -10.1548 | 1 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-24.223kcal/mol
Ligand efficiency (LE)
-0.6547kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.703
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
503.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.03
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
50.85kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
306.31kcal/mol
Minimised FF energy
255.45kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.