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.
✓ Good LE (-0.347 kcal/mol/HA)
✓ Good fit quality (FQ -3.89)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (44.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-19.080
kcal/mol
LE
-0.347
kcal/mol/HA
Fit Quality
-3.89
FQ (Leeson)
HAC
55
heavy atoms
MW
779
Da
LogP
-0.29
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: good
Geometry reliability: low
Reason: geometry warning, clashes, strain 44.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 1
Clashes 17
Severe clashes 2
| Final rank | 60.602689929730204 | Score | -19.0796 |
|---|---|---|---|
| Inter norm | -0.454204 | Intra norm | 0.107303 |
| Top1000 | no | Excluded | yes |
| Contacts | 22 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 18 clashes; 2 protein clashes | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;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 | 0.72 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 406 | 9.595570322317277 | -0.396819 | -1.06449 | 6 | 22 | 17 | 0.81 | 0.40 | - | no | Open |
| 393 | 10.176774376619958 | -0.372817 | -15.6553 | 3 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 404 | 11.60415781455772 | -0.36187 | 2.38922 | 4 | 20 | 16 | 0.76 | 0.00 | - | no | Open |
| 403 | 58.765224423957946 | -0.399571 | -13.8098 | 6 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 397 | 59.56321298220939 | -0.312266 | 14.3314 | 4 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 392 | 59.58195012994396 | -0.397068 | -18.1898 | 3 | 20 | 13 | 0.62 | 0.20 | - | yes | Open |
| 394 | 59.786931166605754 | -0.440748 | -7.47429 | 3 | 19 | 13 | 0.62 | 0.20 | - | yes | Open |
| 409 | 59.811727231759725 | -0.31031 | -0.00767153 | 4 | 14 | 11 | 0.52 | 0.20 | - | yes | Open |
| 408 | 60.20708403632308 | -0.345092 | -5.0203 | 3 | 18 | 12 | 0.57 | 0.20 | - | yes | Open |
| 391 | 60.602689929730204 | -0.454204 | -19.0796 | 5 | 22 | 18 | 0.86 | 0.40 | - | yes | Current |
| 402 | 61.24582271504491 | -0.345695 | -14.3611 | 3 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 407 | 62.24351631809133 | -0.380327 | -16.3559 | 5 | 19 | 15 | 0.71 | 0.40 | - | yes | Open |
| 398 | 62.3570225914666 | -0.344404 | -14.0209 | 5 | 17 | 14 | 0.67 | 0.20 | - | yes | Open |
| 405 | 62.63121080189055 | -0.408822 | -16.9784 | 6 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 401 | 62.77680683571304 | -0.330756 | -8.83939 | 4 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 399 | 62.79101821932695 | -0.319658 | -5.55362 | 7 | 18 | 15 | 0.71 | 0.20 | - | yes | Open |
| 411 | 63.238937405050066 | -0.358842 | 2.09549 | 10 | 21 | 17 | 0.81 | 0.20 | - | yes | Open |
| 400 | 63.985194787302675 | -0.439436 | -18.6715 | 7 | 22 | 16 | 0.76 | 0.40 | - | yes | Open |
| 410 | 68.66217328059764 | -0.34096 | 0.840324 | 5 | 15 | 12 | 0.57 | 0.40 | - | yes | Open |
| 395 | 69.26328514968043 | -0.376439 | -5.63133 | 6 | 22 | 17 | 0.81 | 0.20 | - | yes | Open |
| 396 | 70.03130043465748 | -0.369881 | -11.2076 | 3 | 24 | 18 | 0.86 | 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
-19.080kcal/mol
Ligand efficiency (LE)
-0.3469kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.886
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
55HA
Physicochemical properties
Molecular weight
778.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.29
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
44.44kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
108.86kcal/mol
Minimised FF energy
64.42kcal/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.