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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.729 kcal/mol/HA)
✓ Good fit quality (FQ -7.04)
✓ Strong H-bond network (6 bonds)
✗ High strain energy (18.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.883
kcal/mol
LE
-0.729
kcal/mol/HA
Fit Quality
-7.04
FQ (Leeson)
HAC
30
heavy atoms
MW
398
Da
LogP
3.86
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 18.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 21
π–π 2
Clashes 6
Severe clashes 0
| Final rank | 5.050669308478552 | Score | -21.8826 |
|---|---|---|---|
| Inter norm | -0.686348 | Intra norm | -0.0431568 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 6 |
| Artifact reason | geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 20.1 | ||
| Residues | A:ALA10;A:ARG29;A:ASP22;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;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 | 11 | Native recall | 0.52 |
| Jaccard | 0.46 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 1 | Residue recall | 0.20 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2599 | 5.050669308478552 | -0.686348 | -21.8826 | 6 | 14 | 11 | 0.52 | 0.00 | - | no | Current |
| 1704 | 5.273984089809396 | -0.780324 | -26.3523 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3402 | 5.379436801445442 | -0.775798 | -27.8134 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1946 | 5.50978232525334 | -0.756591 | -25.3759 | 10 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 3405 | 5.6734465983659215 | -0.662679 | -21.2099 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1949 | 5.719263583562096 | -0.608277 | -18.1315 | 4 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 3404 | 5.804008731936741 | -0.708852 | -27.4802 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1952 | 5.855455806256482 | -0.738894 | -25.8064 | 8 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1702 | 6.152874181667981 | -0.693764 | -20.218 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2595 | 6.367040460961835 | -0.653587 | -19.7088 | 4 | 17 | 14 | 0.67 | 0.20 | - | no | Open |
| 1089 | 6.644470597158571 | -0.913857 | -28.0721 | 8 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 3401 | 7.298326337560761 | -0.775594 | -21.7699 | 6 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1945 | 5.166241441153906 | -0.737481 | -22.5378 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1700 | 6.49876327522166 | -0.749548 | -21.6002 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1951 | 6.7113261416347525 | -0.627885 | -20.9096 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3403 | 7.0537343268905115 | -0.673203 | -19.9044 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1701 | 7.073525311961983 | -0.711932 | -21.6908 | 5 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1699 | 7.229013515826246 | -0.688994 | -20.6713 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2597 | 7.3772168521783525 | -0.689874 | -21.77 | 1 | 15 | 12 | 0.57 | 0.00 | - | yes | Open |
| 1948 | 7.469888214280909 | -0.624867 | -20.1108 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1950 | 7.753696214252228 | -0.664653 | -25.977 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1086 | 8.179719840868014 | -0.984851 | -29.4542 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1082 | 8.542685580374219 | -0.878835 | -24.3047 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1947 | 9.015538151367187 | -0.749512 | -26.9335 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1703 | 9.234370874725082 | -0.685758 | -21.9559 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1083 | 9.257581898356907 | -1.03381 | -37.5316 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2596 | 9.34643089310925 | -0.85785 | -26.5452 | 3 | 16 | 13 | 0.62 | 0.00 | - | yes | Open |
| 1085 | 9.614572743938284 | -1.02169 | -36.9058 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1087 | 9.925107750641589 | -1.0501 | -37.6676 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1088 | 10.239264876698744 | -0.933791 | -27.6651 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3406 | 12.874868383160983 | -0.788779 | -24.0975 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2594 | 12.896177808752709 | -0.910572 | -21.9565 | 8 | 18 | 16 | 0.76 | 0.80 | - | yes | Open |
| 1084 | 13.167150416467033 | -0.956986 | -27.9721 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2598 | 14.04027140793112 | -0.864469 | -23.6263 | 9 | 19 | 16 | 0.76 | 1.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.883kcal/mol
Ligand efficiency (LE)
-0.7294kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.036
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
398.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.86
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
108.66kcal/mol
Minimised FF energy
89.87kcal/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.