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 (-0.682 kcal/mol/HA)
✓ Good fit quality (FQ -6.64)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (24.5 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.142
kcal/mol
LE
-0.682
kcal/mol/HA
Fit Quality
-6.64
FQ (Leeson)
HAC
31
heavy atoms
MW
451
Da
LogP
5.21
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 24.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 3
Clashes 19
Severe clashes 4
| Final rank | 61.642307834842384 | Score | -21.1421 |
|---|---|---|---|
| Inter norm | -0.752327 | Intra norm | 0.0372044 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 8 clashes; 4 protein clashes | ||
| Residues | A:ARG71;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:LEU23;A:LEU68;A:LYS64;A:LYS69;A:NAP201;A:PHE32;A:PHE35;A:PRO67;A:THR57;A:VAL116 | ||
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 | 0.44 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3047 | 2.730862510858117 | -0.736006 | -17.6421 | 2 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 3050 | 3.179477469566528 | -0.844829 | -24.9452 | 2 | 18 | 18 | 0.86 | 0.20 | - | no | Open |
| 3054 | 3.265474802418156 | -0.83604 | -26.1944 | 1 | 19 | 19 | 0.90 | 0.20 | - | no | Open |
| 2565 | 3.2716258756460252 | -0.608214 | -16.4879 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2418 | 3.985946831720438 | -0.470961 | -10.7808 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2424 | 3.9902381651132144 | -0.600255 | -14.0977 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1858 | 4.332535082093364 | -0.993488 | -27.44 | 6 | 23 | 0 | 0.00 | 0.00 | - | no | Open |
| 2422 | 4.346379894002574 | -0.589174 | -16.065 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2420 | 4.390083341574752 | -0.57714 | -14.2595 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2569 | 4.392144422142596 | -0.473519 | -13.1448 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3049 | 4.469402145387232 | -0.705912 | -19.1958 | 0 | 16 | 11 | 0.52 | 0.00 | - | no | Open |
| 3052 | 4.475113336613946 | -0.783611 | -29.0502 | 1 | 15 | 14 | 0.67 | 0.20 | - | no | Open |
| 2566 | 5.200883903642231 | -0.466759 | -13.7417 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 3048 | 55.32379096600868 | -0.833971 | -28.2997 | 4 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 2571 | 5.520136595269167 | -0.602753 | -15.526 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2567 | 5.719145361785651 | -0.512023 | -10.735 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2425 | 6.107566804440642 | -0.624481 | -19.7534 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2419 | 6.806695443689739 | -0.713987 | -23.7369 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2570 | 6.867023175289818 | -0.611615 | -20.4989 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3051 | 7.126050557792927 | -0.730914 | -21.7923 | 2 | 19 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1859 | 8.48215111784726 | -0.919133 | -27.958 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1860 | 9.119767290212895 | -1.00209 | -25.1421 | 7 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2568 | 55.96950193415695 | -0.607116 | -14.5068 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2423 | 56.16672254852976 | -0.699476 | -20.5343 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2572 | 57.10481472128481 | -0.522144 | -16.3326 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2421 | 57.60332909766393 | -0.617287 | -19.0481 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1861 | 58.31102820307505 | -0.851231 | -23.3771 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3053 | 61.642307834842384 | -0.752327 | -21.1421 | 4 | 15 | 11 | 0.52 | 0.20 | - | yes | Current |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.142kcal/mol
Ligand efficiency (LE)
-0.6820kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.644
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
450.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.21
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
24.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
77.24kcal/mol
Minimised FF energy
52.75kcal/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.