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 (-0.667 kcal/mol/HA)
✓ Good fit quality (FQ -6.56)
✗ High strain energy (19.9 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-21.343
kcal/mol
LE
-0.667
kcal/mol/HA
Fit Quality
-6.56
FQ (Leeson)
HAC
32
heavy atoms
MW
477
Da
LogP
5.03
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 19.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 24
π–π 2
Clashes 7
Severe clashes 0
| Final rank | 4.570105105839405 | Score | -21.3428 |
|---|---|---|---|
| Inter norm | -0.625261 | Intra norm | -0.0417022 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 2 |
| Artifact reason | geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 20.1 | ||
| Residues | A:ASN65;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: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 | 13 | Native recall | 0.62 |
| Jaccard | 0.57 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 686 | 4.213267745548484 | -0.802746 | -25.7539 | 0 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 700 | 4.220010643766157 | -0.832652 | -28.5179 | 2 | 20 | 19 | 0.90 | 0.20 | - | no | Open |
| 682 | 4.570105105839405 | -0.625261 | -21.3428 | 2 | 15 | 13 | 0.62 | 0.20 | - | no | Current |
| 684 | 5.0874575879674655 | -0.818542 | -25.5255 | 2 | 21 | 19 | 0.90 | 0.20 | - | no | Open |
| 702 | 6.237814060192159 | -0.818133 | -18.9343 | 3 | 18 | 18 | 0.86 | 0.20 | - | no | Open |
| 704 | 6.492055677533312 | -0.814606 | -26.1757 | 4 | 21 | 19 | 0.90 | 0.00 | - | no | Open |
| 683 | 54.257864021424815 | -0.65648 | -23.8839 | 1 | 17 | 16 | 0.76 | 0.20 | - | yes | Open |
| 698 | 54.845749901123966 | -0.745182 | -23.6958 | 2 | 20 | 19 | 0.90 | 0.20 | - | yes | Open |
| 688 | 55.49278811701789 | -0.800433 | -24.8696 | 1 | 19 | 17 | 0.81 | 0.20 | - | yes | Open |
| 693 | 56.41654722764329 | -0.633508 | -14.5988 | 2 | 13 | 12 | 0.57 | 0.00 | - | yes | Open |
| 696 | 56.880054504002274 | -0.705585 | -19.6321 | 1 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 697 | 57.151250079463736 | -0.80801 | -22.4749 | 2 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 694 | 57.15309101774906 | -0.839171 | -29.6744 | 5 | 19 | 17 | 0.81 | 0.20 | - | yes | Open |
| 690 | 57.242661857823634 | -0.666712 | -14.1732 | 2 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 685 | 57.746874096747156 | -0.746492 | -24.1771 | 2 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 692 | 58.10140529217655 | -0.756074 | -23.3523 | 2 | 21 | 19 | 0.90 | 0.20 | - | yes | Open |
| 691 | 58.14232666846858 | -0.69608 | -18.0573 | 2 | 16 | 13 | 0.62 | 0.00 | - | yes | Open |
| 699 | 58.83392169415286 | -0.752237 | -23.925 | 3 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 681 | 59.12171868342816 | -0.77085 | -25.1165 | 2 | 14 | 11 | 0.52 | 0.00 | - | yes | Open |
| 687 | 59.467111024549816 | -0.686365 | -18.4284 | 2 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 701 | 60.57259410637262 | -0.713888 | -21.5699 | 2 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 689 | 61.35090917829254 | -0.731009 | -22.7288 | 2 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 703 | 61.89591576324208 | -0.675811 | -22.8023 | 2 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 695 | 62.47334985863181 | -0.705648 | -21.8198 | 2 | 20 | 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
-21.343kcal/mol
Ligand efficiency (LE)
-0.6670kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.559
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
477.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.03
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
90.25kcal/mol
Minimised FF energy
70.35kcal/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.