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 (-0.917 kcal/mol/HA)
✓ Good fit quality (FQ -8.85)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (61.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-27.508
kcal/mol
LE
-0.917
kcal/mol/HA
Fit Quality
-8.85
FQ (Leeson)
HAC
30
heavy atoms
MW
449
Da
LogP
2.53
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 61.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 18
π–π 1
Clashes 5
Severe clashes 0
| Final rank | 6.766299943630422 | Score | -27.5078 |
|---|---|---|---|
| Inter norm | -0.843984 | Intra norm | -0.0729425 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 6 |
| Artifact reason | geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 71.1 | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PHE59;A:PRO62;A:SER60;A:THR57;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.73 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 963 | 5.806087183887655 | -1.13622 | -30.3874 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2216 | 6.766299943630422 | -0.843984 | -27.5078 | 6 | 17 | 16 | 0.76 | 0.20 | - | no | Current |
| 976 | 8.2461418839704 | -0.780105 | -22.088 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 975 | 8.502020153798755 | -0.777878 | -22.9572 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2305 | 9.163447690934749 | -0.885682 | -27.6876 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2217 | 8.534358284311434 | -0.735563 | -20.7033 | 5 | 15 | 11 | 0.52 | 0.20 | - | yes | Open |
| 2304 | 9.951702061617464 | -0.790148 | -26.9345 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2303 | 11.200420900316685 | -0.919501 | -27.1237 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 962 | 12.10447535989784 | -1.022 | -26.3377 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2306 | 12.463776176085847 | -0.825808 | -22.8459 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 972 | 15.73848831987706 | -0.623792 | -20.0817 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 974 | 16.10560420492752 | -0.871094 | -20.4231 | 9 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 971 | 16.26580527351604 | -0.839677 | -19.7185 | 8 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 973 | 18.896528610652158 | -0.623324 | -18.8069 | 4 | 18 | 0 | 0.00 | 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
-27.508kcal/mol
Ligand efficiency (LE)
-0.9169kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.845
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
448.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.53
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
61.25kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
61.49kcal/mol
Minimised FF energy
0.24kcal/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.