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 (-1.013 kcal/mol/HA)
✓ Good fit quality (FQ -8.80)
✓ Strong H-bond network (8 bonds)
✗ Very high strain energy (65.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.296
kcal/mol
LE
-1.013
kcal/mol/HA
Fit Quality
-8.80
FQ (Leeson)
HAC
22
heavy atoms
MW
313
Da
LogP
-1.87
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 65.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 8
Hydrophobic 17
π–π 1
Clashes 5
Severe clashes 0
| Final rank | 52.200179294313685 | Score | -22.2956 |
|---|---|---|---|
| Inter norm | -0.948242 | Intra norm | -0.0651953 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 5 |
| Artifact reason | geometry warning; 5 clashes; 5 protein contact clashes | ||
| Residues | A:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33 | ||
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33 | ||
| Current overlap | 18 | Native recall | 0.86 |
| Jaccard | 0.86 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.60 |
| H-bond same residue+role | 3 | Role recall | 0.75 |
| H-bond same residue | 3 | Residue recall | 0.75 |
Hydrogen bonds
Mode: permissive. 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 644 | 5.560789032217963 | -0.951949 | -23.1974 | 4 | 20 | 19 | 0.90 | 0.50 | - | no | Open |
| 643 | 5.804658650888118 | -0.907501 | -19.5097 | 2 | 19 | 19 | 0.90 | 0.25 | - | no | Open |
| 648 | 5.846522083739478 | -0.883451 | -24.0331 | 5 | 18 | 18 | 0.86 | 0.50 | - | no | Open |
| 651 | 52.200179294313685 | -0.948242 | -22.2956 | 5 | 18 | 18 | 0.86 | 0.75 | - | no | Current |
| 654 | 52.63145694971708 | -0.827724 | -25.7708 | 5 | 17 | 17 | 0.81 | 0.50 | - | no | Open |
| 639 | 53.139949293421815 | -0.859542 | -18.4826 | 4 | 19 | 17 | 0.81 | 0.50 | - | no | Open |
| 645 | 53.200586210486364 | -0.897112 | -23.1386 | 6 | 17 | 17 | 0.81 | 0.75 | - | no | Open |
| 650 | 53.05475025379938 | -0.755795 | -19.6242 | 2 | 15 | 15 | 0.71 | 0.50 | - | yes | Open |
| 653 | 54.37990667515645 | -0.859843 | -22.6612 | 4 | 18 | 18 | 0.86 | 0.50 | - | yes | Open |
| 652 | 54.76678021821124 | -0.819203 | -21.1374 | 3 | 17 | 17 | 0.81 | 0.50 | - | yes | Open |
| 646 | 55.468616714719964 | -0.773475 | -21.555 | 8 | 16 | 16 | 0.76 | 0.75 | - | yes | Open |
| 642 | 56.138875505939836 | -0.828866 | -18.0284 | 5 | 18 | 15 | 0.71 | 0.25 | - | yes | Open |
| 641 | 56.27364713483435 | -0.961038 | -23.8682 | 5 | 19 | 18 | 0.86 | 0.75 | - | yes | Open |
| 640 | 56.324016842093364 | -0.911456 | -21.3999 | 4 | 21 | 19 | 0.90 | 0.50 | - | yes | Open |
| 647 | 57.227514097395485 | -0.929895 | -24.6698 | 5 | 18 | 18 | 0.86 | 0.25 | - | yes | Open |
| 649 | 59.22707714267533 | -0.950589 | -24.8296 | 11 | 18 | 17 | 0.81 | 0.50 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.296kcal/mol
Ligand efficiency (LE)
-1.0134kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.799
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
313.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-1.87
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
65.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
85.99kcal/mol
Minimised FF energy
20.15kcal/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.