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
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.838 kcal/mol/HA)
✓ Good fit quality (FQ -7.27)
✗ Moderate strain (9.1 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.429
kcal/mol
LE
-0.838
kcal/mol/HA
Fit Quality
-7.27
FQ (Leeson)
HAC
22
heavy atoms
MW
295
Da
LogP
1.75
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 8
Severe clashes 1
| Final rank | 55.42827221192094 | Score | -18.429 |
|---|---|---|---|
| Inter norm | -0.93891 | Intra norm | 0.101229 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 12 clashes; 1 protein clash | ||
| Residues | A:ALA34;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;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: strict.
| 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 | 14 | Native recall | 0.67 |
| Jaccard | 0.67 | 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 | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 131 | 3.719525719680459 | -0.805245 | -16.8885 | 0 | 15 | 15 | 0.71 | 0.00 | - | no | Open |
| 114 | 3.9851657398649896 | -0.840567 | -15.152 | 1 | 15 | 15 | 0.71 | 0.25 | - | no | Open |
| 127 | 4.584240530253077 | -0.863049 | -18.1803 | 1 | 15 | 14 | 0.67 | 0.00 | - | no | Open |
| 115 | 5.135831192199509 | -0.773102 | -12.6734 | 0 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 134 | 6.17440689892354 | -0.862146 | -11.6213 | 3 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 106 | 54.88588848212518 | -0.851586 | -17.7198 | 0 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 128 | 55.09749065220316 | -0.919681 | -18.433 | 1 | 15 | 14 | 0.67 | 0.00 | - | yes | Open |
| 120 | 55.13993818242951 | -0.936314 | -18.6389 | 1 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 129 | 55.194892166317665 | -0.939196 | -18.7194 | 0 | 14 | 14 | 0.67 | 0.00 | - | yes | Open |
| 108 | 55.35215876974719 | -0.996607 | -14.111 | 1 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 113 | 55.42827221192094 | -0.93891 | -18.429 | 1 | 14 | 14 | 0.67 | 0.00 | - | yes | Current |
| 112 | 55.51738103025372 | -0.891951 | -15.9987 | 1 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 109 | 55.53802614708426 | -0.813043 | -17.514 | 1 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 104 | 55.68526573873938 | -0.914273 | -17.5146 | 1 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 125 | 55.74284503385553 | -0.819047 | -17.4311 | 0 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 132 | 55.859806320335714 | -0.855127 | -17.9137 | 1 | 14 | 14 | 0.67 | 0.00 | - | yes | Open |
| 133 | 56.06144716573242 | -0.804287 | -15.28 | 2 | 14 | 14 | 0.67 | 0.00 | - | yes | Open |
| 118 | 56.267932197556 | -0.850109 | -18.4018 | 0 | 15 | 14 | 0.67 | 0.00 | - | yes | Open |
| 123 | 56.32384752939409 | -0.784962 | -16.8624 | 1 | 16 | 16 | 0.76 | 0.25 | - | yes | Open |
| 116 | 56.39426944907885 | -0.889208 | -14.0149 | 2 | 16 | 16 | 0.76 | 0.00 | - | yes | Open |
| 117 | 56.42288118642275 | -0.790112 | -13.5126 | 1 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 107 | 56.9442742963867 | -0.708448 | -10.5246 | 0 | 14 | 14 | 0.67 | 0.00 | - | yes | Open |
| 126 | 57.56661752508971 | -0.886173 | -16.9387 | 2 | 15 | 14 | 0.67 | 0.00 | - | yes | Open |
| 121 | 57.59372631248574 | -1.05805 | -17.5637 | 1 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 124 | 57.823041014097406 | -1.0159 | -14.5699 | 1 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 105 | 58.102439712778825 | -1.04177 | -16.499 | 1 | 16 | 16 | 0.76 | 0.00 | - | yes | Open |
| 122 | 58.18341466982919 | -0.909215 | -12.8429 | 1 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 130 | 58.61612376302516 | -0.773993 | -16.4032 | 3 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 111 | 59.27622698772621 | -0.859812 | -16.4414 | 3 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 119 | 60.668056587733744 | -0.901457 | -11.6273 | 4 | 16 | 16 | 0.76 | 0.25 | - | yes | Open |
| 103 | 60.76237814285209 | -0.803206 | -14.8683 | 5 | 18 | 17 | 0.81 | 0.25 | - | yes | Open |
| 110 | 60.76393370884625 | -0.846149 | -11.9357 | 1 | 17 | 17 | 0.81 | 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
-18.429kcal/mol
Ligand efficiency (LE)
-0.8377kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.273
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
22HA
Physicochemical properties
Molecular weight
295.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.75
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
87.39kcal/mol
Minimised FF energy
78.26kcal/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.