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 (-0.648 kcal/mol/HA)
✓ Good fit quality (FQ -6.43)
✗ Very high strain energy (43.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.400
kcal/mol
LE
-0.648
kcal/mol/HA
Fit Quality
-6.43
FQ (Leeson)
HAC
33
heavy atoms
MW
514
Da
LogP
1.15
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 43.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 15
π–π 2
Clashes 8
Severe clashes 2
| Final rank | 9.155844360561428 | Score | -21.4 |
|---|---|---|---|
| Inter norm | -0.733808 | Intra norm | 0.0853236 |
| Top1000 | no | Excluded | yes |
| Contacts | 11 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 63.3 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230 | ||
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 8 |
| IFP residues | A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287 | ||
| Current overlap | 11 | Native recall | 0.58 |
| Jaccard | 0.58 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.17 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1036 | 6.008492604135654 | -0.689657 | -22.4666 | 3 | 12 | 11 | 0.58 | 0.20 | - | no | Open |
| 1101 | 8.671590013830262 | -0.653324 | -16.1468 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1097 | 8.725839664270145 | -0.655652 | -10.2658 | 4 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1095 | 9.816267078289217 | -0.734099 | -26.2539 | 4 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 1096 | 10.475026578885238 | -0.583796 | -7.21926 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1035 | 6.437127888224715 | -0.509083 | -23.3329 | 1 | 12 | 11 | 0.58 | 0.20 | - | yes | Open |
| 1033 | 9.155844360561428 | -0.733808 | -21.4 | 2 | 11 | 11 | 0.58 | 0.20 | - | yes | Current |
| 1034 | 10.049055865096301 | -0.598121 | -20.1708 | 2 | 14 | 12 | 0.63 | 0.00 | - | yes | Open |
| 1099 | 12.489400922625364 | -0.678715 | -20.9056 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1098 | 14.304154373512848 | -0.640455 | -11.1972 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1094 | 14.460986679550924 | -0.541882 | -9.34721 | 1 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1100 | 24.229345442255408 | -0.545926 | -7.33608 | 6 | 20 | 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
-21.400kcal/mol
Ligand efficiency (LE)
-0.6485kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.434
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
513.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.15
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
43.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
75.77kcal/mol
Minimised FF energy
32.13kcal/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.