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 (-1.047 kcal/mol/HA)
✓ Good fit quality (FQ -9.64)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (32.5 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-27.213
kcal/mol
LE
-1.047
kcal/mol/HA
Fit Quality
-9.64
FQ (Leeson)
HAC
26
heavy atoms
MW
358
Da
LogP
0.95
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 32.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 10
π–π 2
Clashes 8
Severe clashes 0
| Final rank | 5.930508543525348 | Score | -27.2127 |
|---|---|---|---|
| Inter norm | -0.736346 | Intra norm | -0.330864 |
| Top1000 | no | Excluded | no |
| Contacts | 11 | H-bonds | 6 |
| Artifact reason | geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 43.9 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR194;D:ALA288;D:ARG287 | ||
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 | 10 | Native recall | 0.53 |
| Jaccard | 0.50 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2240 | 3.7674898474299745 | -0.815419 | -21.837 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2131 | 5.5304931353416045 | -1.0269 | -18.1498 | 8 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2135 | 5.708836738047437 | -1.17914 | -27.1554 | 11 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1812 | 5.930508543525348 | -0.736346 | -27.2127 | 6 | 11 | 10 | 0.53 | 0.20 | - | no | Current |
| 2241 | 6.065533864957857 | -0.876859 | -21.6868 | 8 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2132 | 6.554796529684926 | -1.14553 | -27.5697 | 13 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 2129 | 6.095907614469235 | -1.45629 | -41.4862 | 14 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2243 | 7.512194479971583 | -0.805055 | -19.7086 | 11 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1814 | 8.094075059051013 | -0.8453 | -23.2155 | 7 | 13 | 12 | 0.63 | 0.20 | - | yes | Open |
| 2245 | 8.191619072411545 | -0.892076 | -19.4953 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2133 | 8.277541065038891 | -1.24797 | -32.3346 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2246 | 8.4542908983851 | -0.809967 | -15.6295 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2134 | 8.599560299720377 | -1.02836 | -20.2966 | 16 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2238 | 8.652151240750973 | -0.86824 | -28.434 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1815 | 8.952864073664365 | -0.745928 | -24.8359 | 4 | 12 | 12 | 0.63 | 0.20 | - | yes | Open |
| 2130 | 9.327642432628632 | -1.2618 | -40.8774 | 15 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2237 | 9.365873352059737 | -0.857347 | -27.189 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2137 | 9.447051969812442 | -1.21712 | -33.8904 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2127 | 9.755471956508782 | -0.912906 | -28.3364 | 14 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2236 | 9.771932256098172 | -0.821094 | -24.6225 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2242 | 10.049806367263177 | -0.762968 | -21.3775 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1813 | 56.6760908507356 | -0.959116 | -25.444 | 4 | 12 | 11 | 0.58 | 0.20 | - | yes | Open |
| 2128 | 58.246762609028124 | -1.32038 | -38.821 | 11 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2244 | 58.909511712270984 | -0.993806 | -26.7144 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2136 | 58.92269501648476 | -1.1259 | -29.5167 | 13 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2239 | 60.100451342231395 | -0.832049 | -28.0551 | 6 | 17 | 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
-27.213kcal/mol
Ligand efficiency (LE)
-1.0466kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.643
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
358.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.95
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.52kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
154.81kcal/mol
Minimised FF energy
122.29kcal/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.