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 (-1.554 kcal/mol/HA)
✓ Good fit quality (FQ -12.74)
✓ Strong H-bond network (7 bonds)
✗ Very high strain energy (27.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-29.526
kcal/mol
LE
-1.554
kcal/mol/HA
Fit Quality
-12.74
FQ (Leeson)
HAC
19
heavy atoms
MW
276
Da
LogP
-0.21
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 27.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 13
π–π 2
Clashes 15
Severe clashes 3
| Final rank | 60.22855226760838 | Score | -29.5255 |
|---|---|---|---|
| Inter norm | -0.895668 | Intra norm | -0.658305 |
| Top1000 | no | Excluded | yes |
| Contacts | 10 | H-bonds | 7 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 3 protein clashes; very favorable intra outlier | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;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 | 10 | Native recall | 0.53 |
| Jaccard | 0.53 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.50 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 3 | Residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 582 | 3.499217272763817 | -1.30109 | -36.8386 | 6 | 11 | 11 | 0.58 | 0.60 | - | no | Open |
| 562 | 3.6187481355843296 | -1.34079 | -40.2599 | 6 | 10 | 10 | 0.53 | 0.60 | - | no | Open |
| 578 | 4.5208806570532 | -1.59846 | -42.0399 | 5 | 9 | 9 | 0.47 | 0.40 | - | no | Open |
| 570 | 5.209444608553848 | -1.45307 | -41.8283 | 6 | 10 | 10 | 0.53 | 0.40 | - | no | Open |
| 574 | 5.494287795351761 | -1.19846 | -34.3917 | 3 | 10 | 10 | 0.53 | 0.40 | - | no | Open |
| 576 | 7.10237483110608 | -0.49952 | -23.4625 | 6 | 13 | 12 | 0.63 | 0.40 | - | no | Open |
| 580 | 57.313683031445834 | -1.03805 | -35.4741 | 6 | 12 | 11 | 0.58 | 0.40 | - | no | Open |
| 564 | 5.683316417253755 | -0.86167 | -33.5312 | 2 | 11 | 11 | 0.58 | 0.00 | - | yes | Open |
| 569 | 6.688437061075931 | -0.743094 | -27.3628 | 1 | 11 | 11 | 0.58 | 0.00 | - | yes | Open |
| 584 | 7.470859734600507 | -1.01745 | -32.0466 | 7 | 12 | 11 | 0.58 | 0.60 | - | yes | Open |
| 563 | 7.597906003760038 | -0.936069 | -26.9598 | 9 | 9 | 9 | 0.47 | 0.60 | - | yes | Open |
| 583 | 7.71554455855693 | -1.04816 | -29.2323 | 9 | 9 | 9 | 0.47 | 0.60 | - | yes | Open |
| 568 | 7.8494213242796524 | -0.88423 | -32.0146 | 2 | 11 | 11 | 0.58 | 0.00 | - | yes | Open |
| 577 | 55.44856952842226 | -0.737756 | -26.3696 | 1 | 11 | 11 | 0.58 | 0.00 | - | yes | Open |
| 581 | 55.82706248093621 | -0.957868 | -10.4022 | 8 | 11 | 11 | 0.58 | 0.40 | - | yes | Open |
| 565 | 57.12469603240336 | -1.01851 | -28.9888 | 7 | 10 | 10 | 0.53 | 0.40 | - | yes | Open |
| 579 | 57.35827406946044 | -1.20655 | -31.9233 | 8 | 9 | 9 | 0.47 | 0.40 | - | yes | Open |
| 567 | 58.30396694034117 | -0.848766 | -27.2641 | 8 | 9 | 9 | 0.47 | 0.40 | - | yes | Open |
| 572 | 58.527859333387774 | -1.05053 | -28.9048 | 6 | 10 | 10 | 0.53 | 0.60 | - | yes | Open |
| 575 | 58.81464145758146 | -0.837151 | -27.0263 | 6 | 13 | 13 | 0.68 | 0.40 | - | yes | Open |
| 571 | 58.81822193260073 | -1.13201 | -32.3157 | 8 | 9 | 9 | 0.47 | 0.40 | - | yes | Open |
| 566 | 59.028973574358915 | -0.671315 | -27.8576 | 0 | 11 | 11 | 0.58 | 0.00 | - | yes | Open |
| 585 | 60.22855226760838 | -0.895668 | -29.5255 | 7 | 10 | 10 | 0.53 | 0.40 | - | yes | Current |
| 573 | 60.428095187948756 | -0.886832 | -24.3607 | 9 | 9 | 9 | 0.47 | 0.40 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-29.526kcal/mol
Ligand efficiency (LE)
-1.5540kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.737
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
276.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.21
Lipinski: ≤ 5
Rotatable bonds
1
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
83.26kcal/mol
Minimised FF energy
55.64kcal/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.