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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.011 kcal/mol/HA)
✓ Good fit quality (FQ -8.63)
✓ Good H-bonds (3 bonds)
✗ High strain energy (14.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.240
kcal/mol
LE
-1.011
kcal/mol/HA
Fit Quality
-8.63
FQ (Leeson)
HAC
21
heavy atoms
MW
278
Da
LogP
3.70
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 14.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 4
Clashes 9
Severe clashes 2
| Final rank | 7.011350351819097 | Score | -21.2403 |
|---|---|---|---|
| Inter norm | -1.1307 | Intra norm | 0.119261 |
| Top1000 | no | Excluded | yes |
| Contacts | 11 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 18.6 | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;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 | 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 | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2037 | 2.877117992448075 | -1.07993 | -19.3056 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2686 | 2.99700444185918 | -1.10124 | -19.7304 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1217 | 3.1608373130545213 | -1.06667 | -21.5724 | 2 | 11 | 11 | 0.58 | 0.20 | - | no | Open |
| 2038 | 3.3076614614254067 | -1.15736 | -25.3114 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2035 | 3.414639307664162 | -1.00675 | -18.3979 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2688 | 3.771582380560686 | -1.04527 | -18.6547 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2689 | 3.809549123923575 | -1.08099 | -21.1809 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2684 | 3.874039320586726 | -1.05095 | -19.2764 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1734 | 4.7583725982832155 | -1.03163 | -15.9131 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1735 | 4.0992189618497985 | -0.749612 | -13.5765 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2685 | 4.227442206553202 | -1.23635 | -26.0025 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2687 | 4.271583855288989 | -1.14928 | -24.9461 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2031 | 4.628648695627993 | -1.09114 | -19.0093 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1736 | 4.652517793402029 | -1.00134 | -18.6842 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2691 | 4.775485628791362 | -1.14147 | -21.4635 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1733 | 4.844530045356081 | -1.03889 | -19.3961 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2032 | 5.390827561171764 | -1.16858 | -21.1829 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2690 | 5.508484737065742 | -1.16628 | -22.2407 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1218 | 5.558362450054729 | -1.03473 | -21.7759 | 3 | 10 | 10 | 0.53 | 0.20 | - | yes | Open |
| 1732 | 5.634201429651458 | -1.08855 | -19.732 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2033 | 5.66827561381962 | -0.953902 | -13.7704 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2036 | 5.900422056103479 | -1.08906 | -22.8085 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1214 | 6.176217826798405 | -0.937889 | -16.3476 | 4 | 12 | 12 | 0.63 | 0.40 | - | yes | Open |
| 1737 | 6.201469773297254 | -0.996551 | -18.9492 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1738 | 6.220536455754312 | -1.27189 | -22.0598 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2034 | 6.330022146344277 | -0.877297 | -10.3323 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1213 | 6.507459146883514 | -0.979349 | -18.3699 | 5 | 11 | 11 | 0.58 | 0.20 | - | yes | Open |
| 1215 | 6.532555228773331 | -1.08459 | -17.6027 | 3 | 11 | 11 | 0.58 | 0.20 | - | yes | Open |
| 1211 | 7.011350351819097 | -1.1307 | -21.2403 | 3 | 11 | 11 | 0.58 | 0.20 | - | yes | Current |
| 1212 | 7.126925931265975 | -1.00517 | -18.1354 | 3 | 9 | 9 | 0.47 | 0.20 | - | yes | Open |
| 1739 | 7.662062914747551 | -1.19723 | -23.7357 | 12 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1216 | 8.893458103860306 | -1.10583 | -19.4042 | 5 | 11 | 11 | 0.58 | 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
-21.240kcal/mol
Ligand efficiency (LE)
-1.0114kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.627
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
278.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.70
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
62.37kcal/mol
Minimised FF energy
48.05kcal/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.