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.
✓ Good LE (-0.398 kcal/mol/HA)
✓ Good fit quality (FQ -4.07)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (38.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-14.706
kcal/mol
LE
-0.398
kcal/mol/HA
Fit Quality
-4.07
FQ (Leeson)
HAC
37
heavy atoms
MW
505
Da
LogP
2.13
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 38.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 24
π–π 2
Clashes 8
Severe clashes 0
| Final rank | 55.95586081193009 | Score | -14.7058 |
|---|---|---|---|
| Inter norm | -0.560027 | Intra norm | 0.162572 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 4 |
| Artifact reason | geometry warning; 19 clashes; 8 protein contact clashes | ||
| Residues | A:ALA10;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:THR57;A:TRP25;A:TYR34;A:VAL116;A:VAL9 | ||
Protein summary
200 residues
| Protein target | T02 | Atoms | 3128 |
|---|---|---|---|
| Residues | 200 | Chains | 2 |
| Residue summary | LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5SD8 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 5 |
| IFP residues | A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9 | ||
| Current overlap | 15 | Native recall | 0.71 |
| Jaccard | 0.60 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1088 | 5.49466491095866 | -0.602602 | -21.5317 | 4 | 18 | 15 | 0.71 | 0.40 | - | no | Open |
| 1089 | 5.910404916945135 | -0.598275 | -18.5514 | 2 | 19 | 17 | 0.81 | 0.20 | - | no | Open |
| 1087 | 6.381627342090313 | -0.613124 | -19.0255 | 1 | 21 | 18 | 0.86 | 0.20 | - | no | Open |
| 1079 | 6.399941883630168 | -0.596054 | -23.2991 | 1 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 1074 | 6.468691749711437 | -0.620364 | -17.7277 | 2 | 17 | 14 | 0.67 | 0.40 | - | no | Open |
| 1073 | 6.642473605057647 | -0.543382 | -15.5042 | 1 | 19 | 14 | 0.67 | 0.00 | - | no | Open |
| 1090 | 55.4106348521436 | -0.674344 | -24.5837 | 1 | 21 | 17 | 0.81 | 0.00 | - | no | Open |
| 1070 | 55.95586081193009 | -0.560027 | -14.7058 | 4 | 19 | 15 | 0.71 | 0.20 | - | no | Current |
| 1072 | 55.755462172695275 | -0.54056 | -18.6733 | 3 | 18 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1069 | 55.87664166758715 | -0.600282 | -17.9904 | 1 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1080 | 56.26636751020345 | -0.527855 | -16.0734 | 1 | 17 | 14 | 0.67 | 0.20 | - | yes | Open |
| 1084 | 56.47178597754696 | -0.698401 | -12.1278 | 2 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1076 | 57.527861245199674 | -0.7254 | -12.8303 | 3 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1083 | 57.71618768770753 | -0.722603 | -14.587 | 3 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1071 | 57.73381680735157 | -0.699491 | -20.3995 | 5 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 1085 | 58.005416666395085 | -0.591381 | -17.5832 | 2 | 18 | 17 | 0.81 | 0.40 | - | yes | Open |
| 1091 | 58.025874117317585 | -0.759207 | -22.985 | 3 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1078 | 58.10172945062032 | -0.566347 | -19.9464 | 5 | 18 | 15 | 0.71 | 0.60 | - | yes | Open |
| 1092 | 58.262648979570756 | -0.760053 | -19.6001 | 3 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1075 | 58.4142773127317 | -0.583239 | -17.2797 | 2 | 19 | 16 | 0.76 | 0.40 | - | yes | Open |
| 1081 | 58.88130103939538 | -0.569601 | -19.2584 | 4 | 17 | 14 | 0.67 | 0.40 | - | yes | Open |
| 1077 | 58.938185723760796 | -0.609064 | -20.3775 | 3 | 20 | 15 | 0.71 | 0.40 | - | yes | Open |
| 1082 | 60.16059117578904 | -0.566636 | -14.6894 | 4 | 20 | 17 | 0.81 | 0.60 | - | yes | Open |
| 1086 | 60.19062111512856 | -0.575684 | -23.0285 | 0 | 19 | 16 | 0.76 | 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
-14.706kcal/mol
Ligand efficiency (LE)
-0.3975kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.069
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
37HA
Physicochemical properties
Molecular weight
504.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.13
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
38.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
91.92kcal/mol
Minimised FF energy
53.80kcal/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.