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 (-0.513 kcal/mol/HA)
✓ Good fit quality (FQ -5.21)
✓ Good H-bonds (3 bonds)
✗ High strain energy (18.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.455
kcal/mol
LE
-0.513
kcal/mol/HA
Fit Quality
-5.21
FQ (Leeson)
HAC
36
heavy atoms
MW
543
Da
LogP
6.47
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 18.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 3
Clashes 7
Severe clashes 1
| Final rank | 6.988970260799194 | Score | -18.4546 |
|---|---|---|---|
| Inter norm | -0.71323 | Intra norm | 0.200602 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 19 clashes; 1 protein clash; moderate strain Δ 18.9 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLN36;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;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 | 17 | Native recall | 0.81 |
| Jaccard | 0.71 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 431 | 5.230088906440259 | -0.467564 | -12.9738 | 0 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 432 | 6.327459152102479 | -0.499208 | -13.8533 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 507 | 6.434164952998522 | -0.697773 | -18.2169 | 3 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 502 | 6.459558129024546 | -0.602364 | -18.9023 | 1 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 430 | 6.707622376418838 | -0.634482 | -16.7361 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 429 | 6.923841102840562 | -0.679457 | -18.3985 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 434 | 7.2095340664958085 | -0.656664 | -15.9021 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 504 | 7.912214495352912 | -0.619523 | -12.2012 | 1 | 15 | 11 | 0.52 | 0.00 | - | no | Open |
| 503 | 6.988970260799194 | -0.71323 | -18.4546 | 3 | 20 | 17 | 0.81 | 0.20 | - | yes | Current |
| 505 | 7.642507130106197 | -0.535724 | -15.5058 | 1 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 500 | 8.269634601451472 | -0.699968 | -23.6507 | 1 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 433 | 8.364401660566678 | -0.509399 | -13.5295 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 428 | 58.25076208867061 | -0.528849 | -11.5813 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 506 | 58.500528558292004 | -0.604457 | -14.0809 | 1 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 435 | 58.636786032847056 | -0.544489 | -12.87 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 501 | 61.07539547615162 | -0.581831 | -16.5894 | 1 | 21 | 15 | 0.71 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.455kcal/mol
Ligand efficiency (LE)
-0.5126kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.210
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
543.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.47
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.56kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
70.12kcal/mol
Minimised FF energy
51.55kcal/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.