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 (-0.729 kcal/mol/HA)
✓ Good fit quality (FQ -7.61)
✓ Strong H-bond network (7 bonds)
✗ High strain energy (15.3 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-29.152
kcal/mol
LE
-0.729
kcal/mol/HA
Fit Quality
-7.61
FQ (Leeson)
HAC
40
heavy atoms
MW
538
Da
LogP
5.13
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 15.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 24
π–π 3
Clashes 19
Severe clashes 1
| Final rank | 10.742730584627123 | Score | -29.1524 |
|---|---|---|---|
| Inter norm | -0.747248 | Intra norm | 0.0184385 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 7 |
| Artifact reason | excluded; geometry warning; 21 clashes; 1 protein clash; moderate strain Δ 19.4 | ||
| Residues | A:ALA10;A:ARG29;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR137;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 | 2 | Strict recall | 0.40 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 83 | 5.759982382929075 | -0.524807 | -18.9435 | 6 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 106 | 5.967331058659573 | -0.79296 | -25.1786 | 11 | 20 | 16 | 0.76 | 0.60 | - | no | Open |
| 81 | 6.123449093539026 | -0.665593 | -24.1885 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 132 | 6.29511433625568 | -0.59235 | -19.8488 | 10 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 85 | 6.346558674175987 | -0.56528 | -22.177 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 117 | 6.515633359983281 | -0.540453 | -20.1353 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 105 | 6.524064488759263 | -0.699013 | -23.3225 | 10 | 19 | 17 | 0.81 | 0.60 | - | no | Open |
| 77 | 6.790027447117383 | -0.771639 | -31.4035 | 11 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 119 | 6.966898426632375 | -0.864399 | -31.0091 | 12 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 121 | 7.2956535530014195 | -0.762781 | -27.4611 | 11 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 82 | 7.733675605706917 | -0.543719 | -18.5065 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 45 | 7.890647020400558 | -0.643723 | -25.7883 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 84 | 8.444922963505508 | -0.644676 | -25.8542 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 82 | 7.3901826894542015 | -0.539815 | -23.1485 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 118 | 7.764399210144122 | -0.86401 | -32.4993 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 78 | 7.911800276462339 | -0.840873 | -32.9614 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 117 | 8.05157808830877 | -0.754365 | -26.5681 | 5 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 75 | 8.599944511481674 | -0.927293 | -34.1568 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 42 | 8.676683618701794 | -0.688007 | -27.1723 | 12 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 83 | 8.765260173493587 | -0.685994 | -27.4649 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 76 | 8.909689125792942 | -0.853425 | -32.1728 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 79 | 8.936807518516874 | -0.857046 | -32.3121 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 86 | 8.954239982531291 | -0.591802 | -21.4675 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 130 | 8.967731710986758 | -0.702973 | -26.167 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 84 | 9.126351209947345 | -0.687709 | -25.9631 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 119 | 9.474327455527872 | -0.606269 | -21.609 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 43 | 9.594039053805847 | -0.689517 | -27.4582 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 109 | 9.799133807316815 | -0.705003 | -26.7159 | 9 | 19 | 15 | 0.71 | 0.60 | - | yes | Open |
| 107 | 10.03594811626693 | -0.751312 | -27.7877 | 9 | 21 | 17 | 0.81 | 1.00 | - | yes | Open |
| 118 | 10.154793477762352 | -0.644452 | -19.1237 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 120 | 10.225020491365113 | -0.756869 | -27.7498 | 8 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 46 | 10.450306738829202 | -0.718582 | -25.2048 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 115 | 10.454270195366 | -0.660111 | -22.5362 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 108 | 10.742730584627123 | -0.747248 | -29.1524 | 7 | 20 | 17 | 0.81 | 0.40 | - | yes | Current |
| 44 | 10.80181570097953 | -0.712183 | -26.2767 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 85 | 10.851396879653393 | -0.771959 | -29.8084 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 116 | 11.150547276588993 | -0.664103 | -25.5651 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 133 | 11.545316877349254 | -0.647434 | -21.8672 | 10 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 129 | 12.287521943078618 | -0.687151 | -18.5322 | 10 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 131 | 15.260262810604369 | -0.635078 | -19.1819 | 14 | 20 | 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
-29.152kcal/mol
Ligand efficiency (LE)
-0.7288kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.612
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
40HA
Physicochemical properties
Molecular weight
538.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.13
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.25kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
113.44kcal/mol
Minimised FF energy
98.19kcal/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.