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 (-0.808 kcal/mol/HA)
✓ Good fit quality (FQ -7.95)
✓ Strong H-bond network (7 bonds)
✗ High strain energy (20.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-25.866
kcal/mol
LE
-0.808
kcal/mol/HA
Fit Quality
-7.95
FQ (Leeson)
HAC
32
heavy atoms
MW
434
Da
LogP
3.50
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 20.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 7
Hydrophobic 20
π–π 1
Clashes 8
Severe clashes 2
⚠ Hydrophobic exposure 39%
Partial hydrophobic solvent exposure
39% of hydrophobic surface appears solvent-exposed (9/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 23
Buried (contacted) 14
Exposed 9
LogP 3.5
H-bonds 7
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 8.202237441527908 | Score | -25.8662 |
|---|---|---|---|
| Inter norm | -0.834742 | Intra norm | 0.0252533 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 7 |
| Artifact reason | excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 21.9 | ||
| Residues | A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO24;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TRP25;A:TYR122;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.64 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1801 | 5.367232520461431 | -0.772606 | -25.8194 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2120 | 5.907300567034349 | -0.941146 | -34.7577 | 14 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2747 | 6.086751773013707 | -0.874831 | -34.2886 | 3 | 19 | 15 | 0.71 | 0.40 | - | no | Open |
| 2748 | 6.097069785992167 | -0.767969 | -24.2069 | 3 | 18 | 15 | 0.71 | 0.40 | - | no | Open |
| 2126 | 6.2014725476204005 | -0.793826 | -18.2017 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1308 | 6.517706619509177 | -0.973853 | -26.7392 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2124 | 6.642103934590084 | -0.797068 | -28.2031 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2742 | 6.6830267570729855 | -0.859263 | -23.9307 | 5 | 17 | 14 | 0.67 | 0.60 | - | no | Open |
| 2750 | 6.585366067878165 | -0.863512 | -26.3872 | 7 | 19 | 16 | 0.76 | 0.40 | - | yes | Open |
| 1299 | 6.6593401183109115 | -0.876321 | -22.6793 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2118 | 6.682457663918106 | -0.736747 | -22.3273 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2741 | 6.786905516811708 | -0.822923 | -24.2228 | 6 | 19 | 16 | 0.76 | 0.40 | - | yes | Open |
| 2743 | 6.837635110622788 | -0.866448 | -28.7551 | 2 | 19 | 15 | 0.71 | 0.40 | - | yes | Open |
| 1301 | 7.0076032406189945 | -0.905193 | -28.9298 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2746 | 7.021849647225297 | -0.818553 | -30.5523 | 6 | 19 | 15 | 0.71 | 0.40 | - | yes | Open |
| 1306 | 7.0415945663997475 | -0.870294 | -22.8443 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2128 | 7.157774610521784 | -0.736973 | -27.9398 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1795 | 7.313484330308676 | -0.851059 | -29.7741 | 9 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2119 | 8.114891865585493 | -0.916979 | -25.7724 | 12 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2751 | 8.202237441527908 | -0.834742 | -25.8662 | 7 | 20 | 16 | 0.76 | 0.20 | - | yes | Current |
| 2127 | 8.279434102266139 | -0.803037 | -19.4058 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2745 | 8.309031354637213 | -0.850042 | -24.6445 | 6 | 19 | 16 | 0.76 | 0.40 | - | yes | Open |
| 1298 | 8.310655891452122 | -0.97393 | -22.1474 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1297 | 8.63587262115682 | -0.901608 | -25.9777 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1794 | 8.82370340040292 | -0.797948 | -27.6703 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1793 | 9.138448583868211 | -0.920824 | -30.0544 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1303 | 9.196347428629968 | -0.832002 | -25.0126 | 12 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1799 | 9.244438625303681 | -0.804014 | -25.7232 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2121 | 9.53254863791124 | -0.680647 | -22.4368 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1797 | 9.715065754999099 | -0.825682 | -32.7575 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1305 | 10.012223949697486 | -0.895981 | -24.9947 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1790 | 10.149218490933112 | -0.783515 | -13.5169 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1791 | 10.245986114608085 | -0.941618 | -25.4705 | 10 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1800 | 10.741750833401587 | -1.01666 | -29.6167 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2122 | 11.272369356899308 | -0.829979 | -25.3704 | 11 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1304 | 11.769272289941126 | -0.984339 | -27.765 | 14 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2740 | 57.009426729198395 | -0.728997 | -26.2534 | 5 | 20 | 17 | 0.81 | 0.40 | - | yes | Open |
| 2744 | 57.30989274861336 | -0.770873 | -28.035 | 4 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2125 | 57.99356427912366 | -0.7074 | -20.6961 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2117 | 58.00457238969527 | -0.643802 | -15.9561 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2749 | 58.89724316627725 | -0.912914 | -25.5723 | 6 | 18 | 15 | 0.71 | 0.40 | - | yes | Open |
| 1796 | 59.842988485937475 | -1.05799 | -33.5598 | 8 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1300 | 60.17864593264646 | -1.03419 | -29.2761 | 14 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2123 | 60.28733458360874 | -0.903731 | -33.6857 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1307 | 60.404675367460555 | -0.955739 | -31.2325 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1798 | 61.45716650185719 | -0.921643 | -29.5114 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1792 | 61.92113818735912 | -1.07835 | -31.1008 | 9 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1302 | 64.40126654083736 | -0.897361 | -24.2532 | 11 | 22 | 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
-25.866kcal/mol
Ligand efficiency (LE)
-0.8083kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.949
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
434.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.50
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.99kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
114.98kcal/mol
Minimised FF energy
94.99kcal/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.