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.
✓ Excellent LE (-0.561 kcal/mol/HA)
✓ Good fit quality (FQ -5.75)
✗ Very high strain energy (26.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-20.767
kcal/mol
LE
-0.561
kcal/mol/HA
Fit Quality
-5.75
FQ (Leeson)
HAC
37
heavy atoms
MW
505
Da
LogP
2.13
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 26.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 0
Clashes 5
Severe clashes 1
| Final rank | 55.908914570644654 | Score | -20.7673 |
|---|---|---|---|
| Inter norm | -0.519471 | Intra norm | -0.0418085 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 17 clashes; 1 protein clash | ||
| Residues | A:ARG29;A:ASN65;A:ASP22;A:ILE61;A:LEU23;A:LEU28;A:LYS64;A:NAP201;A:PHE32;A:PRO27;A:PRO62;A:SER60;A:THR57;A:VAL116 | ||
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 | 10 | Native recall | 0.48 |
| Jaccard | 0.40 | 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
No π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 412 | 5.680178775666816 | -0.550847 | -16.8139 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1039 | 6.404213172610249 | -0.568318 | -20.0955 | 0 | 21 | 18 | 0.86 | 0.00 | - | no | Open |
| 1044 | 6.426376522905941 | -0.564156 | -20.7331 | 2 | 17 | 17 | 0.81 | 0.00 | - | no | Open |
| 1033 | 6.502119866342983 | -0.604993 | -21.09 | 1 | 16 | 12 | 0.57 | 0.20 | - | no | Open |
| 1037 | 6.599337050555498 | -0.535528 | -15.8305 | 1 | 19 | 16 | 0.76 | 0.20 | - | no | Open |
| 422 | 6.793398635113395 | -0.582039 | -22.8105 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1035 | 6.928790397978938 | -0.77861 | -25.3912 | 2 | 19 | 16 | 0.76 | 0.00 | - | no | Open |
| 411 | 7.618946270925715 | -0.596794 | -17.9487 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1036 | 8.180641188599186 | -0.564254 | -20.0297 | 1 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 1043 | 55.816597991930685 | -0.644678 | -21.7722 | 1 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 1021 | 56.33026538019228 | -0.561133 | -20.0845 | 2 | 18 | 14 | 0.67 | 0.00 | - | no | Open |
| 1022 | 56.58065112037772 | -0.538471 | -13.8839 | 1 | 17 | 14 | 0.67 | 0.20 | - | no | Open |
| 1023 | 57.333987531890685 | -0.615307 | -16.7548 | 1 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 423 | 5.988200891938304 | -0.633961 | -22.0387 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 421 | 6.880692534858696 | -0.683956 | -22.7797 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 407 | 7.103079970338451 | -0.667284 | -21.5365 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1024 | 55.908914570644654 | -0.519471 | -20.7673 | 1 | 14 | 10 | 0.48 | 0.20 | - | yes | Current |
| 408 | 56.37877350513672 | -0.608872 | -20.474 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1028 | 56.978778455040825 | -0.656379 | -10.1998 | 1 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1041 | 57.270666184252434 | -0.587331 | -20.2466 | 4 | 19 | 17 | 0.81 | 0.40 | - | yes | Open |
| 410 | 57.40034718702738 | -0.583941 | -20.9177 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 418 | 57.41352154973475 | -0.606649 | -24.4922 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 413 | 57.628960034260515 | -0.548774 | -16.9759 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1042 | 57.74534338596465 | -0.722909 | -24.8912 | 1 | 21 | 17 | 0.81 | 0.00 | - | yes | Open |
| 420 | 57.837739405059196 | -0.547296 | -8.86646 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1025 | 57.978448071876 | -0.563604 | -20.2087 | 5 | 18 | 15 | 0.71 | 0.40 | - | yes | Open |
| 405 | 58.011118510379575 | -0.631903 | -22.3177 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1029 | 58.01134031041662 | -0.521255 | -11.1862 | 2 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 1026 | 58.06476425812164 | -0.600496 | -13.0952 | 5 | 21 | 17 | 0.81 | 0.60 | - | yes | Open |
| 1032 | 58.3139421346056 | -0.644178 | -11.7203 | 2 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1040 | 58.498540071795595 | -0.607526 | -21.8203 | 1 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 409 | 58.56777476007376 | -0.585881 | -14.3857 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 406 | 58.605695745477455 | -0.620116 | -20.101 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 400 | 58.89286276405605 | -0.595016 | -18.8029 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 404 | 58.89963164987853 | -0.594017 | -14.2748 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 401 | 59.02147325135486 | -0.617786 | -11.9855 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 415 | 59.106593705073635 | -0.622156 | -16.9237 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1031 | 59.14454857934351 | -0.674291 | -21.6506 | 1 | 20 | 18 | 0.86 | 0.20 | - | yes | Open |
| 414 | 59.19520579037145 | -0.513913 | -12.4595 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1030 | 59.638969003015056 | -0.556075 | -19.1752 | 4 | 16 | 15 | 0.71 | 0.60 | - | yes | Open |
| 1038 | 59.691747640451474 | -0.567382 | -21.7455 | 4 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 402 | 59.76859713274881 | -0.695614 | -22.0288 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1034 | 59.79634037800906 | -0.591372 | -19.4154 | 0 | 21 | 16 | 0.76 | 0.00 | - | yes | Open |
| 403 | 59.8691912257712 | -0.64685 | -18.9095 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 417 | 60.34237575780861 | -0.606472 | -22.6976 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1027 | 61.300260091607015 | -0.72027 | -14.3275 | 2 | 20 | 15 | 0.71 | 0.00 | - | yes | Open |
| 416 | 61.38459551203829 | -0.577582 | -17.8322 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 419 | 61.50044266384798 | -0.582376 | -18.5897 | 10 | 15 | 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
-20.767kcal/mol
Ligand efficiency (LE)
-0.5613kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.746
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
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.44kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
116.36kcal/mol
Minimised FF energy
89.92kcal/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.