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 (-0.623 kcal/mol/HA)
✓ Good fit quality (FQ -6.33)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (33.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-22.435
kcal/mol
LE
-0.623
kcal/mol/HA
Fit Quality
-6.33
FQ (Leeson)
HAC
36
heavy atoms
MW
480
Da
LogP
3.99
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 33.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 3
Clashes 14
Severe clashes 0
| Final rank | 8.471421745724273 | Score | -22.4347 |
|---|---|---|---|
| Inter norm | -0.790135 | Intra norm | 0.166951 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 5 |
| Artifact reason | geometry warning; 19 clashes; 14 protein contact clashes; high strain Δ 31.5 | ||
| Residues | A:ALA10;A:ARG29;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:SER60;A:THR57;A:TRP25;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.56 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1051 | 6.39551047720161 | -0.704217 | -23.0165 | 9 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 3098 | 7.325390780036186 | -0.611665 | -16.6057 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2254 | 8.349026162965322 | -0.727344 | -29.1964 | 5 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 1281 | 8.448298426678365 | -0.579324 | -18.5783 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2255 | 8.471421745724273 | -0.790135 | -22.4347 | 5 | 18 | 14 | 0.67 | 0.20 | - | no | Current |
| 1223 | 8.471519316595307 | -0.677978 | -20.5428 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1496 | 8.598441393091585 | -0.630705 | -16.345 | 14 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1582 | 8.738453734660135 | -0.546023 | -15.8512 | 6 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 3097 | 8.884634975611 | -0.631551 | -15.5447 | 7 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 2256 | 9.029969580983181 | -0.769379 | -20.4232 | 4 | 19 | 15 | 0.71 | 0.20 | - | no | Open |
| 1016 | 9.183347629102684 | -0.860623 | -29.028 | 6 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 1277 | 8.162479049651086 | -0.699604 | -15.0508 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1584 | 8.396530511902396 | -0.482578 | -16.7055 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1495 | 8.499507502261796 | -0.675439 | -25.9094 | 14 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2252 | 8.559907017304791 | -0.761212 | -15.0853 | 3 | 15 | 9 | 0.43 | 0.00 | - | yes | Open |
| 3099 | 8.562083386653212 | -0.538677 | -20.006 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2257 | 8.781940002082017 | -0.797566 | -22.0995 | 2 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1052 | 8.96140211869319 | -0.733163 | -16.0216 | 8 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1226 | 9.072327360095036 | -0.585295 | -14.8728 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1581 | 9.222871197104352 | -0.63276 | -15.1147 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1224 | 9.600389003181192 | -0.643824 | -18.5445 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1494 | 9.623214035577828 | -0.572367 | -16.2061 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1017 | 9.994352391330395 | -1.01251 | -35.9243 | 11 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1227 | 10.150488092671413 | -0.587359 | -15.0905 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1054 | 10.191435990760565 | -0.744788 | -25.3364 | 13 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3102 | 10.221312890222265 | -0.585212 | -14.5245 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1583 | 10.242859848718386 | -0.473586 | -12.5821 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1492 | 10.305097645947692 | -0.627883 | -15.9192 | 15 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3100 | 10.394895311056414 | -0.661393 | -19.5496 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1050 | 10.485843313387837 | -0.824453 | -21.1006 | 13 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1222 | 10.515592871295727 | -0.629455 | -13.8542 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1015 | 10.611073441508909 | -1.00589 | -31.7469 | 11 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2251 | 10.874223059873946 | -0.747423 | -13.7867 | 6 | 16 | 13 | 0.62 | 0.20 | - | yes | Open |
| 1493 | 11.011923234010512 | -0.805784 | -21.2247 | 10 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1280 | 11.0312181205671 | -0.97858 | -30.7897 | 6 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1019 | 11.031960151872035 | -1.08081 | -34.4544 | 8 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1278 | 11.107733210509931 | -0.756159 | -28.4906 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1585 | 11.109570385201515 | -0.626114 | -11.1608 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3096 | 11.275140108257963 | -0.639284 | -20.0084 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1020 | 11.333549252259907 | -1.12028 | -32.4841 | 10 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1014 | 11.484514522241223 | -0.905646 | -24.2369 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1279 | 11.499920785583212 | -0.701895 | -22.2743 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3101 | 11.605966092428886 | -0.633695 | -17.4346 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1498 | 11.621282059354025 | -0.726745 | -15.6757 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1579 | 11.939330466443469 | -0.480883 | -13.2661 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1580 | 11.943947972396884 | -0.549822 | -13.4319 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2253 | 12.123403686436749 | -0.730834 | -15.3588 | 7 | 16 | 13 | 0.62 | 0.20 | - | yes | Open |
| 1055 | 12.19125213844735 | -0.737335 | -22.9152 | 11 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1497 | 12.46911447906564 | -0.741909 | -17.6134 | 14 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1225 | 12.49086923606931 | -0.617751 | -22.5215 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1018 | 12.966619240938323 | -0.881182 | -21.0007 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1053 | 13.12743521390621 | -0.840001 | -30.6386 | 15 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1056 | 13.720079747988382 | -0.876621 | -23.5069 | 15 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1283 | 16.204152783293107 | -0.784572 | -18.5567 | 7 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1282 | 17.02123812951011 | -0.755683 | -24.0917 | 8 | 17 | 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
-22.435kcal/mol
Ligand efficiency (LE)
-0.6232kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.334
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
480.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.99
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
33.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
112.73kcal/mol
Minimised FF energy
78.89kcal/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.