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 (-0.434 kcal/mol/HA)
✓ Good fit quality (FQ -4.47)
✗ Very high strain energy (32.8 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-16.494
kcal/mol
LE
-0.434
kcal/mol/HA
Fit Quality
-4.47
FQ (Leeson)
HAC
38
heavy atoms
MW
518
Da
LogP
1.21
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 32.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 8
Severe clashes 0
| Final rank | 6.802656772211181 | Score | -16.494 |
|---|---|---|---|
| Inter norm | -0.553182 | Intra norm | 0.119131 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 1 |
| Artifact reason | geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 34.0 | ||
| Residues | A:ASN65;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: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 | 0.74 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1521 | 4.9679774456657695 | -0.543029 | -19.011 | 0 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1523 | 5.047675905677766 | -0.620666 | -21.8292 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1505 | 5.1332560760342325 | -0.524787 | -16.6242 | 0 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1440 | 5.192986515580906 | -0.609593 | -21.0973 | 1 | 16 | 13 | 0.62 | 0.20 | - | no | Open |
| 1507 | 5.265640956428076 | -0.661896 | -23.5252 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1524 | 5.39708211962259 | -0.61096 | -21.037 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1516 | 5.583384287110379 | -0.605303 | -23.1735 | 0 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1499 | 5.747323341546857 | -0.58205 | -18.7352 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1532 | 5.871967514326345 | -0.592291 | -21.8667 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1513 | 5.944784170304539 | -0.591386 | -19.8627 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1540 | 6.074165358797512 | -0.555281 | -16.0706 | 0 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1492 | 6.129052996001251 | -0.580109 | -22.0411 | 0 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1536 | 6.561455817322724 | -0.629551 | -23.4776 | 0 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1534 | 6.562078038786238 | -0.682793 | -25.8763 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1543 | 6.653141958072327 | -0.692194 | -20.7517 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1537 | 6.718062506779767 | -0.619432 | -19.8697 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1512 | 6.760033668582631 | -0.66083 | -20.6596 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1442 | 6.802656772211181 | -0.553182 | -16.494 | 1 | 19 | 17 | 0.81 | 0.20 | - | no | Current |
| 1503 | 7.364671167420917 | -0.669873 | -22.7429 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1515 | 7.456597959938161 | -0.501208 | -16.6688 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1494 | 7.636165855830813 | -0.671444 | -20.6029 | 1 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 1491 | 8.016491541519835 | -0.597739 | -20.0785 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1437 | 8.361385685894007 | -0.630816 | -20.4842 | 2 | 16 | 15 | 0.71 | 0.20 | - | no | Open |
| 1497 | 9.093746282012152 | -0.664457 | -18.0645 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1529 | 54.613190465597526 | -0.668717 | -22.3885 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1531 | 54.755742158149566 | -0.525891 | -18.2891 | 0 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1522 | 54.84445165780202 | -0.578351 | -19.479 | 0 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1535 | 55.42486269046856 | -0.625115 | -22.3686 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1510 | 55.42500311851146 | -0.619813 | -21.4007 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1539 | 55.58151960798887 | -0.602989 | -19.9679 | 1 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1519 | 55.77023598741987 | -0.709599 | -23.3122 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1528 | 55.774494348028426 | -0.676589 | -21.6712 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1530 | 56.55701341131388 | -0.578698 | -17.3068 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1527 | 55.141009671089535 | -0.681355 | -22.1062 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1508 | 55.53661443545051 | -0.630819 | -22.7239 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1514 | 56.12946775899863 | -0.542253 | -17.8866 | 0 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1520 | 56.266106775976176 | -0.692984 | -23.9626 | 1 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1495 | 56.43759905760856 | -0.705209 | -22.6888 | 1 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1526 | 56.48312097674204 | -0.710112 | -26.8488 | 2 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1496 | 56.50711854685374 | -0.662781 | -23.6707 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1444 | 56.52942553260529 | -0.556925 | -19.7972 | 0 | 15 | 12 | 0.57 | 0.00 | - | yes | Open |
| 1511 | 56.54826079292153 | -0.701031 | -21.992 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1500 | 56.56849960080549 | -0.648276 | -23.2326 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1502 | 56.630317414551925 | -0.639607 | -22.6845 | 1 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1443 | 56.68932707456703 | -0.552632 | -20.137 | 1 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1541 | 56.71392513308308 | -0.683813 | -22.9241 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1542 | 56.813257031124934 | -0.670289 | -24.89 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1441 | 56.8710431913947 | -0.633704 | -24.8522 | 1 | 16 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1438 | 57.21781875588516 | -0.59103 | -21.2831 | 1 | 18 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1544 | 57.520387366420834 | -0.616963 | -19.1191 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1501 | 57.521241547351835 | -0.608198 | -16.2352 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1506 | 57.8644281160688 | -0.61838 | -22.0039 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1518 | 58.07448535088226 | -0.693684 | -23.7228 | 1 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1517 | 58.082099281509116 | -0.637516 | -20.3713 | 0 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1498 | 58.30120748457241 | -0.602426 | -18.9869 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1504 | 58.301410806545654 | -0.661661 | -22.1095 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1490 | 58.86413650375113 | -0.631569 | -24.8469 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1439 | 58.87958389742804 | -0.643081 | -25.4708 | 1 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1533 | 59.11860950740848 | -0.65346 | -22.0119 | 1 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1525 | 59.406563136033185 | -0.604898 | -22.3644 | 0 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1489 | 59.74999819604028 | -0.617839 | -10.5751 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1493 | 60.58102574013023 | -0.616093 | -21.9295 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1538 | 60.78195570178589 | -0.618365 | -15.9094 | 2 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1509 | 62.276257550068564 | -0.551253 | -19.3512 | 2 | 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
-16.494kcal/mol
Ligand efficiency (LE)
-0.4341kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.475
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
38HA
Physicochemical properties
Molecular weight
517.8Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.21
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
276.20kcal/mol
Minimised FF energy
243.39kcal/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.