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 (-0.541 kcal/mol/HA)
✓ Good fit quality (FQ -5.46)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (37.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.945
kcal/mol
LE
-0.541
kcal/mol/HA
Fit Quality
-5.46
FQ (Leeson)
HAC
35
heavy atoms
MW
479
Da
LogP
1.59
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 37.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 1
Clashes 7
Severe clashes 2
| Final rank | 57.28994090004693 | Score | -18.9455 |
|---|---|---|---|
| Inter norm | -0.547133 | Intra norm | 0.00583389 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 15 clashes; 2 protein clashes | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLY117;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: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 | 3 | Strict recall | 0.60 |
| H-bond same residue+role | 3 | Role recall | 0.60 |
| H-bond same residue | 3 | Residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1055 | 5.313328596878003 | -0.612484 | -18.9103 | 0 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1111 | 5.988282725291934 | -0.570811 | -8.07888 | 2 | 18 | 15 | 0.71 | 0.00 | - | no | Open |
| 1108 | 6.092297833020478 | -0.655499 | -18.069 | 1 | 19 | 17 | 0.81 | 0.00 | - | no | Open |
| 482 | 6.323120530680791 | -0.579549 | -19.2462 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1066 | 6.50554339869121 | -0.661308 | -16.3273 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1065 | 6.568253867525926 | -0.611064 | -15.647 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1054 | 6.713041137958088 | -0.554606 | -17.7904 | 3 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1048 | 6.85325019789474 | -0.581063 | -21.0538 | 0 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1068 | 7.1399807136827 | -0.689684 | -19.87 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1114 | 7.602068458155432 | -0.596839 | -14.0415 | 4 | 19 | 16 | 0.76 | 0.60 | - | no | Open |
| 475 | 7.802690905935957 | -0.863376 | -26.0776 | 11 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1063 | 55.62898232574176 | -0.665917 | -17.2122 | 0 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1056 | 55.90140041925345 | -0.617017 | -14.352 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1110 | 56.51773991033714 | -0.619035 | -21.0296 | 3 | 21 | 19 | 0.90 | 0.60 | - | no | Open |
| 1109 | 56.57259995587179 | -0.531233 | -8.34814 | 1 | 17 | 15 | 0.71 | 0.20 | - | no | Open |
| 1051 | 56.641776096054365 | -0.746961 | -20.3703 | 0 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 1104 | 56.759070891457476 | -0.666067 | -19.5598 | 2 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 494 | 7.058518467030137 | -0.730332 | -23.7163 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 489 | 7.505909064837407 | -0.846 | -28.4809 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 491 | 7.627376238736397 | -0.803525 | -23.8294 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 477 | 8.816182954140789 | -0.857347 | -12.5541 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1107 | 56.159883063747614 | -0.589322 | -12.9484 | 0 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 472 | 56.24142153355094 | -0.791382 | -22.8879 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1067 | 56.425855623370396 | -0.788506 | -22.0939 | 1 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1101 | 56.53961540616086 | -0.593157 | -20.3236 | 3 | 21 | 17 | 0.81 | 0.20 | - | yes | Open |
| 1052 | 56.54367311783271 | -0.667232 | -14.1979 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 479 | 56.582124053825474 | -0.746436 | -18.3532 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1062 | 56.7457335393394 | -0.598921 | -21.0503 | 1 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1105 | 56.80164721567153 | -0.581867 | -18.3978 | 4 | 20 | 18 | 0.86 | 0.20 | - | yes | Open |
| 1103 | 56.80535482516133 | -0.587925 | -10.9579 | 2 | 16 | 14 | 0.67 | 0.20 | - | yes | Open |
| 1113 | 56.84804431874544 | -0.584243 | -21.7354 | 4 | 17 | 17 | 0.81 | 0.40 | - | yes | Open |
| 478 | 56.87215583759871 | -0.688083 | -23.3657 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1060 | 56.88122770236947 | -0.684093 | -21.6167 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 488 | 56.92737903641403 | -0.826983 | -26.0155 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 486 | 57.03505156484431 | -0.615421 | -20.8054 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1047 | 57.075008099644876 | -0.629676 | -17.8448 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1046 | 57.253066991192924 | -0.584392 | -17.926 | 1 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1112 | 57.28994090004693 | -0.547133 | -18.9455 | 5 | 19 | 17 | 0.81 | 0.60 | - | yes | Current |
| 476 | 57.30781031362373 | -0.861047 | -22.4843 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1057 | 57.42933461016668 | -0.547606 | -15.8139 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1064 | 57.56952935530013 | -0.676322 | -19.8317 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1106 | 57.57225940358665 | -0.610146 | -17.3823 | 2 | 16 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1102 | 57.72100554110568 | -0.648471 | -19.9743 | 1 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1115 | 57.84458738283716 | -0.697945 | -18.3648 | 2 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 484 | 58.12728328618293 | -0.579573 | -17.9339 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1059 | 58.14142217846666 | -0.698779 | -20.3778 | 2 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1050 | 58.23071824909503 | -0.723755 | -21.8716 | 1 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 480 | 58.23380991509278 | -0.578297 | -16.1747 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1045 | 58.360638563081004 | -0.755706 | -20.2963 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1049 | 58.3822084194494 | -0.594774 | -22.2501 | 2 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1061 | 58.68049224120255 | -0.610465 | -20.2738 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1116 | 58.76421747856189 | -0.583896 | -15.9692 | 4 | 18 | 17 | 0.81 | 0.40 | - | yes | Open |
| 487 | 58.95863723810485 | -0.504495 | -10.2032 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 492 | 58.974693798442935 | -0.774617 | -22.1204 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1058 | 59.12153058551491 | -0.618346 | -13.9963 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 483 | 59.12197035768773 | -0.559579 | -17.5314 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 473 | 59.172575797327 | -0.781301 | -24.6413 | 10 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 485 | 59.19387800585095 | -0.592835 | -17.5626 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 495 | 59.26072218810411 | -0.747936 | -9.85485 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 474 | 59.49695670503676 | -0.779613 | -23.305 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 490 | 59.68628364171217 | -0.752681 | -18.5042 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 493 | 60.34995577033395 | -0.820578 | -27.52 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 481 | 60.36685694644978 | -0.601056 | -19.1838 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1053 | 64.16778935268795 | -0.634539 | -19.648 | 1 | 18 | 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
-18.945kcal/mol
Ligand efficiency (LE)
-0.5413kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.460
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
35HA
Physicochemical properties
Molecular weight
478.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.59
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
37.38kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
76.09kcal/mol
Minimised FF energy
38.71kcal/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.