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.
✓ Good fit quality (FQ -1.67)
✓ Strong H-bond network (9 bonds)
✗ Very high strain energy (52.4 kcal/mol)
✗ Low LE (-0.147 kcal/mol/HA)
✗ Geometry warnings
ℹ SASA not computed
Score
-8.810
kcal/mol
LE
-0.147
kcal/mol/HA
Fit Quality
-1.67
FQ (Leeson)
HAC
60
heavy atoms
MW
825
Da
LogP
4.84
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: weak
Geometry reliability: low
Reason: geometry warning, clashes, strain 52.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 9
Hydrophobic 24
π–π 1
Clashes 21
Severe clashes 2
| Final rank | 64.3877175264769 | Score | -8.81046 |
|---|---|---|---|
| Inter norm | -0.345809 | Intra norm | 0.193223 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 9 |
| Artifact reason | excluded; geometry warning; 30 clashes; 2 protein clashes | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TRP25;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 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 469 | 11.215169442955464 | -0.305481 | 2.67049 | 3 | 21 | 16 | 0.76 | 0.00 | - | no | Open |
| 478 | 11.799728314700156 | -0.325855 | 2.01097 | 6 | 21 | 16 | 0.76 | 0.40 | - | no | Open |
| 474 | 12.035505012533827 | -0.310831 | 12.9749 | 5 | 20 | 14 | 0.67 | 0.00 | - | no | Open |
| 458 | 12.158524733706225 | -0.365737 | 12.4591 | 3 | 20 | 16 | 0.76 | 0.20 | - | no | Open |
| 489 | 11.869210022018255 | -0.277019 | 0.370979 | 6 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 450 | 12.745969117010029 | -0.396642 | 13.821 | 6 | 20 | 12 | 0.57 | 0.40 | - | yes | Open |
| 473 | 16.318390939116295 | -0.288104 | 9.15545 | 4 | 21 | 16 | 0.76 | 0.00 | - | yes | Open |
| 476 | 59.4947295894284 | -0.332394 | -2.86755 | 3 | 25 | 17 | 0.81 | 0.20 | - | yes | Open |
| 477 | 60.31643855688088 | -0.349099 | 0.715941 | 8 | 20 | 15 | 0.71 | 0.40 | - | yes | Open |
| 441 | 60.853664337069304 | -0.417308 | -4.45112 | 7 | 21 | 17 | 0.81 | 0.40 | - | yes | Open |
| 475 | 60.85708625703817 | -0.383244 | 7.21945 | 9 | 21 | 16 | 0.76 | 0.40 | - | yes | Open |
| 456 | 60.94075088738782 | -0.339654 | 15.2857 | 6 | 23 | 18 | 0.86 | 0.40 | - | yes | Open |
| 465 | 61.00868027830793 | -0.344222 | 18.6269 | 4 | 21 | 16 | 0.76 | 0.20 | - | yes | Open |
| 466 | 61.06155607540707 | -0.308922 | 16.5728 | 5 | 21 | 15 | 0.71 | 0.20 | - | yes | Open |
| 454 | 61.068715776957944 | -0.290792 | 15.9018 | 4 | 21 | 16 | 0.76 | 0.00 | - | yes | Open |
| 487 | 61.38144741258029 | -0.375149 | -3.78292 | 10 | 23 | 17 | 0.81 | 0.80 | - | yes | Open |
| 447 | 61.43805343602835 | -0.313854 | 7.45581 | 9 | 22 | 16 | 0.76 | 0.60 | - | yes | Open |
| 468 | 61.50956477807152 | -0.36397 | 1.35942 | 5 | 16 | 11 | 0.52 | 0.00 | - | yes | Open |
| 462 | 61.55814500199482 | -0.350441 | -7.31564 | 3 | 21 | 15 | 0.71 | 0.20 | - | yes | Open |
| 452 | 61.680983582547 | -0.329192 | 11.5596 | 4 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 448 | 61.76265350114218 | -0.448541 | -7.69761 | 7 | 21 | 15 | 0.71 | 0.40 | - | yes | Open |
| 451 | 62.26728472684085 | -0.283189 | 2.54268 | 6 | 21 | 17 | 0.81 | 0.60 | - | yes | Open |
| 490 | 62.436458060225235 | -0.374845 | 1.97772 | 8 | 23 | 16 | 0.76 | 0.40 | - | yes | Open |
| 488 | 62.48692994158681 | -0.258344 | -1.2978 | 6 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 484 | 62.64141865829895 | -0.415386 | -2.84301 | 10 | 23 | 20 | 0.95 | 0.80 | - | yes | Open |
| 482 | 62.7293827038899 | -0.274193 | 12.398 | 6 | 23 | 17 | 0.81 | 0.00 | - | yes | Open |
| 491 | 62.90038412883165 | -0.278863 | 17.1605 | 7 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 479 | 62.9670674841489 | -0.217894 | 14.6293 | 10 | 18 | 10 | 0.48 | 0.00 | - | yes | Open |
| 494 | 62.99626791396357 | -0.361741 | -11.235 | 4 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 443 | 63.36271421210965 | -0.325897 | 11.0302 | 5 | 21 | 17 | 0.81 | 0.40 | - | yes | Open |
| 485 | 63.6163036982759 | -0.353504 | -5.24403 | 8 | 23 | 17 | 0.81 | 0.40 | - | yes | Open |
| 483 | 63.80050444608369 | -0.310338 | -4.04487 | 6 | 22 | 17 | 0.81 | 0.40 | - | yes | Open |
| 493 | 63.8337714110143 | -0.313296 | 1.11714 | 5 | 18 | 13 | 0.62 | 0.20 | - | yes | Open |
| 442 | 63.93561665711128 | -0.353627 | 11.009 | 5 | 16 | 8 | 0.38 | 0.00 | - | yes | Open |
| 495 | 63.94996175005202 | -0.31196 | 16.7096 | 7 | 21 | 15 | 0.71 | 0.60 | - | yes | Open |
| 480 | 64.13751203194342 | -0.348498 | 13.1769 | 11 | 23 | 17 | 0.81 | 0.20 | - | yes | Open |
| 459 | 64.2643656614899 | -0.309283 | 19.6921 | 5 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 492 | 64.28544564716148 | -0.34092 | 6.58227 | 7 | 21 | 14 | 0.67 | 0.20 | - | yes | Open |
| 455 | 64.3877175264769 | -0.345809 | -8.81046 | 9 | 20 | 16 | 0.76 | 0.20 | - | yes | Current |
| 481 | 64.41743436439637 | -0.293034 | 10.8408 | 7 | 18 | 12 | 0.57 | 0.20 | - | yes | Open |
| 472 | 64.58532253030802 | -0.31561 | -10.7602 | 7 | 20 | 18 | 0.86 | 0.40 | - | yes | Open |
| 446 | 64.76763141006452 | -0.331576 | -3.13967 | 5 | 21 | 17 | 0.81 | 0.40 | - | yes | Open |
| 445 | 64.85094618482225 | -0.313782 | 1.35451 | 8 | 22 | 18 | 0.86 | 0.80 | - | yes | Open |
| 463 | 65.09899456204903 | -0.364085 | 2.84872 | 7 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 449 | 65.30556606367328 | -0.415917 | 2.5007 | 6 | 21 | 15 | 0.71 | 0.40 | - | yes | Open |
| 486 | 65.33046498366213 | -0.313633 | 16.297 | 9 | 20 | 15 | 0.71 | 0.40 | - | yes | Open |
| 467 | 66.19944426778687 | -0.30695 | 21.938 | 9 | 18 | 10 | 0.48 | 0.20 | - | yes | Open |
| 453 | 66.44111903403031 | -0.357001 | 9.11089 | 4 | 22 | 16 | 0.76 | 0.20 | - | yes | Open |
| 471 | 66.85955275062308 | -0.364771 | -9.23083 | 11 | 22 | 19 | 0.90 | 0.60 | - | yes | Open |
| 464 | 66.88268456431221 | -0.317692 | -11.8769 | 6 | 21 | 17 | 0.81 | 0.40 | - | yes | Open |
| 460 | 66.97772335208691 | -0.388262 | 17.611 | 8 | 18 | 9 | 0.43 | 0.20 | - | yes | Open |
| 457 | 67.79774812450344 | -0.287986 | -1.4533 | 4 | 26 | 18 | 0.86 | 0.20 | - | yes | Open |
| 470 | 69.40117935445267 | -0.357488 | 3.97965 | 9 | 20 | 17 | 0.81 | 0.40 | - | yes | Open |
| 444 | 70.09718014520116 | -0.324613 | 17.8211 | 7 | 24 | 18 | 0.86 | 0.40 | - | yes | Open |
| 461 | 77.2292636180268 | -0.355908 | 4.29603 | 8 | 21 | 16 | 0.76 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-8.810kcal/mol
Ligand efficiency (LE)
-0.1468kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-1.672
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
60HA
Physicochemical properties
Molecular weight
824.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.84
Lipinski: ≤ 5
Rotatable bonds
12
Conformational strain (MMFF94s)
Strain energy (ΔE)
52.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
136.19kcal/mol
Minimised FF energy
83.79kcal/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.