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 LE (-0.325 kcal/mol/HA)
✓ Good fit quality (FQ -3.14)
✓ Strong H-bond network (10 bonds)
✗ Very high strain energy (62.9 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-9.752
kcal/mol
LE
-0.325
kcal/mol/HA
Fit Quality
-3.14
FQ (Leeson)
HAC
30
heavy atoms
MW
439
Da
LogP
1.07
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: good
Geometry reliability: low
Reason: geometry warning, clashes, strain 62.9 kcal/mol
Interaction summary
Collapsible panels
H-bonds 10
Hydrophobic 17
π–π 1
Clashes 23
Severe clashes 3
| Final rank | 16.73134085960009 | Score | -9.75152 |
|---|---|---|---|
| Inter norm | -0.688391 | Intra norm | 0.36334 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 10 |
| Artifact reason | excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 83.1 | ||
| Residues | A:ALA10;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;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 | 0.81 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| H-bond same residue+role | 0 | Role recall | 0.00 |
| H-bond same residue | 0 | Residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 3124 | 6.295877370067094 | -0.696451 | -19.2727 | 9 | 17 | 16 | 0.76 | 0.80 | - | no | Open |
| 2473 | 6.808133998607078 | -0.551673 | -16.8671 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 3130 | 6.9632946252033925 | -0.697498 | -18.0306 | 5 | 15 | 15 | 0.71 | 0.20 | - | no | Open |
| 2571 | 7.285680141355931 | -0.586634 | -17.9143 | 8 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2472 | 7.324207501762537 | -0.537004 | -17.4321 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3127 | 7.599707419109729 | -0.772785 | -23.3363 | 7 | 21 | 21 | 1.00 | 0.60 | - | no | Open |
| 2459 | 7.638570477503393 | -0.522016 | -14.1117 | 6 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 2575 | 7.9557076002846685 | -0.599059 | -12.7707 | 12 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 3790 | 8.218506015259742 | -0.640782 | -18.7051 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2474 | 8.219299935155892 | -0.631142 | -19.3098 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3123 | 8.483886171404388 | -0.72105 | -19.2432 | 7 | 19 | 16 | 0.76 | 0.20 | - | no | Open |
| 2464 | 9.54791973399677 | -0.672014 | -18.6638 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2460 | 9.564310511207653 | -1.0006 | -26.7683 | 16 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2569 | 9.686072297210382 | -0.652432 | -16.1623 | 12 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2572 | 8.611183229365924 | -0.648299 | -14.0161 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2458 | 8.76445757426265 | -0.575363 | -10.3554 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3135 | 9.425864072156948 | -0.743025 | -19.5187 | 8 | 19 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2475 | 9.472434729527537 | -0.596083 | -18.6023 | 5 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2462 | 9.476793846257072 | -0.540963 | -16.486 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3796 | 9.491523492956123 | -0.651175 | -18.3293 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2460 | 9.503668501326196 | -0.650167 | -17.2135 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3120 | 9.61925820766485 | -0.666055 | -19.2666 | 5 | 18 | 18 | 0.86 | 0.60 | - | yes | Open |
| 3793 | 9.707636213929204 | -0.649512 | -18.2449 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3121 | 9.824051642108731 | -0.794231 | -18.6003 | 5 | 15 | 12 | 0.57 | 0.00 | - | yes | Open |
| 2469 | 9.83287477938047 | -0.722846 | -19.1394 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2470 | 9.83499808974204 | -0.540844 | -14.8691 | 10 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2456 | 9.958279159402338 | -0.592806 | -16.1706 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2467 | 10.059031063840727 | -0.80553 | -17.4705 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3129 | 10.161690480018477 | -0.671008 | -15.7662 | 6 | 20 | 16 | 0.76 | 0.40 | - | yes | Open |
| 2463 | 10.239972077468863 | -0.663342 | -16.5444 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3785 | 10.410123649233253 | -0.662548 | -14.1279 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2472 | 10.63971532852515 | -0.82369 | -17.3772 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3789 | 10.70830765809999 | -0.646223 | -16.5686 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2468 | 10.72351950907359 | -0.572984 | -12.7477 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3125 | 10.737835877975314 | -0.858251 | -17.4184 | 6 | 18 | 17 | 0.81 | 0.20 | - | yes | Open |
| 2465 | 10.766295096421096 | -0.625046 | -17.6566 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3783 | 10.845311364917691 | -0.651721 | -23.9081 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2467 | 10.99313623388659 | -0.503446 | -12.4903 | 12 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3786 | 11.028169552966563 | -0.914409 | -20.3444 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2462 | 11.02970951423594 | -0.939282 | -16.8838 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2478 | 11.050864156103948 | -1.02922 | -26.6538 | 16 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3134 | 11.061852578648924 | -0.676695 | -19.1869 | 8 | 15 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2466 | 11.255004512884282 | -1.00623 | -24.9449 | 15 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3128 | 11.292919671388965 | -0.669744 | -13.2971 | 7 | 18 | 16 | 0.76 | 0.20 | - | yes | Open |
| 3126 | 11.308001891821279 | -0.655425 | -19.9645 | 8 | 15 | 14 | 0.67 | 0.20 | - | yes | Open |
| 3791 | 11.356284987679011 | -0.692612 | -18.3684 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2570 | 11.445046643045393 | -0.937785 | -28.2148 | 10 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3794 | 11.52310240780739 | -0.646738 | -10.854 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3798 | 11.549969744463542 | -0.692871 | -21.6505 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2576 | 11.558628341217677 | -0.800992 | -23.7782 | 11 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2573 | 11.609385264679847 | -0.803779 | -19.9608 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2577 | 11.62334496488648 | -0.66847 | -13.3651 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3133 | 11.794460599093012 | -0.743281 | -20.9552 | 7 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 3132 | 11.958818467076998 | -0.731221 | -14.0359 | 11 | 18 | 18 | 0.86 | 0.80 | - | yes | Open |
| 2471 | 12.018985593565697 | -0.568975 | -15.8006 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2578 | 12.030161604755897 | -0.948154 | -25.0121 | 11 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2464 | 12.067519576840764 | -1.03684 | -25.0444 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2568 | 12.076405498362949 | -0.785222 | -14.8026 | 10 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2563 | 12.086507602404822 | -0.810112 | -21.8885 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2466 | 12.225317229079625 | -0.55098 | -17.001 | 7 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2562 | 12.41167513344388 | -0.927457 | -26.947 | 10 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3131 | 12.461876513843908 | -0.72109 | -20.3585 | 8 | 17 | 13 | 0.62 | 0.00 | - | yes | Open |
| 2470 | 12.492296588734252 | -0.945234 | -26.8733 | 14 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2469 | 12.625113292161394 | -0.997166 | -25.6855 | 14 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3792 | 12.633348515045277 | -0.698461 | -12.5926 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3788 | 12.795045619607112 | -0.783584 | -18.9299 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2561 | 12.845143688204033 | -0.753363 | -20.9285 | 9 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3784 | 12.847681546217828 | -0.786836 | -22.1847 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2476 | 12.876698519527642 | -0.752541 | -15.4204 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3795 | 13.08187952988852 | -0.726788 | -17.0065 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2474 | 13.198876154414352 | -0.923164 | -28.3825 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2477 | 13.20206426322922 | -0.787341 | -16.0805 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2479 | 13.207830179132879 | -1.01849 | -27.3883 | 16 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3787 | 13.264504310221655 | -0.58424 | -19.7332 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2565 | 13.465062290098023 | -0.883083 | -23.9766 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2473 | 13.877809610020845 | -0.860078 | -21.8126 | 16 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2457 | 14.093545067326719 | -0.66659 | -17.3631 | 12 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2574 | 14.121754603381422 | -0.99373 | -21.2529 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2468 | 14.415133278053776 | -0.873247 | -18.5513 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2580 | 14.540112176663769 | -0.835537 | -22.3016 | 11 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2461 | 14.652464383062 | -0.992007 | -27.4865 | 13 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2564 | 14.733142181430566 | -0.966448 | -17.5877 | 12 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2567 | 14.766486258898281 | -0.837556 | -18.3578 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2461 | 15.062455708847455 | -0.70897 | -14.8086 | 13 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3797 | 15.241262854262974 | -0.621283 | -16.8765 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2471 | 16.05996121946078 | -0.975885 | -25.9831 | 12 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2465 | 16.728695882517684 | -0.831688 | -18.7577 | 13 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3122 | 16.73134085960009 | -0.688391 | -9.75152 | 10 | 17 | 17 | 0.81 | 0.00 | - | yes | Current |
| 2579 | 16.913522661048972 | -0.772962 | -19.5654 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2566 | 16.96788739397944 | -1.08753 | -25.5876 | 11 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2475 | 17.55834171012527 | -0.838536 | -19.6294 | 16 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2463 | 20.21088384240141 | -0.727952 | -13.7406 | 16 | 16 | 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
-9.752kcal/mol
Ligand efficiency (LE)
-0.3251kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.136
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
439.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.07
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
62.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
81.04kcal/mol
Minimised FF energy
18.14kcal/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.