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 (-0.578 kcal/mol/HA)
✓ Good fit quality (FQ -5.25)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (28.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-14.439
kcal/mol
LE
-0.578
kcal/mol/HA
Fit Quality
-5.25
FQ (Leeson)
HAC
25
heavy atoms
MW
425
Da
LogP
4.27
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 28.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 3
Clashes 8
Severe clashes 1
| Final rank | 7.395879175022918 | Score | -14.4387 |
|---|---|---|---|
| Inter norm | -0.685661 | Intra norm | 0.0372944 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 43.6 | ||
| Residues | A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33 | ||
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 6 |
| IFP residues | A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33 | ||
| Current overlap | 13 | Native recall | 0.62 |
| Jaccard | 0.57 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.40 |
| H-bond same residue+role | 1 | Role recall | 0.25 |
| H-bond same residue | 1 | Residue recall | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2978 | 2.6573192511086043 | -0.856576 | -21.7011 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2434 | 3.0999661757666614 | -0.746741 | -21.0622 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1589 | 3.444163725282558 | -0.932501 | -26.0646 | 6 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2431 | 3.8015273007178823 | -0.718972 | -17.2474 | 5 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1496 | 4.086127147445819 | -0.887711 | -21.0957 | 0 | 16 | 13 | 0.62 | 0.00 | - | no | Open |
| 1893 | 4.373991632779248 | -1.22318 | -30.4239 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2429 | 4.482242150869637 | -0.652814 | -12.2378 | 7 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2981 | 4.560824510692716 | -0.897469 | -21.3923 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1508 | 4.71023321374168 | -0.894407 | -20.6557 | 3 | 17 | 14 | 0.67 | 0.00 | - | no | Open |
| 2979 | 4.789090652396023 | -0.96059 | -17.2806 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 3659 | 4.891778615177825 | -0.745553 | -18.5831 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2433 | 5.166397486740092 | -0.810205 | -15.6724 | 6 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2432 | 5.3480809860374325 | -0.822522 | -16.6029 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1886 | 5.725661996029722 | -1.34039 | -31.3716 | 11 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1992 | 6.283898626181907 | -0.849231 | -19.929 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1892 | 7.398157835594078 | -1.16089 | -29.6409 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1587 | 4.799019037278646 | -0.921953 | -21.2287 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2430 | 5.208712315576868 | -0.807183 | -18.9699 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1987 | 5.277048437231924 | -0.78042 | -15.0352 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1985 | 5.318886004369284 | -0.90329 | -18.7857 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2427 | 5.737365973364164 | -0.864105 | -19.5566 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2428 | 5.755228570560336 | -0.794493 | -16.9883 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3657 | 5.801896343472325 | -0.904535 | -22.1722 | 6 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1995 | 5.810514503057444 | -0.860502 | -22.7308 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3660 | 5.939846011688705 | -0.769226 | -15.6561 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2980 | 6.047548170371906 | -0.964145 | -18.9833 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1506 | 6.0919061570821 | -0.903299 | -20.8941 | 3 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1504 | 6.162004390072832 | -0.864 | -18.2134 | 0 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1890 | 6.221683013372851 | -1.14752 | -28.3494 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3663 | 6.256677129503534 | -0.870543 | -19.0287 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1984 | 6.259498863234724 | -1.0749 | -23.6676 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1502 | 6.294670848935862 | -0.932148 | -17.6708 | 3 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2983 | 6.417371506295322 | -0.957813 | -23.6029 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1500 | 6.458730026927104 | -0.90566 | -18.8169 | 1 | 16 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1883 | 6.474929243904957 | -1.22978 | -28.1127 | 9 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1586 | 6.550753539486426 | -0.772598 | -13.8186 | 1 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1986 | 6.554203393188604 | -0.733246 | -20.9647 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1881 | 6.62252405181371 | -1.3016 | -28.4196 | 9 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2435 | 6.806065561528515 | -0.770146 | -17.4427 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1884 | 6.830176748852818 | -1.35514 | -28.2299 | 10 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2439 | 6.955048694320281 | -0.644389 | -15.4456 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1994 | 6.955843976363754 | -0.8006 | -21.2502 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1585 | 6.994372079879037 | -1.01819 | -25.9156 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1989 | 7.017376741527963 | -0.779731 | -20.7062 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2977 | 7.154638792105131 | -1.00817 | -22.5633 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1503 | 7.187636412409475 | -0.733649 | -16.7729 | 7 | 13 | 11 | 0.52 | 0.25 | - | yes | Open |
| 1505 | 7.21779909400079 | -0.685109 | -13.4635 | 6 | 16 | 14 | 0.67 | 0.75 | - | yes | Open |
| 1497 | 7.2201601650112215 | -0.894659 | -17.1524 | 6 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2426 | 7.280267442979781 | -0.86049 | -18.9861 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1507 | 7.395879175022918 | -0.685661 | -14.4387 | 6 | 15 | 13 | 0.62 | 0.25 | - | yes | Current |
| 2438 | 7.4909972771248166 | -0.62887 | -13.6866 | 5 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3664 | 7.681314754974887 | -0.773598 | -18.3056 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1885 | 7.825552172000676 | -1.06845 | -24.2504 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2982 | 7.847284677792977 | -0.955776 | -21.4716 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1990 | 7.950123225782205 | -0.884038 | -18.2181 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1584 | 7.970651426163031 | -0.907327 | -20.3058 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2436 | 8.002106829152176 | -0.731948 | -18.3173 | 11 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1993 | 8.096589851007936 | -0.766421 | -18.1857 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1590 | 8.115105605428527 | -0.853197 | -22.0312 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1588 | 8.223846822555092 | -1.00306 | -24.4225 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2437 | 8.227838950282566 | -0.631903 | -17.1902 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2976 | 8.257687561743408 | -1.14537 | -25.5199 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1889 | 8.331941216248136 | -1.07615 | -27.1877 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3662 | 8.52528177890643 | -0.709711 | -14.8343 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1583 | 8.567786968595065 | -0.917212 | -20.4485 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1501 | 8.724766338393588 | -0.724677 | -18.1375 | 1 | 15 | 11 | 0.52 | 0.00 | - | yes | Open |
| 1991 | 8.735014978154638 | -1.01511 | -21.8385 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1498 | 8.89273535689196 | -0.936152 | -20.9858 | 3 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1887 | 9.08765968580681 | -1.2348 | -27.8506 | 10 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3661 | 9.088010944216862 | -0.827502 | -16.6309 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1997 | 9.09881939284428 | -0.932007 | -23.1592 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1996 | 9.111340769475152 | -0.850287 | -24.2734 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1891 | 9.323531886321316 | -1.12669 | -31.5928 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1988 | 9.95137161501542 | -0.743086 | -16.4345 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1894 | 10.995289036221148 | -1.32539 | -30.7644 | 14 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3658 | 11.021184408916382 | -0.917446 | -22.622 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1888 | 11.641022801586375 | -1.40944 | -35.236 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1499 | 11.673511262134742 | -0.623311 | -11.234 | 4 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1882 | 12.413268721855454 | -1.41362 | -35.0467 | 13 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1509 | 13.304503627725772 | -0.743418 | -14.5814 | 3 | 15 | 12 | 0.57 | 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
-14.439kcal/mol
Ligand efficiency (LE)
-0.5775kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.250
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
425.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.27
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
28.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
104.27kcal/mol
Minimised FF energy
75.50kcal/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.