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 (-0.767 kcal/mol/HA)
✓ Good fit quality (FQ -7.24)
✗ Very high strain energy (28.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.467
kcal/mol
LE
-0.767
kcal/mol/HA
Fit Quality
-7.24
FQ (Leeson)
HAC
28
heavy atoms
MW
418
Da
LogP
2.07
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 28.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 2
Hydrophobic 18
π–π 5
Clashes 7
Severe clashes 1
| Final rank | 6.748175693603042 | Score | -21.4674 |
|---|---|---|---|
| Inter norm | -0.799103 | Intra norm | 0.0324119 |
| Top1000 | no | Excluded | yes |
| Contacts | 14 | H-bonds | 2 |
| Artifact reason | excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 33.9 | ||
| Residues | A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER227;A:TYR191;A:TYR194;A:VAL237;D:ARG287 | ||
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 8 |
| IFP residues | A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287 | ||
| Current overlap | 13 | Native recall | 0.68 |
| Jaccard | 0.65 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.17 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1183 | 4.107222602345802 | -0.893975 | -26.3636 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 780 | 4.310114286868035 | -0.746611 | -21.1136 | 2 | 11 | 10 | 0.53 | 0.40 | - | no | Open |
| 1185 | 4.368055549992078 | -0.895924 | -22.2016 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2314 | 4.446058904908379 | -1.00161 | -26.9265 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1457 | 4.530359753900721 | -0.830412 | -24.3823 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1692 | 4.573223817812652 | -0.81352 | -21.4298 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 967 | 4.579835624824811 | -1.0248 | -29.6345 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2223 | 4.703947621176939 | -0.968056 | -25.0636 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2311 | 4.722486495423977 | -1.03572 | -30.7429 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1695 | 4.9188917867731865 | -0.5859 | -16.2821 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1527 | 5.130356628353788 | -0.730803 | -18.7173 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1091 | 5.1793088820541175 | -0.950574 | -21.477 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2225 | 5.239115387142853 | -0.967626 | -25.1873 | 6 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 1187 | 5.328735276099935 | -0.833224 | -19.9999 | 7 | 16 | 1 | 0.05 | 0.00 | - | no | Open |
| 1693 | 5.887829999852902 | -0.897972 | -24.0584 | 9 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1113 | 5.989144464753786 | -0.835605 | -25.348 | 12 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1300 | 6.422863995495809 | -0.839408 | -22.506 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2310 | 6.425808547840818 | -1.07446 | -31.7967 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1696 | 6.573880436461069 | -0.684294 | -17.2906 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2313 | 7.05833752037978 | -0.997062 | -26.717 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2224 | 5.42262853429312 | -1.0956 | -28.7016 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1301 | 5.949838216117512 | -0.816615 | -21.9549 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 966 | 6.240581803249356 | -1.14413 | -27.414 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1455 | 6.400891123327748 | -0.825342 | -20.9157 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 779 | 6.748175693603042 | -0.799103 | -21.4674 | 2 | 14 | 13 | 0.68 | 0.20 | - | yes | Current |
| 782 | 6.886988923105296 | -0.805243 | -22.6968 | 3 | 13 | 12 | 0.63 | 0.00 | - | yes | Open |
| 1297 | 6.887916764876564 | -0.83305 | -21.1428 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1094 | 6.982788040471589 | -1.03198 | -25.8263 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1458 | 7.0661586685314415 | -0.830217 | -23.1571 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 781 | 7.240063388113727 | -0.715664 | -17.3983 | 0 | 14 | 13 | 0.68 | 0.00 | - | yes | Open |
| 778 | 7.251990641977754 | -0.881455 | -21.5148 | 2 | 14 | 13 | 0.68 | 0.00 | - | yes | Open |
| 1525 | 7.3650263235655915 | -0.753436 | -19.3121 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1184 | 7.411948098298765 | -0.805118 | -25.0536 | 3 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1186 | 7.912492377493977 | -0.897031 | -24.2894 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1298 | 8.131845048413487 | -0.851135 | -24.9989 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1456 | 8.141043525566337 | -0.746053 | -23.4542 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1114 | 8.443115163519423 | -0.863333 | -19.4415 | 12 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1092 | 8.729708644923598 | -1.14211 | -28.3738 | 10 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 968 | 8.773812959872656 | -1.16017 | -29.6884 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1096 | 8.943256909042997 | -1.02507 | -27.7034 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1095 | 8.958570486627167 | -1.14919 | -28.6493 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1299 | 9.031237791641463 | -0.690555 | -18.81 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1188 | 9.514858502674816 | -0.81532 | -23.6158 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1090 | 9.545977987283585 | -1.00922 | -28.7155 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1694 | 9.562730643215906 | -0.579614 | -10.1619 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2221 | 10.125312739945285 | -0.934292 | -24.9099 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1115 | 10.192392669187186 | -0.783884 | -20.1898 | 12 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2315 | 10.373879573784226 | -0.879167 | -22.5141 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1526 | 10.430905658089616 | -0.752904 | -22.4782 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1528 | 10.63493706127975 | -0.726419 | -21.718 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2222 | 11.066876063032872 | -1.08588 | -32.6559 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2312 | 11.149670267083668 | -1.02575 | -27.6279 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 783 | 11.742419802341479 | -0.751794 | -20.0337 | 0 | 13 | 13 | 0.68 | 0.00 | - | yes | Open |
| 1112 | 12.174503846939073 | -0.94018 | -23.463 | 14 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1093 | 14.207637008551535 | -1.16308 | -28.112 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1529 | 15.96599472339039 | -0.696405 | -19.6045 | 11 | 15 | 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
-21.467kcal/mol
Ligand efficiency (LE)
-0.7667kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.238
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
417.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.07
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
28.36kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
2.25kcal/mol
Minimised FF energy
-26.10kcal/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.