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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.157 kcal/mol/HA)
✓ Good fit quality (FQ -9.48)
✓ Good H-bonds (4 bonds)
✗ High strain energy (10.2 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-21.973
kcal/mol
LE
-1.157
kcal/mol/HA
Fit Quality
-9.48
FQ (Leeson)
HAC
19
heavy atoms
MW
279
Da
LogP
2.90
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 10.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 4
Hydrophobic 16
π–π 4
Clashes 9
Severe clashes 2
| Final rank | 7.314232934411427 | Score | -21.9728 |
|---|---|---|---|
| Inter norm | -1.25071 | Intra norm | 0.0942447 |
| Top1000 | no | Excluded | yes |
| Contacts | 12 | H-bonds | 4 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 2 protein clashes; moderate strain Δ 17.2 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194 | ||
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 | 12 | Native recall | 0.63 |
| Jaccard | 0.63 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.33 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 2 | Residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1407 | 2.4625749685866216 | -1.11741 | -17.1394 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1409 | 2.776678858912309 | -1.0458 | -19.7622 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1730 | 3.0960118747393324 | -1.12971 | -18.6955 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1540 | 3.627465031525345 | -1.32141 | -16.8737 | 8 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 975 | 3.805268918581187 | -1.29961 | -22.2216 | 5 | 10 | 10 | 0.53 | 0.40 | - | no | Open |
| 1737 | 4.248180277766373 | -1.18981 | -20.2759 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1735 | 4.255528952590643 | -1.05892 | -20.6977 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1538 | 4.455295501347216 | -1.22865 | -17.5208 | 7 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1534 | 4.539884544135903 | -0.939939 | -14.4739 | 7 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1532 | 4.930316702360678 | -1.25866 | -18.0955 | 7 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1732 | 4.711483317252592 | -1.1992 | -19.3909 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 967 | 4.818202332657728 | -1.23241 | -17.7527 | 5 | 11 | 11 | 0.58 | 0.40 | - | yes | Open |
| 1539 | 4.902295929757719 | -1.2282 | -19.9476 | 9 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1734 | 5.103799083983336 | -1.08859 | -19.042 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 968 | 5.2183379039221185 | -1.27106 | -21.279 | 4 | 11 | 11 | 0.58 | 0.20 | - | yes | Open |
| 1736 | 5.241225146046268 | -1.25046 | -12.4766 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1728 | 5.878697447266207 | -1.22688 | -20.2527 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1410 | 6.375380320201811 | -0.831467 | -9.41655 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1729 | 6.413487345342728 | -1.28583 | -23.0255 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 970 | 6.622115770097823 | -1.06519 | -20.2285 | 3 | 11 | 11 | 0.58 | 0.20 | - | yes | Open |
| 1535 | 6.735693126980601 | -1.07976 | -17.816 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1403 | 6.757055406283792 | -1.23151 | -19.003 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1533 | 6.821573892701443 | -1.38191 | -21.767 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1411 | 6.908365173494188 | -1.324 | -15.5083 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1733 | 7.121877136386508 | -1.11826 | -20.6865 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 969 | 7.139189622390264 | -1.25255 | -21.2701 | 7 | 10 | 10 | 0.53 | 0.20 | - | yes | Open |
| 1536 | 7.22608008345386 | -1.25222 | -19.8381 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 976 | 7.314232934411427 | -1.25071 | -21.9728 | 4 | 12 | 12 | 0.63 | 0.20 | - | yes | Current |
| 1541 | 7.3226227624616405 | -1.25353 | -20.6531 | 9 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1412 | 7.356448389414431 | -1.45975 | -25.5076 | 10 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 974 | 7.443113658378174 | -1.087 | -17.5461 | 5 | 13 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1731 | 7.845538713315338 | -1.27388 | -21.8943 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 972 | 8.065574051397995 | -1.31937 | -22.3757 | 8 | 12 | 12 | 0.63 | 0.40 | - | yes | Open |
| 1405 | 8.532090268684003 | -1.23801 | -18.9195 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 971 | 8.587825449594714 | -1.24614 | -16.8635 | 6 | 12 | 12 | 0.63 | 0.40 | - | yes | Open |
| 1404 | 8.763868153241658 | -1.20652 | -21.3875 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1408 | 9.102339033923183 | -1.05313 | -17.6824 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1537 | 9.11692321098314 | -1.25016 | -20.2207 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 973 | 10.123235766659107 | -1.1868 | -19.8511 | 7 | 11 | 11 | 0.58 | 0.40 | - | yes | Open |
| 1406 | 10.277603036147854 | -0.978372 | -10.4977 | 6 | 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
-21.973kcal/mol
Ligand efficiency (LE)
-1.1565kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.479
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
278.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.90
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
53.62kcal/mol
Minimised FF energy
43.45kcal/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.