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 (-0.777 kcal/mol/HA)
✓ Good fit quality (FQ -7.16)
✓ Good H-bonds (5 bonds)
✗ High strain energy (12.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-20.202
kcal/mol
LE
-0.777
kcal/mol/HA
Fit Quality
-7.16
FQ (Leeson)
HAC
26
heavy atoms
MW
366
Da
LogP
4.23
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 12.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 19
π–π 5
Clashes 11
Severe clashes 0
| Final rank | 4.505906737667194 | Score | -20.2019 |
|---|---|---|---|
| Inter norm | -0.877934 | Intra norm | 0.100939 |
| Top1000 | no | Excluded | no |
| Contacts | 11 | H-bonds | 5 |
| Artifact reason | geometry warning; 9 clashes; 11 protein contact clashes; moderate strain Δ 13.4 | ||
| Residues | A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;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 | 11 | Native recall | 0.58 |
| Jaccard | 0.58 | RMSD | - |
| H-bond strict | 2 | Strict recall | 0.33 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1004 | 2.7321442019059194 | -0.929712 | -20.9222 | 3 | 13 | 12 | 0.63 | 0.20 | - | no | Open |
| 998 | 3.217065971274143 | -0.822818 | -16.7645 | 4 | 11 | 10 | 0.53 | 0.20 | - | no | Open |
| 1596 | 3.3217342758280974 | -0.812789 | -19.3448 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1828 | 3.3917075136840626 | -0.686684 | -13.7114 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1831 | 3.6174406505993053 | -0.616915 | -13.9713 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1827 | 3.7660159603955314 | -0.811287 | -16.4388 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1832 | 3.8738824369259746 | -0.812082 | -19.8032 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1825 | 4.421221127604055 | -0.82922 | -15.0282 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 997 | 4.505906737667194 | -0.877934 | -20.2019 | 5 | 11 | 11 | 0.58 | 0.20 | - | no | Current |
| 1829 | 4.579631499001472 | -0.617457 | -10.1105 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1830 | 5.442888625046467 | -0.641004 | -16.3066 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1001 | 6.011635980547557 | -0.755033 | -13.3649 | 4 | 12 | 12 | 0.63 | 0.20 | - | no | Open |
| 1000 | 3.8053570410231075 | -0.722522 | -17.9164 | 3 | 12 | 11 | 0.58 | 0.20 | - | yes | Open |
| 1002 | 5.3034617027221955 | -0.59677 | -16.519 | 3 | 11 | 10 | 0.53 | 0.20 | - | yes | Open |
| 1826 | 6.177475935296772 | -0.871034 | -21.0438 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 999 | 6.255106320761376 | -0.895117 | -14.8883 | 5 | 12 | 12 | 0.63 | 0.20 | - | yes | Open |
| 1003 | 6.3169709936453495 | -0.776818 | -17.1567 | 4 | 11 | 11 | 0.58 | 0.40 | - | yes | Open |
| 1593 | 6.9504344404425185 | -0.616528 | -13.9024 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1597 | 7.344669641276774 | -0.662106 | -14.1302 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1594 | 7.56946008216643 | -0.741196 | -18.7738 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1598 | 8.251053045453684 | -0.645385 | -18.7178 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1595 | 8.379154907086694 | -0.85695 | -18.8758 | 6 | 12 | 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
-20.202kcal/mol
Ligand efficiency (LE)
-0.7770kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.159
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
366.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.23
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
74.93kcal/mol
Minimised FF energy
62.63kcal/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.