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 (-0.737 kcal/mol/HA)
✓ Good fit quality (FQ -6.70)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (21.5 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-18.432
kcal/mol
LE
-0.737
kcal/mol/HA
Fit Quality
-6.70
FQ (Leeson)
HAC
25
heavy atoms
MW
356
Da
LogP
2.23
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 21.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 24
π–π 2
Clashes 14
Severe clashes 1
| Final rank | 7.352398777778258 | Score | -18.4317 |
|---|---|---|---|
| Inter norm | -0.861217 | Intra norm | 0.104341 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 31.3 | ||
| Residues | A:ALA34;A:ARG59;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;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 | 14 | Native recall | 0.67 |
| Jaccard | 0.61 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2311 | 3.1160178135448215 | -0.886933 | -22.6426 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2266 | 3.3009109990344334 | -0.771742 | -20.5284 | 1 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2259 | 3.492922341685937 | -1.01448 | -23.3759 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2161 | 3.777153167833981 | -1.22625 | -32.2234 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2156 | 4.318860691653812 | -1.10504 | -24.376 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2160 | 4.322382833842899 | -0.93102 | -23.8202 | 3 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2697 | 4.344710715062578 | -0.730464 | -17.6431 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2305 | 4.470993821215696 | -0.99533 | -23.013 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2859 | 4.879978694211175 | -0.880396 | -23.2077 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2850 | 5.0745845199948105 | -0.982715 | -23.1512 | 7 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2158 | 5.299620021190572 | -1.06324 | -26.2372 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1696 | 5.734600080634052 | -0.887602 | -21.1051 | 8 | 18 | 16 | 0.76 | 1.00 | - | no | Open |
| 2263 | 6.083585839561213 | -0.878106 | -20.4949 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2262 | 7.307116047334361 | -0.863164 | -17.675 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2310 | 4.597825653045845 | -0.989786 | -22.1634 | 12 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1693 | 4.634466718800378 | -0.86528 | -21.1269 | 0 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1694 | 4.941961333195032 | -0.854215 | -18.6867 | 4 | 17 | 14 | 0.67 | 0.25 | - | yes | Open |
| 2255 | 5.063279742676437 | -1.1021 | -24.3015 | 6 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2848 | 5.116912139779588 | -0.947626 | -21.9115 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2151 | 5.195975268662219 | -1.34677 | -33.3538 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2159 | 5.40268606994125 | -1.29394 | -35.4595 | 11 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2309 | 5.477613354378612 | -1.03386 | -26.0639 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2852 | 5.763934587842371 | -0.866719 | -22.7731 | 12 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2315 | 5.979751350531798 | -0.884627 | -22.3851 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2150 | 6.131784139044379 | -1.24027 | -29.2668 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2698 | 6.149446255315745 | -0.83098 | -16.2148 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2699 | 6.164468345883977 | -0.769068 | -20.0701 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2308 | 6.253153426214822 | -1.02266 | -22.0713 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2313 | 6.32676712506526 | -0.895484 | -25.3707 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2312 | 6.46196982380152 | -1.04999 | -26.7339 | 15 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2851 | 6.488641715437596 | -0.92096 | -22.0458 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2157 | 6.538367177117299 | -1.16091 | -27.1125 | 9 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2257 | 6.5516031034154665 | -1.05698 | -23.3432 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2692 | 6.644502878033865 | -0.959593 | -23.3189 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2256 | 6.680921284901709 | -0.903 | -21.0665 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2304 | 6.74018410209604 | -1.0249 | -25.1927 | 15 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2694 | 6.881891542076934 | -0.883578 | -19.5865 | 12 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1698 | 6.978943285099711 | -0.809757 | -19.7782 | 2 | 16 | 11 | 0.52 | 0.00 | - | yes | Open |
| 2261 | 6.981018977518304 | -0.792255 | -17.5074 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2703 | 6.995927191212025 | -0.661673 | -17.0396 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2858 | 7.038083433074646 | -0.920466 | -22.9527 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2855 | 7.078355801420884 | -0.881968 | -21.8367 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1695 | 7.127794819314914 | -0.916337 | -18.5209 | 1 | 15 | 13 | 0.62 | 0.00 | - | yes | Open |
| 2154 | 7.310304338966226 | -1.22813 | -30.2025 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1697 | 7.352398777778258 | -0.861217 | -18.4317 | 5 | 16 | 14 | 0.67 | 0.00 | - | yes | Current |
| 2258 | 7.417414384316499 | -0.904906 | -23.6753 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2696 | 7.584661773215487 | -0.843895 | -17.9195 | 11 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2857 | 7.743810824877735 | -0.806387 | -22.4972 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2307 | 7.834922109443684 | -1.00004 | -23.4627 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2314 | 7.971473461198626 | -1.02376 | -26.8634 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2853 | 8.074202097217492 | -0.991814 | -24.7565 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2155 | 8.164723108494345 | -1.31131 | -28.3773 | 11 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2264 | 8.277005922310831 | -0.777174 | -19.5024 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2849 | 8.283082621764063 | -0.969465 | -22.2867 | 12 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2152 | 8.351732031733214 | -1.13325 | -23.3181 | 6 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2265 | 8.43094888666997 | -0.862862 | -22.3796 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2856 | 8.434280091431093 | -0.937641 | -18.4193 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2693 | 8.575683290247046 | -0.809478 | -18.0789 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2695 | 8.60181508740786 | -0.703152 | -18.86 | 4 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2306 | 8.639403580829127 | -1.0718 | -26.3483 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2260 | 8.853529583101354 | -0.943679 | -23.8904 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2854 | 8.88911229689764 | -1.08342 | -24.739 | 13 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2702 | 9.540798408787307 | -0.711734 | -16.7331 | 10 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2700 | 9.721043821260514 | -0.728871 | -17.9387 | 6 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2701 | 10.668134058355779 | -0.712771 | -20.9607 | 7 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2153 | 14.599240275093354 | -1.35261 | -34.5795 | 9 | 20 | 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
-18.432kcal/mol
Ligand efficiency (LE)
-0.7373kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.702
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
356.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.23
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.52kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
71.06kcal/mol
Minimised FF energy
49.54kcal/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.