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 (-0.792 kcal/mol/HA)
✓ Good fit quality (FQ -7.10)
✓ Strong H-bond network (6 bonds)
✗ Very high strain energy (26.8 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-19.013
kcal/mol
LE
-0.792
kcal/mol/HA
Fit Quality
-7.10
FQ (Leeson)
HAC
24
heavy atoms
MW
347
Da
LogP
3.09
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 26.8 kcal/mol
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 2
Clashes 12
Severe clashes 4
| Final rank | 58.93690111924121 | Score | -19.0133 |
|---|---|---|---|
| Inter norm | -1.09084 | Intra norm | 0.298622 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 6 clashes; 4 protein clashes | ||
| Residues | A:ALA10;A:ARG29;A:GLU31;A:ILE139;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:THR57;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9 | ||
Protein summary
200 residues
| Protein target | T02 | Atoms | 3128 |
|---|---|---|---|
| Residues | 200 | Chains | 2 |
| Residue summary | LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5SD8 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 5 |
| IFP residues | A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9 | ||
| Current overlap | 14 | Native recall | 0.67 |
| Jaccard | 0.52 | RMSD | - |
| H-bond strict | 0 | Strict recall | 0.00 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2361 | 2.642391556092351 | -1.08421 | -24.2553 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2377 | 3.0847262894230623 | -0.936801 | -20.5324 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 3113 | 3.0862666378751547 | -0.801731 | -23.7177 | 2 | 15 | 12 | 0.57 | 0.20 | - | no | Open |
| 3109 | 3.2011600700201654 | -0.895269 | -17.3558 | 4 | 15 | 15 | 0.71 | 0.00 | - | no | Open |
| 3111 | 3.7143422804367354 | -0.847449 | -12.7065 | 4 | 13 | 10 | 0.48 | 0.00 | - | no | Open |
| 2366 | 3.8033032125611186 | -0.85915 | -21.7021 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 3118 | 4.064085597232605 | -0.855408 | -21.0451 | 8 | 12 | 10 | 0.48 | 0.20 | - | no | Open |
| 2368 | 4.103150209615547 | -1.03125 | -21.0351 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 3107 | 4.182616609696182 | -0.835301 | -18.9574 | 3 | 17 | 15 | 0.71 | 0.20 | - | no | Open |
| 2370 | 4.215013281076551 | -0.777279 | -19.1983 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 3092 | 4.264449271920435 | -1.00382 | -20.4576 | 4 | 15 | 14 | 0.67 | 0.00 | - | no | Open |
| 3100 | 4.5500462891267 | -1.05268 | -23.3177 | 5 | 15 | 14 | 0.67 | 0.00 | - | no | Open |
| 2385 | 4.565499262682632 | -0.870308 | -12.1655 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2364 | 4.73816638376559 | -1.17705 | -25.785 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2374 | 5.084650160114013 | -0.792937 | -21.4199 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3102 | 6.069726387336095 | -0.909417 | -20.4435 | 7 | 16 | 13 | 0.62 | 0.20 | - | no | Open |
| 3117 | 4.257618087720082 | -0.779462 | -18.2621 | 2 | 14 | 11 | 0.52 | 0.20 | - | yes | Open |
| 3114 | 4.7594507717229515 | -0.893538 | -16.9539 | 3 | 18 | 18 | 0.86 | 0.40 | - | yes | Open |
| 2381 | 5.223220068930895 | -0.849211 | -20.1333 | 7 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2362 | 5.368145202224633 | -0.811277 | -21.3993 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2382 | 5.3813396468253 | -0.738315 | -18.1097 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3091 | 5.597732107186664 | -0.88155 | -17.3615 | 5 | 17 | 17 | 0.81 | 0.40 | - | yes | Open |
| 2376 | 5.617465286261078 | -0.955243 | -19.6882 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2358 | 6.162561860598557 | -0.930277 | -23.6001 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2360 | 6.30199522402905 | -0.952047 | -17.8857 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3110 | 6.506455173352696 | -0.809296 | -20.2812 | 2 | 14 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2356 | 6.534442105429294 | -1.11119 | -19.8977 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3115 | 6.582915319416958 | -0.808407 | -13.8727 | 2 | 16 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2387 | 6.768099827717753 | -0.858196 | -10.9932 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3116 | 6.796919932549222 | -0.980284 | -18.7617 | 7 | 17 | 14 | 0.67 | 0.20 | - | yes | Open |
| 3098 | 6.860304210035546 | -0.986104 | -20.2543 | 5 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2357 | 6.929679666317568 | -1.04571 | -25.3287 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3088 | 6.9959233868958055 | -1.13412 | -21.6702 | 7 | 20 | 14 | 0.67 | 0.20 | - | yes | Open |
| 3089 | 7.072232122494199 | -1.11262 | -20.5295 | 6 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2367 | 7.194076921823904 | -0.818615 | -19.215 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3099 | 7.210870511128364 | -0.860381 | -14.8079 | 3 | 13 | 13 | 0.62 | 0.00 | - | yes | Open |
| 3104 | 7.347475871563386 | -1.01476 | -19.0691 | 5 | 16 | 11 | 0.52 | 0.20 | - | yes | Open |
| 3101 | 7.583090992376858 | -1.01822 | -22.4922 | 5 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2372 | 7.606894973088799 | -1.00705 | -17.6956 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3095 | 7.695347642399991 | -0.934039 | -17.8007 | 5 | 14 | 9 | 0.43 | 0.20 | - | yes | Open |
| 2379 | 8.211544443732677 | -0.840584 | -11.9803 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2373 | 8.245149025666347 | -1.01317 | -24.4354 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3094 | 8.41398393343678 | -1.02771 | -19.0095 | 5 | 14 | 10 | 0.48 | 0.20 | - | yes | Open |
| 2383 | 8.465535131549574 | -0.803696 | -15.5832 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3106 | 8.851696824845943 | -0.873453 | -19.2258 | 4 | 14 | 10 | 0.48 | 0.20 | - | yes | Open |
| 2384 | 9.065168534399685 | -0.9481 | -17.3047 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2369 | 9.663449305627827 | -1.05659 | -23.7459 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3096 | 10.287539718181135 | -1.07343 | -22.4268 | 6 | 19 | 13 | 0.62 | 0.20 | - | yes | Open |
| 3090 | 54.94432689332404 | -0.966516 | -23.3901 | 8 | 16 | 13 | 0.62 | 0.20 | - | yes | Open |
| 3108 | 56.228378513496956 | -1.1085 | -25.79 | 5 | 21 | 16 | 0.76 | 0.20 | - | yes | Open |
| 3103 | 56.391546222976714 | -0.874769 | -18.1241 | 6 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 3119 | 56.50234080719746 | -0.931231 | -18.3354 | 6 | 15 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2365 | 57.11957709565348 | -1.16568 | -23.7623 | 4 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3105 | 57.54477525103374 | -1.08453 | -21.2463 | 6 | 20 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2380 | 57.720853896237585 | -0.923707 | -14.9916 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2378 | 57.984028415158456 | -0.733317 | -18.7356 | 5 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3112 | 58.52122048097817 | -1.01221 | -26.5942 | 4 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 3097 | 58.575485205846995 | -1.06948 | -19.2922 | 6 | 20 | 14 | 0.67 | 0.20 | - | yes | Open |
| 3093 | 58.93690111924121 | -1.09084 | -19.0133 | 6 | 20 | 14 | 0.67 | 0.20 | - | yes | Current |
| 2386 | 62.06081828423084 | -0.738192 | -19.2831 | 10 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2375 | 62.125539191494425 | -0.919042 | -21.1908 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2359 | 62.14587564767484 | -0.935994 | -20.0712 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2363 | 62.723097849765985 | -1.00391 | -19.7498 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2371 | 64.59123593579287 | -0.939518 | -20.7893 | 7 | 17 | 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
-19.013kcal/mol
Ligand efficiency (LE)
-0.7922kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.100
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
347.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.09
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.83kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
79.98kcal/mol
Minimised FF energy
53.15kcal/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.