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 (-0.736 kcal/mol/HA)
✓ Good fit quality (FQ -6.69)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (21.3 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-18.400
kcal/mol
LE
-0.736
kcal/mol/HA
Fit Quality
-6.69
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, protein contact clashes, strain 21.3 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 16
π–π 1
Clashes 7
Severe clashes 0
| Final rank | 4.538772538059726 | Score | -18.4003 |
|---|---|---|---|
| Inter norm | -0.855647 | Intra norm | 0.119636 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 5 |
| Artifact reason | geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 32.6 | ||
| Residues | A:ALA10;A:ASN65;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;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 | 16 | Native recall | 0.76 |
| Jaccard | 0.76 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1820 | 0.7511953461894539 | -0.830943 | -21.1412 | 0 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1818 | 1.666788540137999 | -0.945052 | -23.1313 | 0 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2173 | 3.0192214470642513 | -1.20566 | -27.9972 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1819 | 3.1423848433277968 | -0.858475 | -19.6016 | 3 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 3106 | 3.2646483332013085 | -1.02375 | -22.4888 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3108 | 3.5979366150491665 | -0.89716 | -18.7237 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3158 | 3.6929044067773877 | -0.90782 | -20.5534 | 2 | 17 | 16 | 0.76 | 0.00 | - | no | Open |
| 2179 | 3.793364014770793 | -1.14914 | -28.604 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2494 | 3.9514777437144395 | -0.698745 | -16.1327 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2182 | 4.4830487699368025 | -1.09277 | -30.149 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 3156 | 4.538772538059726 | -0.855647 | -18.4003 | 5 | 16 | 16 | 0.76 | 0.20 | - | no | Current |
| 2503 | 4.7098719044600665 | -0.759471 | -19.9686 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2180 | 4.987076143853938 | -1.1002 | -27.2609 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2621 | 5.579266326122122 | -0.744972 | -15.628 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2493 | 5.763588396937588 | -0.833997 | -13.9538 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3157 | 4.231983149739152 | -0.832621 | -18.1756 | 3 | 14 | 13 | 0.62 | 0.00 | - | yes | Open |
| 3155 | 4.3575145489344305 | -0.93818 | -19.4464 | 4 | 17 | 14 | 0.67 | 0.20 | - | yes | Open |
| 3114 | 4.834341563032073 | -1.08162 | -26.4832 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2496 | 5.026637469875553 | -0.828992 | -17.9788 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2495 | 5.3697494962665 | -0.803138 | -18.4645 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2500 | 5.3814923841616125 | -0.60491 | -14.8751 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2498 | 5.752567440144697 | -0.787473 | -18.9133 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3111 | 5.886380496849582 | -0.958436 | -24.9283 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2492 | 5.8892355104091685 | -0.819477 | -17.4749 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2502 | 6.12742214402714 | -0.666521 | -14.8807 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2171 | 6.156338150923032 | -1.25773 | -31.0132 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2499 | 6.245654773286528 | -0.660525 | -12.5407 | 1 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2175 | 6.262684137067039 | -1.18612 | -27.6868 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2625 | 6.385446411794592 | -0.820701 | -19.581 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2181 | 6.881371045071027 | -1.04339 | -22.6543 | 3 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3110 | 6.9570050477327925 | -0.900804 | -20.0008 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2616 | 7.072487379506372 | -0.938846 | -18.6257 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2620 | 7.170220675957565 | -0.786063 | -19.5432 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2617 | 7.239854267281768 | -0.87791 | -18.5597 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2501 | 7.2937202688711995 | -0.740327 | -20.2063 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1816 | 7.423383088475523 | -1.02585 | -20.7811 | 11 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1821 | 7.440988718930421 | -0.967248 | -20.0867 | 3 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2618 | 7.544894579665741 | -0.887379 | -22.2702 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2178 | 7.756004605568942 | -1.14001 | -31.6167 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3117 | 7.757811397598841 | -1.01301 | -26.569 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3116 | 7.99237122924546 | -0.824327 | -17.9058 | 2 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2622 | 8.01206178905036 | -0.846431 | -22.5329 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1817 | 8.082238927878484 | -0.946519 | -19.1215 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3107 | 8.106505595716515 | -1.04742 | -21.8401 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2624 | 8.212487753881522 | -0.872558 | -23.9391 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3154 | 8.226718824126067 | -1.02364 | -24.9584 | 5 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2623 | 8.486590067700746 | -0.671427 | -18.6802 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2174 | 8.544637681558747 | -1.26218 | -31.1721 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3115 | 8.651249161197185 | -0.891756 | -21.7568 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3113 | 8.738332589773266 | -0.938069 | -22.5647 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2615 | 8.840904048608635 | -1.1213 | -27.725 | 10 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2626 | 9.146134255405473 | -0.617349 | -15.85 | 9 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3159 | 9.297292039444532 | -0.936698 | -18.2575 | 2 | 14 | 10 | 0.48 | 0.00 | - | yes | Open |
| 2497 | 9.375338900703378 | -0.7466 | -17.1974 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3109 | 9.409878408655759 | -1.01639 | -22.4717 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3112 | 10.148470285473287 | -0.906307 | -18.0788 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2619 | 10.213297096063853 | -0.869334 | -17.8218 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2177 | 10.241465085724002 | -1.14045 | -27.9216 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2176 | 12.470239151776267 | -1.19331 | -33.3796 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2172 | 14.555653205882988 | -1.32744 | -32.2148 | 8 | 18 | 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
-18.400kcal/mol
Ligand efficiency (LE)
-0.7360kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.691
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)
21.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
74.42kcal/mol
Minimised FF energy
53.14kcal/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.