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 (-1.459 kcal/mol/HA)
✓ Good fit quality (FQ -14.60)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (38.4 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-49.613
kcal/mol
LE
-1.459
kcal/mol/HA
Fit Quality
-14.60
FQ (Leeson)
HAC
34
heavy atoms
MW
507
Da
LogP
0.02
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 38.4 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 23
π–π 1
Clashes 15
Severe clashes 2
| Final rank | 58.479409468065214 | Score | -49.6127 |
|---|---|---|---|
| Inter norm | -0.913784 | Intra norm | -0.545413 |
| Top1000 | no | Excluded | yes |
| Contacts | 20 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 11 clashes; 2 protein clashes; very favorable intra outlier | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:LYS64;A:LYS69;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO67;A:TRP25;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 | 13 | Native recall | 0.62 |
| Jaccard | 0.46 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 77 | 4.99971184383414 | -0.658954 | -34.6381 | 3 | 17 | 14 | 0.67 | 0.20 | - | no | Open |
| 58 | 5.016140314611698 | -0.542019 | -25.7359 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 59 | 5.282395323491784 | -0.554775 | -29.4083 | 10 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 57 | 5.477316230496473 | -0.537155 | -28.9035 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 74 | 5.501881399456847 | -0.51903 | -25.3767 | 9 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 29 | 5.814897333168477 | -0.55621 | -32.7894 | 12 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 77 | 5.850034945805316 | -0.518839 | -32.9854 | 10 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 79 | 6.196031634632424 | -0.606531 | -40.7304 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 24 | 6.928372348970923 | -0.609538 | -25.6289 | 6 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 55 | 7.1242553175212056 | -0.457122 | -33.0222 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 53 | 8.397776211096767 | -0.496004 | -29.1286 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 56 | 53.54183780799225 | -0.605762 | -28.7111 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 78 | 54.01245522782489 | -0.507718 | -42.294 | 9 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 76 | 6.1671465332990785 | -0.64426 | -30.6218 | 3 | 19 | 17 | 0.81 | 0.20 | - | yes | Open |
| 56 | 6.784112011299907 | -0.62398 | -47.4596 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 27 | 7.642161286869958 | -0.688729 | -35.0146 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 81 | 8.590315552454543 | -0.673211 | -26.3559 | 2 | 20 | 18 | 0.86 | 0.20 | - | yes | Open |
| 75 | 53.794483519417305 | -0.415498 | -25.8107 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 76 | 54.66896572278946 | -0.643719 | -29.1109 | 7 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 26 | 55.14834615685666 | -0.592317 | -24.8612 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 52 | 55.72414189247244 | -0.593982 | -29.1166 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 60 | 55.86889612413243 | -0.586657 | -37.0021 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 31 | 55.95408612524393 | -0.690631 | -36.1449 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 72 | 56.0339639993994 | -0.533069 | -24.5792 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 57 | 56.17765444723122 | -0.699249 | -10.1847 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 61 | 56.230275676396516 | -0.804264 | -40.0676 | 6 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 30 | 56.386656380410415 | -0.567137 | -44.7365 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 28 | 56.74825662793501 | -0.489736 | -20.9965 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 75 | 56.89840367677394 | -0.654774 | -36.4978 | 2 | 17 | 13 | 0.62 | 0.00 | - | yes | Open |
| 55 | 57.08883509170568 | -0.642571 | -32.4534 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 54 | 57.157439981367204 | -0.551002 | -21.5545 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 73 | 57.19145027814992 | -0.477567 | -28.4514 | 8 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 51 | 57.20480849231251 | -0.451295 | -27.5527 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 50 | 57.51145846999063 | -0.578399 | -25.3493 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 25 | 57.54084931829345 | -0.664237 | -35.1056 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 79 | 57.86290195805525 | -0.688882 | -40.6352 | 3 | 22 | 18 | 0.86 | 0.40 | - | yes | Open |
| 80 | 58.479409468065214 | -0.913784 | -49.6127 | 5 | 20 | 13 | 0.62 | 0.40 | - | yes | Current |
| 74 | 58.521262348407696 | -0.639443 | -22.9901 | 3 | 19 | 12 | 0.57 | 0.20 | - | yes | Open |
| 54 | 58.81339553950522 | -0.690846 | -30.7609 | 8 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 78 | 60.63875406873109 | -0.636268 | -25.7447 | 7 | 18 | 11 | 0.52 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-49.613kcal/mol
Ligand efficiency (LE)
-1.4592kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-14.601
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
507.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.02
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
38.36kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
12.53kcal/mol
Minimised FF energy
-25.84kcal/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.