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 (-0.614 kcal/mol/HA)
✓ Good fit quality (FQ -5.66)
✓ Strong H-bond network (9 bonds)
✗ Very high strain energy (31.6 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-15.965
kcal/mol
LE
-0.614
kcal/mol/HA
Fit Quality
-5.66
FQ (Leeson)
HAC
26
heavy atoms
MW
376
Da
LogP
0.44
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 31.6 kcal/mol
Interaction summary
Collapsible panels
H-bonds 9
Hydrophobic 24
π–π 2
Clashes 17
Severe clashes 4
| Final rank | 60.243407219128166 | Score | -15.9649 |
|---|---|---|---|
| Inter norm | -0.919276 | Intra norm | 0.305243 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 5 clashes; 4 protein clashes | ||
| Residues | A:ALA10;A:ARG29;A:ASP22;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR137;A:TRP25;A:TYR34;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: permissive.
| 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 | 11 | Native recall | 0.52 |
| Jaccard | 0.42 | 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: permissive. 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2991 | 2.997113147971836 | -0.767833 | -22.0119 | 3 | 17 | 17 | 0.81 | 0.00 | - | no | Open |
| 2987 | 3.444094259103178 | -0.751584 | -22.4756 | 4 | 17 | 16 | 0.76 | 0.00 | - | no | Open |
| 2988 | 3.9824329765574076 | -0.97239 | -17.1657 | 4 | 19 | 15 | 0.71 | 0.20 | - | no | Open |
| 2998 | 4.59751239423209 | -0.707089 | -15.6032 | 5 | 15 | 12 | 0.57 | 0.20 | - | no | Open |
| 3007 | 5.4529768270059655 | -0.831001 | -17.1903 | 5 | 17 | 14 | 0.67 | 0.20 | - | no | Open |
| 3005 | 5.792279709509073 | -0.964176 | -25.0979 | 5 | 16 | 12 | 0.57 | 0.20 | - | no | Open |
| 3525 | 6.080960831117881 | -0.729444 | -18.8085 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 3528 | 6.082201155027588 | -0.746597 | -21.5305 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2993 | 5.230362432030884 | -1.03804 | -25.3916 | 5 | 21 | 16 | 0.76 | 0.20 | - | yes | Open |
| 3526 | 5.343907756949862 | -0.788933 | -22.2437 | 10 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3006 | 5.382400922174863 | -0.826328 | -24.226 | 6 | 16 | 16 | 0.76 | 0.40 | - | yes | Open |
| 3010 | 5.539793732392567 | -0.783476 | -22.5256 | 2 | 15 | 14 | 0.67 | 0.00 | - | yes | Open |
| 3523 | 5.661532641631642 | -0.676736 | -26.8993 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3519 | 5.6714789893344575 | -0.663428 | -19.828 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3011 | 5.799051701768517 | -0.642957 | -19.2261 | 2 | 18 | 18 | 0.86 | 0.20 | - | yes | Open |
| 3522 | 5.804360078828302 | -0.75195 | -17.6548 | 10 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2995 | 5.941132940468755 | -0.712507 | -16.501 | 4 | 16 | 16 | 0.76 | 0.20 | - | yes | Open |
| 3527 | 5.984808635547948 | -0.705539 | -20.3691 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3002 | 6.134372114881237 | -0.740427 | -24.3675 | 1 | 14 | 13 | 0.62 | 0.00 | - | yes | Open |
| 3001 | 6.588051363059027 | -1.01094 | -24.6974 | 5 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2999 | 7.096869829155203 | -0.72471 | -18.8892 | 5 | 14 | 14 | 0.67 | 0.20 | - | yes | Open |
| 3000 | 7.184326804783248 | -0.988801 | -31.2802 | 5 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2994 | 7.346863824897405 | -0.805001 | -20.749 | 4 | 16 | 11 | 0.52 | 0.20 | - | yes | Open |
| 2985 | 7.386093357325582 | -1.0232 | -27.3526 | 5 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
| 3520 | 7.402849849892192 | -0.800402 | -20.1911 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3518 | 7.620015898578951 | -0.891711 | -25.1924 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2997 | 8.581906008119264 | -0.970149 | -23.419 | 5 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2989 | 8.710329391784898 | -1.09795 | -24.8055 | 8 | 20 | 13 | 0.62 | 0.20 | - | yes | Open |
| 3009 | 10.059422149524359 | -0.924697 | -24.2246 | 5 | 19 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2984 | 11.390057096671027 | -0.928895 | -23.5751 | 5 | 20 | 14 | 0.67 | 0.20 | - | yes | Open |
| 3524 | 55.52690077775039 | -0.861394 | -20.1102 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2992 | 57.11387945491687 | -1.02653 | -26.1732 | 5 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 3529 | 57.46898647201772 | -0.697004 | -18.9309 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3004 | 57.68315125019384 | -0.915303 | -16.1836 | 6 | 19 | 15 | 0.71 | 0.40 | - | yes | Open |
| 3521 | 57.85908129187729 | -1.00856 | -24.0747 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2996 | 58.35508053203513 | -0.988933 | -22.4372 | 5 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 3008 | 58.41002135179489 | -1.03562 | -23.8992 | 5 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 3003 | 58.4167327681313 | -0.648384 | -16.198 | 6 | 17 | 16 | 0.76 | 0.40 | - | yes | Open |
| 2990 | 60.243407219128166 | -0.919276 | -15.9649 | 5 | 16 | 11 | 0.52 | 0.20 | - | yes | Current |
| 2986 | 60.46007970472873 | -0.808032 | -20.5762 | 6 | 17 | 12 | 0.57 | 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
-15.965kcal/mol
Ligand efficiency (LE)
-0.6140kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.657
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
376.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.44
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.57kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
117.08kcal/mol
Minimised FF energy
85.52kcal/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.