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 (-0.575 kcal/mol/HA)
✓ Good fit quality (FQ -5.75)
✗ Very high strain energy (35.0 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-19.544
kcal/mol
LE
-0.575
kcal/mol/HA
Fit Quality
-5.75
FQ (Leeson)
HAC
34
heavy atoms
MW
465
Da
LogP
1.20
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 35.0 kcal/mol
Interaction summary
Collapsible panels
H-bonds 1
Hydrophobic 24
π–π 1
Clashes 7
Severe clashes 1
| Final rank | 56.37188078468921 | Score | -19.5435 |
|---|---|---|---|
| Inter norm | -0.631895 | Intra norm | 0.057087 |
| Top1000 | no | Excluded | yes |
| Contacts | 19 | H-bonds | 1 |
| Artifact reason | excluded; geometry warning; 16 clashes; 1 protein clash | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLN36;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;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 | 0.67 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 980 | 4.2667967127332425 | -0.647076 | -18.8906 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 964 | 4.4375082130399335 | -0.666507 | -20.7389 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 963 | 4.8283277279898265 | -0.818882 | -26.4773 | 0 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 976 | 4.861076246789533 | -0.717485 | -23.0849 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1020 | 5.608822815282937 | -0.559562 | -18.2789 | 2 | 17 | 13 | 0.62 | 0.00 | - | no | Open |
| 975 | 5.658661119979025 | -0.72701 | -19.9178 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 972 | 5.872917234042555 | -0.66726 | -10.5276 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1017 | 5.943411109675365 | -0.558633 | -16.3741 | 1 | 15 | 13 | 0.62 | 0.00 | - | no | Open |
| 1013 | 6.307109152626905 | -0.591976 | -22.2418 | 4 | 17 | 13 | 0.62 | 0.40 | - | no | Open |
| 998 | 6.617839771151886 | -0.692384 | -24.2271 | 4 | 22 | 18 | 0.86 | 0.60 | - | no | Open |
| 1005 | 7.263428324635448 | -0.598723 | -20.9956 | 0 | 17 | 16 | 0.76 | 0.00 | - | no | Open |
| 1001 | 8.518952245362764 | -0.512154 | -10.4528 | 2 | 19 | 15 | 0.71 | 0.00 | - | no | Open |
| 965 | 54.268108346420284 | -0.680293 | -21.6517 | 1 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 969 | 54.730108154157584 | -0.83792 | -26.6193 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 966 | 54.90998971603653 | -0.681929 | -20.9942 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 974 | 55.25225600517029 | -0.712966 | -21.7259 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 957 | 55.33920843725555 | -0.601959 | -15.7833 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 961 | 55.34723382073465 | -0.695261 | -21.8508 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1018 | 55.577770402172845 | -0.615158 | -14.106 | 2 | 15 | 12 | 0.57 | 0.40 | - | no | Open |
| 970 | 56.763655045820364 | -0.680825 | -21.5861 | 1 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1015 | 55.7401178962693 | -0.644859 | -23.9105 | 4 | 18 | 18 | 0.86 | 0.40 | - | yes | Open |
| 979 | 56.22693303779636 | -0.793334 | -24.9168 | 1 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 959 | 56.22887233234621 | -0.657743 | -14.235 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 971 | 56.25495307434291 | -0.857331 | -26.9352 | 1 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1014 | 56.3140252935371 | -0.690966 | -20.8452 | 2 | 22 | 18 | 0.86 | 0.20 | - | yes | Open |
| 999 | 56.37188078468921 | -0.631895 | -19.5435 | 1 | 19 | 16 | 0.76 | 0.00 | - | yes | Current |
| 973 | 56.56725214004422 | -0.623201 | -24.1552 | 1 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 968 | 56.7475004943868 | -0.581465 | -19.5245 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 967 | 56.759649217372015 | -0.676006 | -18.7339 | 3 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 978 | 57.32083151732589 | -0.712682 | -25.1394 | 4 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 997 | 57.3249242113801 | -0.604676 | -18.5954 | 4 | 17 | 14 | 0.67 | 0.40 | - | yes | Open |
| 1009 | 57.394715812575434 | -0.52356 | -11.3693 | 2 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 1002 | 57.4808605706708 | -0.617815 | -16.9265 | 5 | 18 | 16 | 0.76 | 0.20 | - | yes | Open |
| 1000 | 57.625401861715766 | -0.674365 | -18.6906 | 4 | 18 | 17 | 0.81 | 0.60 | - | yes | Open |
| 1019 | 57.800249436248784 | -0.723992 | -26.6835 | 1 | 24 | 20 | 0.95 | 0.20 | - | yes | Open |
| 958 | 57.93847770081955 | -0.710876 | -22.6368 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1003 | 58.20546004129062 | -0.675781 | -24.2705 | 2 | 24 | 20 | 0.95 | 0.20 | - | yes | Open |
| 1006 | 58.38086441393017 | -0.693607 | -24.2081 | 5 | 21 | 18 | 0.86 | 0.60 | - | yes | Open |
| 977 | 58.49646276358023 | -0.732312 | -24.1209 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1012 | 58.925483999481 | -0.743273 | -20.6742 | 3 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1016 | 59.78910891302541 | -0.540698 | -18.6917 | 4 | 19 | 19 | 0.90 | 0.20 | - | yes | Open |
| 1011 | 59.83248892398216 | -0.718821 | -24.3108 | 3 | 20 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1004 | 59.87167927601356 | -0.603058 | -21.4062 | 2 | 20 | 18 | 0.86 | 0.00 | - | yes | Open |
| 962 | 59.872548927288754 | -0.784707 | -24.1046 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1008 | 60.23140483524128 | -0.615151 | -10.199 | 0 | 19 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1007 | 60.38065659113832 | -0.565567 | -15.815 | 5 | 18 | 15 | 0.71 | 0.40 | - | yes | Open |
| 1010 | 60.75011301860987 | -0.623404 | -16.21 | 1 | 20 | 18 | 0.86 | 0.00 | - | yes | Open |
| 960 | 62.283215330865104 | -0.611563 | -6.28831 | 4 | 22 | 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
-19.544kcal/mol
Ligand efficiency (LE)
-0.5748kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-5.751
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
464.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.20
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
35.04kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
119.62kcal/mol
Minimised FF energy
84.58kcal/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.