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 (-0.489 kcal/mol/HA)
✓ Good fit quality (FQ -4.97)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (27.1 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-17.591
kcal/mol
LE
-0.489
kcal/mol/HA
Fit Quality
-4.97
FQ (Leeson)
HAC
36
heavy atoms
MW
491
Da
LogP
1.74
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 27.1 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 0
Clashes 7
Severe clashes 0
| Final rank | 5.808082337017025 | Score | -17.5908 |
|---|---|---|---|
| Inter norm | -0.575939 | Intra norm | 0.0873071 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 3 |
| Artifact reason | geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 29.4 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:TRP25 | ||
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 | 10 | Native recall | 0.48 |
| Jaccard | 0.38 | 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
No π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 960 | 4.826503894865375 | -0.656051 | -22.8818 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 919 | 5.808082337017025 | -0.575939 | -17.5908 | 3 | 15 | 10 | 0.48 | 0.20 | - | no | Current |
| 958 | 5.9117766679857615 | -0.534388 | -16.3143 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 975 | 6.21047578831829 | -0.457542 | -10.9767 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 976 | 6.245710768749463 | -0.538356 | -19.0736 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 921 | 6.564751731567194 | -0.614055 | -22.2168 | 4 | 17 | 14 | 0.67 | 0.40 | - | no | Open |
| 966 | 6.588736720845645 | -0.56841 | -17.7307 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 927 | 7.923351763023396 | -0.559531 | -18.2833 | 2 | 20 | 18 | 0.86 | 0.00 | - | no | Open |
| 959 | 55.16845693170977 | -0.599004 | -18.9095 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 965 | 55.39037580418941 | -0.519079 | -18.0533 | 3 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 964 | 55.4547426689101 | -0.549954 | -19.4114 | 2 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 971 | 56.4560103950494 | -0.516542 | -11.9404 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 930 | 56.94094499893816 | -0.72047 | -7.77951 | 1 | 21 | 19 | 0.90 | 0.00 | - | no | Open |
| 978 | 9.398886030570841 | -0.561908 | -7.24905 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 924 | 56.250375098920614 | -0.532772 | -8.05381 | 0 | 18 | 17 | 0.81 | 0.00 | - | yes | Open |
| 969 | 56.26096785719301 | -0.631283 | -21.1711 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 970 | 56.27280601729279 | -0.574895 | -16.4472 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 920 | 56.39425801769821 | -0.569045 | -16.4935 | 0 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 925 | 56.464474361735 | -0.541189 | -14.8007 | 2 | 18 | 13 | 0.62 | 0.00 | - | yes | Open |
| 931 | 56.564016733625934 | -0.511389 | -15.7556 | 1 | 12 | 8 | 0.38 | 0.00 | - | yes | Open |
| 963 | 56.83044584149283 | -0.473946 | -15.8629 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 961 | 57.383183121750804 | -0.642125 | -22.6918 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 972 | 57.39817307960844 | -0.467829 | -16.2853 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 967 | 57.52984142300179 | -0.625508 | -18.8171 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 973 | 57.626119157043455 | -0.621989 | -22.8404 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 962 | 57.675130763308104 | -0.640697 | -22.7533 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 968 | 57.724646291174565 | -0.622439 | -22.022 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 923 | 57.74052012191032 | -0.699627 | -17.1276 | 2 | 20 | 16 | 0.76 | 0.00 | - | yes | Open |
| 974 | 57.97259049224995 | -0.605685 | -20.6048 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 977 | 58.131462184730054 | -0.697339 | -22.1539 | 4 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 929 | 58.25766722607442 | -0.587102 | -15.5101 | 1 | 20 | 17 | 0.81 | 0.20 | - | yes | Open |
| 981 | 58.72917371361217 | -0.423748 | -14.1372 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 917 | 58.74059449031091 | -0.634513 | -22.3278 | 3 | 18 | 14 | 0.67 | 0.20 | - | yes | Open |
| 979 | 58.93046332164697 | -0.648465 | -18.8427 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 928 | 59.40816438757014 | -0.58568 | -12.5864 | 5 | 21 | 17 | 0.81 | 0.40 | - | yes | Open |
| 980 | 59.532216229383934 | -0.516104 | -19.7186 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 922 | 59.8284064671385 | -0.613179 | -15.3558 | 4 | 24 | 20 | 0.95 | 0.20 | - | yes | Open |
| 932 | 60.089461716634666 | -0.621729 | -12.0536 | 1 | 17 | 17 | 0.81 | 0.20 | - | yes | Open |
| 918 | 60.39014575474776 | -0.715514 | -25.7652 | 3 | 21 | 18 | 0.86 | 0.00 | - | yes | Open |
| 926 | 62.67347159229395 | -0.675274 | -10.1422 | 2 | 21 | 18 | 0.86 | 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
-17.591kcal/mol
Ligand efficiency (LE)
-0.4886kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.966
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
490.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.74
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
115.82kcal/mol
Minimised FF energy
88.69kcal/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.