Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
No SASA yet
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA missing
Strain ΔE
17.8 kcal/mol
Protein clashes
2
Internal clashes
3
Native overlap
contact recall 0.67, Jaccard 0.67, H-bond role recall 0.00
Reason: no major geometry red flags detected
2 protein-contact clashes
3 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.987 kcal/mol/HA)
✓ Good fit quality (FQ -8.71)
✓ Strong H-bond network (6 bonds)
✗ Moderate strain (17.8 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (6)
✗ Internal clashes (6)
ℹ SASA not computed
Score
-22.693
kcal/mol
LE
-0.987
kcal/mol/HA
Fit Quality
-8.71
FQ (Leeson)
HAC
23
heavy atoms
MW
347
Da
LogP
2.81
cLogP
Interaction summary
HB 6
HY 18
PI 2
CLASH 3
Interaction summary
HB 6
HY 18
PI 2
CLASH 3
| Final rank | 3.467 | Score | -22.693 |
|---|---|---|---|
| Inter norm | -0.986 | Intra norm | -0.000 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 3 |
| Artifact reason | geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 33.2 | ||
| Residues |
ALA10
ASP22
GLY21
ILE61
ILE8
LEU23
LEU68
NAP201
PHE32
PHE35
SER60
TYR122
VAL116
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 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:NAP201
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 | HB | 0 |
| IFP residues |
ALA10
ASN65
ASP22
GLN36
GLU31
GLY117
GLY21
ILE61
ILE8
LEU23
LEU68
NAP201
PHE32
PHE35
PRO62
SER60
THR137
THR57
TYR122
VAL116
VAL9
| ||
| Current overlap | 14 | Native recall | 0.67 |
| Jaccard | 0.67 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
HB · H-bonds
Mode: permissive. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2723 | 1.5604197035524388 | -0.913775 | -22.2171 | 1 | 17 | 17 | 0.81 | 0.00 | - | no | Open |
| 2029 | 1.7059713643461074 | -0.837053 | -23.0529 | 5 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 2735 | 2.3111223783425956 | -0.982622 | -22.4013 | 2 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 2719 | 2.443999222667504 | -1.08329 | -28.6246 | 3 | 15 | 15 | 0.71 | 0.00 | - | no | Open |
| 2731 | 2.5119241442476508 | -0.935561 | -19.97 | 3 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 2041 | 2.5439755131995523 | -0.740474 | -21.248 | 5 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2711 | 2.7208662803081243 | -1.09767 | -28.3151 | 3 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 2727 | 2.7595859848853452 | -0.974629 | -23.1355 | 3 | 15 | 15 | 0.71 | 0.00 | - | no | Open |
| 2718 | 2.8147308630186267 | -0.988936 | -21.1968 | 2 | 18 | 18 | 0.86 | 0.00 | - | no | Open |
| 2032 | 2.8224908567566755 | -0.8561 | -21.5287 | 5 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2033 | 2.8830022927260677 | -0.693302 | -17.6633 | 3 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2710 | 3.029289646652832 | -0.968187 | -19.9388 | 1 | 17 | 17 | 0.81 | 0.00 | - | no | Open |
| 2722 | 3.0405012201603463 | -0.899559 | -18.7293 | 2 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 2737 | 3.0528231105701473 | -1.16313 | -27.565 | 7 | 15 | 11 | 0.52 | 0.20 | - | no | Open |
| 2036 | 3.2718526512040342 | -0.577733 | -15.9609 | 4 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 2030 | 3.455771088204806 | -0.788762 | -18.9118 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2715 | 3.4672852949471844 | -0.986468 | -22.6932 | 3 | 14 | 14 | 0.67 | 0.00 | - | no | Current |
| 2037 | 3.545850608455604 | -0.682465 | -18.9718 | 4 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2028 | 3.6055367436199335 | -0.9424 | -21.5142 | 6 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 2039 | 3.629856557472742 | -0.699599 | -13.3474 | 3 | 7 | 0 | 0.00 | 0.00 | - | no | Open |
| 2035 | 3.6957795670297346 | -0.686793 | -14.8885 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2027 | 4.324578345788533 | -0.718888 | -17.846 | 4 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 2714 | 3.440963953338777 | -0.944613 | -21.5359 | 3 | 18 | 18 | 0.86 | 0.00 | - | yes | Open |
| 2734 | 3.6230834723422647 | -0.966563 | -20.9662 | 1 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2739 | 4.140794520963718 | -0.93285 | -22.1859 | 4 | 14 | 14 | 0.67 | 0.00 | - | yes | Open |
| 2040 | 4.198066759162342 | -0.73896 | -14.4806 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2726 | 5.244296371748054 | -1.03678 | -25.2534 | 3 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2721 | 5.484065974017065 | -1.18397 | -25.2273 | 5 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2736 | 5.85566946690933 | -1.20895 | -29.0923 | 5 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2716 | 6.169568233495898 | -1.18321 | -26.0767 | 5 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2708 | 6.353841363669128 | -1.22504 | -24.9577 | 6 | 18 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2728 | 6.6765937669926085 | -1.15455 | -28.6266 | 6 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2729 | 6.971296429575896 | -1.07441 | -24.8012 | 8 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 2724 | 7.882734148557311 | -1.18142 | -25.8765 | 5 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 2712 | 7.927944404961771 | -1.17532 | -26.4727 | 6 | 18 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2732 | 8.355355084833475 | -1.1045 | -24.7218 | 4 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2034 | 53.10310312177632 | -0.760402 | -16.8035 | 4 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2038 | 54.8401540411849 | -0.702908 | -20.8888 | 2 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2031 | 55.13596661923141 | -0.784891 | -15.483 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2709 | 56.102615384697685 | -1.18289 | -24.5438 | 6 | 16 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2720 | 56.19276090477691 | -1.10571 | -24.4697 | 6 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 2717 | 56.42485553884677 | -1.20664 | -21.8632 | 5 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2026 | 56.54704593447909 | -0.784632 | -21.7784 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2733 | 57.03410752473975 | -1.20914 | -28.1663 | 4 | 16 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2725 | 57.766481230636224 | -1.22848 | -29.8795 | 5 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
| 2730 | 57.90645406253977 | -0.982383 | -22.0458 | 5 | 12 | 9 | 0.43 | 0.20 | - | yes | Open |
| 2738 | 59.27022752420904 | -1.10992 | -23.6974 | 8 | 15 | 9 | 0.43 | 0.20 | - | yes | Open |
| 2713 | 59.317884329959696 | -1.32078 | -28.2185 | 4 | 17 | 12 | 0.57 | 0.20 | - | yes | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.693kcal/mol
Ligand efficiency (LE)
-0.9867kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.708
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
347.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.81
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
85.05kcal/mol
Minimised FF energy
67.27kcal/mol
SASA & burial
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate SASA burial metrics without blocking the page.