Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
3D complex viewer
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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
34.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.62, Jaccard 0.54, H-bond role recall 0.20
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.890 kcal/mol/HA)
✓ Good fit quality (FQ -8.68)
✓ Good H-bonds (4 bonds)
✗ Very high strain energy (34.9 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
✗ Excluded by docking heuristics
ℹ SASA not computed
Score
-27.603
kcal/mol
LE
-0.890
kcal/mol/HA
Fit Quality
-8.68
FQ (Leeson)
HAC
31
heavy atoms
MW
495
Da
LogP
5.32
cLogP
Interaction summary
HB 4
HY 24
PI 4
CLASH 1
Interaction summary
HB 4
HY 24
PI 4
CLASH 1
| Final rank | 7.398 | Score | -27.603 |
|---|---|---|---|
| Inter norm | -0.798 | Intra norm | -0.092 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 34.3 | ||
| Residues |
ALA10
ASN65
GLU31
ILE61
ILE8
LEU23
LEU28
LEU68
NAP201
PHE32
PHE35
PRO27
TRP25
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: strict.
| 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 | 13 | Native recall | 0.62 |
| Jaccard | 0.54 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
HB · H-bonds
Mode: strict. 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2426 | 2.7261029156740175 | -0.533805 | -16.8423 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 3055 | 2.9997754398486007 | -0.686349 | -21.282 | 1 | 16 | 13 | 0.62 | 0.20 | - | no | Open |
| 3058 | 3.511336832976115 | -0.908399 | -27.0668 | 2 | 20 | 17 | 0.81 | 0.20 | - | no | Open |
| 2432 | 3.6124300690328397 | -0.542507 | -14.2671 | 2 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 3056 | 3.6876178425597073 | -0.831944 | -25.4166 | 1 | 17 | 14 | 0.67 | 0.20 | - | no | Open |
| 3062 | 3.794839709724716 | -0.883359 | -25.5435 | 1 | 18 | 15 | 0.71 | 0.20 | - | no | Open |
| 3061 | 3.8928182569965712 | -0.743345 | -20.5662 | 1 | 18 | 15 | 0.71 | 0.20 | - | no | Open |
| 2313 | 4.237071721794485 | -0.759247 | -19.4822 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2317 | 4.27753246096769 | -0.7563 | -21.5861 | 1 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2318 | 4.320292959294265 | -0.799793 | -26.3805 | 2 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2029 | 4.391907969179632 | -0.916555 | -22.7043 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2128 | 4.700501950086269 | -0.792111 | -22.8122 | 2 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 2430 | 4.763644854109855 | -0.586809 | -15.7437 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2125 | 4.993880594577313 | -0.741152 | -24.6266 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2315 | 5.804366733462694 | -0.755798 | -20.0816 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2428 | 6.641662373569989 | -0.624762 | -13.0823 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2030 | 6.799910091266971 | -0.978609 | -30.3521 | 2 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 3057 | 55.39003872560602 | -0.809228 | -19.4952 | 2 | 19 | 16 | 0.76 | 0.20 | - | no | Open |
| 2431 | 5.642813709930475 | -0.709332 | -18.7402 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2129 | 5.682606166954294 | -0.575417 | -21.0378 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2032 | 5.723423379264525 | -0.885695 | -22.2713 | 11 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2429 | 6.364891030625636 | -0.553193 | -13.3584 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2124 | 6.369913122890165 | -0.837222 | -21.7569 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2130 | 6.47226611069008 | -0.738364 | -21.6262 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2320 | 6.864767688757388 | -0.703416 | -17.1927 | 1 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3060 | 7.398058598033864 | -0.798277 | -27.6034 | 4 | 16 | 13 | 0.62 | 0.20 | - | yes | Current |
| 2126 | 7.748204502403591 | -0.797761 | -22.2266 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2316 | 10.662120938717456 | -0.804331 | -18.9236 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2433 | 55.27433010512142 | -0.605799 | -14.0767 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2319 | 55.57533140964029 | -0.718007 | -21.4057 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2131 | 56.02363963092966 | -0.683219 | -16.3944 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2427 | 56.12832190028603 | -0.698137 | -22.8207 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2127 | 57.01772895066292 | -0.694012 | -19.1178 | 4 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3059 | 57.88032825578965 | -0.777331 | -17.9977 | 2 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
| 2031 | 59.007417817884296 | -0.991783 | -28.536 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2314 | 60.43643400791814 | -0.723217 | -18.9853 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-27.603kcal/mol
Ligand efficiency (LE)
-0.8904kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.675
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
495.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.32
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.93kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
90.57kcal/mol
Minimised FF energy
55.64kcal/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.