Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
57.1 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.30, Jaccard 0.21, H-bond role recall 0.40
Reason: strain 57.1 kcal/mol
strain ΔE 57.1 kcal/mol
3 protein-contact clashes
3 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.148 kcal/mol/HA)
✓ Good fit quality (FQ -10.71)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (92% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ Extreme strain energy (57.1 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-30.989
kcal/mol
LE
-1.148
kcal/mol/HA
Fit Quality
-10.71
FQ (Leeson)
HAC
27
heavy atoms
MW
374
Da
LogP
1.97
cLogP
Interaction summary
HB 11
HY 17
PI 0
CLASH 3
Interaction summary
HB 11
HY 17
PI 0
CLASH 3
| Final rank | 3.741 | Score | -30.989 |
|---|---|---|---|
| Inter norm | -1.152 | Intra norm | 0.004 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 11 |
| Artifact reason | geometry warning; 14 clashes; 2 protein clashes; 1 severe cofactor-context clash; high strain Δ 57.1 | ||
| Residues |
ALA363
ALA365
ARG287
CYS57
GLY56
ILE199
LEU334
LYS60
MET333
NDP800
PHE182
PHE203
PHE367
PRO336
SER178
SER364
THR335
THR51
VAL55
| ||
Protein summary
493 residues
| Protein target | T19 | Atoms | 7541 |
|---|---|---|---|
| Residues | 493 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:330; TYR:294; ASP:264; MET:221 | ||
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
C:NDP800
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 2WOV | Contacts | 27 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA284
ALA365
ARG222
ARG228
ARG287
ASN223
ASN254
GLN165
GLU202
GLY195
GLY196
GLY197
GLY286
ILE199
ILE285
LEU227
LEU334
LYS60
MET333
NDP800
PHE198
PHE367
PRO167
SER200
TYR221
VAL194
VAL366
| ||
| Current overlap | 8 | Native recall | 0.30 |
| Jaccard | 0.21 | RMSD | - |
| HB strict | 2 | Strict recall | 0.17 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 1 | HB residue recall | 0.25 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 587 | 1.0300070261286374 | -0.842181 | -18.9797 | 6 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 152 | 1.2038171119593215 | -0.836055 | -19.0197 | 6 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 596 | 1.401669115485946 | -1.0034 | -19.8522 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 85 | 1.8785913278857078 | -0.962909 | -20.2123 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 128 | 3.7195514082044556 | -1.15288 | -31.0223 | 9 | 19 | 8 | 0.30 | 0.40 | - | no | Open |
| 596 | 3.7411352647708025 | -1.15182 | -30.9892 | 11 | 19 | 8 | 0.30 | 0.40 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-30.989kcal/mol
Ligand efficiency (LE)
-1.1477kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.708
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
374.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.97
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
57.09kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-31.97kcal/mol
Minimised FF energy
-89.06kcal/mol
SASA & burial
✓ computed
SASA (unbound)
626.0Ų
Total solvent-accessible surface area of free ligand
BSA total
573.8Ų
Buried surface area upon binding
BSA apolar
415.5Ų
Hydrophobic contacts buried
BSA polar
158.2Ų
Polar contacts buried
Fraction buried
91.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3059.5Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
4064.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1464.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)