Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject
SASA cached
Likely artefact or unreliable pose
Binding weak
Geometry low
Native strong
SASA done
Strain ΔE
101.2 kcal/mol
Protein clashes
1
Internal clashes
24
Native overlap
contact recall 1.00, Jaccard 1.00, H-bond role recall 1.00
Reason: 24 severe internal clashes, 24 internal clashes, strain 101.2 kcal/mol
strain ΔE 101.2 kcal/mol
24 severe internal clashes
1 protein-contact clashes
24 intramolecular clashes
weak burial (0% buried)
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Strong H-bond network (16 bonds)
✗ Extreme strain energy (101.2 kcal/mol)
✗ Poor burial (0% SASA buried)
HAC
48
heavy atoms
MW
741
Da
LogP
-0.82
cLogP
Interaction summary
HB 16
HY 18
PI 0
CLASH 24
Severe 24
Interaction summary
HB 16
HY 18
PI 0
CLASH 24
Severe 24
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
| Final rank | - | Score | - |
|---|---|---|---|
| Inter norm | - | Intra norm | - |
| Top1000 | no | Excluded | no |
| Contacts | 27 | H-bonds | 16 |
| Artifact reason | Native reference ligand | ||
| 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
| ||
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 | 27 | Native recall | 1.00 |
| Jaccard | 1.00 | RMSD | 0.00 Å |
| HB strict | 12 | Strict recall | 1.00 |
| HB same residue+role | 5 | HB role recall | 1.00 |
| HB same residue | 4 | HB residue recall | 1.00 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| - ★ Native | - | - | - | 16 | 27 | 27 | 1.00 | 1.00 | 0.00 Å | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Heavy atom count
48HA
Physicochemical properties
Molecular weight
741.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.82
Lipinski: ≤ 5
Rotatable bonds
17
Conformational strain (MMFF94s)
Strain energy (ΔE)
101.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
70.89kcal/mol
Minimised FF energy
-30.36kcal/mol
SASA & burial
✓ computed
SASA (unbound)
958.3Ų
Total solvent-accessible surface area of free ligand
BSA total
0.0Ų
Buried surface area upon binding
BSA apolar
300.9Ų
Hydrophobic contacts buried
BSA polar
227.5Ų
Polar contacts buried
Fraction buried
0.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
0.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2685.9Ų
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
1843.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)