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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
13.3 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.26, Jaccard 0.17, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.020 kcal/mol/HA)
✓ Good fit quality (FQ -9.52)
✓ Good H-bonds (3 bonds)
✓ Deep burial (92% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ Moderate strain (13.3 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (3)
✗ Internal clashes (9)
Score
-27.551
kcal/mol
LE
-1.020
kcal/mol/HA
Fit Quality
-9.52
FQ (Leeson)
HAC
27
heavy atoms
MW
395
Da
LogP
5.38
cLogP
Interaction summary
HB 3
HY 21
PI 0
CLASH 2
Interaction summary
HB 3
HY 21
PI 0
CLASH 2
| Final rank | 0.335 | Score | -27.551 |
|---|---|---|---|
| Inter norm | -1.202 | Intra norm | 0.130 |
| Top1000 | no | Excluded | no |
| Contacts | 21 | H-bonds | 3 |
| Artifact reason | geometry warning; 9 clashes; 3 protein contact clashes; 1 cofactor-context clash | ||
| Residues |
ALA363
ALA365
ARG287
CYS57
GLN439
GLY56
ILE199
ILE438
LEU334
LYS60
NDP800
PHE182
PHE203
PHE367
PRO336
PRO435
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 | 7 | Native recall | 0.26 |
| Jaccard | 0.17 | 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: 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 572 | 0.3345203401033294 | -1.20184 | -27.5506 | 3 | 21 | 7 | 0.26 | 0.00 | - | no | Current |
| 592 | 2.477312732324325 | -0.90571 | -22.6036 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-27.551kcal/mol
Ligand efficiency (LE)
-1.0204kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.520
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
394.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.38
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
4.57kcal/mol
Minimised FF energy
-8.71kcal/mol
SASA & burial
✓ computed
SASA (unbound)
669.1Ų
Total solvent-accessible surface area of free ligand
BSA total
616.5Ų
Buried surface area upon binding
BSA apolar
509.4Ų
Hydrophobic contacts buried
BSA polar
107.1Ų
Polar contacts buried
Fraction buried
92.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3140.8Ų
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
1475.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)