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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
38.4 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.48, Jaccard 0.45, H-bond role recall 0.60
Reason: no major geometry red flags detected
1 protein-contact clashes
74% of hydrophobic surface is solvent-exposed (17/23 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.915 kcal/mol/HA)
✓ Good fit quality (FQ -9.00)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ Very high strain energy (38.4 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (17)
Score
-29.276
kcal/mol
LE
-0.915
kcal/mol/HA
Fit Quality
-9.00
FQ (Leeson)
HAC
32
heavy atoms
MW
434
Da
LogP
3.50
cLogP
Final rank
3.7628
rank score
Inter norm
-1.034
normalised
Contacts
15
H-bonds 14
Interaction summary
HBD 2
HBA 6
HY 2
PI 0
CLASH 2
Interaction summary
HBD 2
HBA 6
HY 2
PI 0
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
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 | 13 | Native recall | 0.48 |
| Jaccard | 0.45 | RMSD | - |
| HB strict | 3 | Strict recall | 0.25 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 2 | HB residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 461 | 2.5218174144170837 | -0.941146 | -34.7577 | 14 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 517 | 3.4967600637920304 | -0.859572 | -33.8612 | 8 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 442 | 3.539614290888217 | -0.942522 | -30.879 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 417 | 3.7628131150683823 | -1.03419 | -29.2761 | 14 | 15 | 13 | 0.48 | 0.60 | - | no | Current |
| 434 | 4.039285790739431 | -1.04701 | -30.7908 | 11 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 501 | 4.482692559783027 | -1.00427 | -28.9224 | 7 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 491 | 5.352094304022408 | -0.947279 | -26.8801 | 11 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 464 | 6.042913748967145 | -0.748819 | -21.3543 | 7 | 13 | 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
-29.276kcal/mol
Ligand efficiency (LE)
-0.9149kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.997
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
434.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.50
Lipinski: ≤ 5
Rotatable bonds
10
Conformational strain (MMFF94s)
Strain energy (ΔE)
38.42kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
167.32kcal/mol
Minimised FF energy
128.90kcal/mol
SASA & burial
✓ computed
SASA (unbound)
721.4Ų
Total solvent-accessible surface area of free ligand
BSA total
475.8Ų
Buried surface area upon binding
BSA apolar
350.0Ų
Hydrophobic contacts buried
BSA polar
125.8Ų
Polar contacts buried
Fraction buried
66.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
73.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3057.6Ų
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
1555.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)