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
30.3 kcal/mol
Protein clashes
2
Internal clashes
3
Native overlap
contact recall 0.58, Jaccard 0.55, H-bond role recall 0.20
Reason: no major geometry red flags detected
2 protein-contact clashes
3 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.844 kcal/mol/HA)
✓ Good fit quality (FQ -8.44)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (85%)
✗ Very high strain energy (30.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (26)
Score
-28.691
kcal/mol
LE
-0.844
kcal/mol/HA
Fit Quality
-8.44
FQ (Leeson)
HAC
34
heavy atoms
MW
476
Da
LogP
4.17
cLogP
Interaction summary
HB 2
HY 16
PI 2
CLASH 3
Interaction summary
HB 2
HY 16
PI 2
CLASH 3
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
| Final rank | 3.368 | Score | -28.691 |
|---|---|---|---|
| Inter norm | -0.859 | Intra norm | 0.015 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 2 |
| Artifact reason | geometry warning; 26 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 30.3 | ||
| Residues |
ARG17
GLY225
HIS241
LEU188
LEU226
LEU229
NDP302
PHE113
TYR191
TYR194
VAL237
ARG287
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG17
ASP181
GLY225
HIS241
LEU188
LEU226
LEU229
LYS198
MET233
NDP302
PHE113
PRO115
SER111
SER112
SER227
TYR191
TYR194
VAL230
ARG287
| ||
| Current overlap | 11 | Native recall | 0.58 |
| Jaccard | 0.55 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
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:NDP302
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 552 | 1.6576278380815919 | -0.656537 | -23.089 | 1 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 512 | 2.392663923194533 | -0.94457 | -33.9929 | 6 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 570 | 3.1556443484883 | -0.748134 | -25.0111 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 536 | 3.3681136230714483 | -0.85907 | -28.691 | 2 | 12 | 11 | 0.58 | 0.20 | - | no | Current |
| 539 | 3.4526540395330247 | -0.737126 | -23.0241 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 561 | 4.097305358856439 | -0.729279 | -25.6304 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 530 | 5.624928820907552 | -0.774059 | -26.3588 | 6 | 11 | 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
-28.691kcal/mol
Ligand efficiency (LE)
-0.8439kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.443
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
475.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.17
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
150.62kcal/mol
Minimised FF energy
120.34kcal/mol
SASA & burial
✓ computed
SASA (unbound)
741.3Ų
Total solvent-accessible surface area of free ligand
BSA total
545.8Ų
Buried surface area upon binding
BSA apolar
461.6Ų
Hydrophobic contacts buried
BSA polar
84.1Ų
Polar contacts buried
Fraction buried
73.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
84.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1763.4Ų
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
2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1053.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)