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
Likely artefact or unreliable pose
Binding strong
Geometry medium
Native mixed
SASA done
Strain ΔE
41.6 kcal/mol
Protein clashes
0
Internal clashes
1
Native overlap
contact recall 0.41, Jaccard 0.33, H-bond role recall 0.33
Reason: no major geometry red flags detected
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.034 kcal/mol/HA)
✓ Good fit quality (FQ -9.65)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (92%)
✗ Extreme strain energy (41.6 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-27.926
kcal/mol
LE
-1.034
kcal/mol/HA
Fit Quality
-9.65
FQ (Leeson)
HAC
27
heavy atoms
MW
364
Da
LogP
-0.59
cLogP
Interaction summary
HB 8
HY 18
PI 1
CLASH 1
Interaction summary
HB 8
HY 18
PI 1
CLASH 1
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 | 0.410 | Score | -27.926 |
|---|---|---|---|
| Inter norm | -1.040 | Intra norm | 0.006 |
| Top1000 | no | Excluded | no |
| Contacts | 11 | H-bonds | 8 |
| Artifact reason | geometry warning; 13 clashes; 2 severe cofactor-context clashes; high strain Δ 41.6 | ||
| Residues |
ARG17
ARG39
LEU18
LEU229
MET233
NDP302
PHE113
SER111
SER112
TYR114
VAL230
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | ligand | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG17
GLY225
HIS241
LEU188
LEU226
LEU229
LYS198
MET233
NDP302
PHE113
PRO115
SER111
SER227
TYR191
TYR194
VAL230
ARG287
| ||
| Current overlap | 7 | Native recall | 0.41 |
| Jaccard | 0.33 | RMSD | - |
| HB strict | 2 | Strict recall | 0.29 |
| HB same residue+role | 2 | HB role recall | 0.33 |
| HB same residue | 2 | HB residue recall | 0.40 |
Protein summary
274 residues
| Protein target | T05 | Atoms | 4108 |
|---|---|---|---|
| Residues | 274 | Chains | 2 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 673 | 0.4101703729540692 | -1.04034 | -27.9264 | 8 | 11 | 7 | 0.41 | 0.33 | - | no | Current |
| 653 | 0.90017896106574 | -0.970102 | -26.6544 | 4 | 18 | 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
-27.926kcal/mol
Ligand efficiency (LE)
-1.0343kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.650
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
364.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.59
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
41.58kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-101.78kcal/mol
Minimised FF energy
-143.36kcal/mol
SASA & burial
✓ computed
SASA (unbound)
638.9Ų
Total solvent-accessible surface area of free ligand
BSA total
504.1Ų
Buried surface area upon binding
BSA apolar
463.2Ų
Hydrophobic contacts buried
BSA polar
40.9Ų
Polar contacts buried
Fraction buried
78.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
91.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1735.2Ų
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
1042.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)