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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
79.8 kcal/mol
Protein clashes
2
Internal clashes
9
Native overlap
contact recall 0.59, Jaccard 0.45, H-bond role recall 0.50
Reason: 9 internal clashes, strain 79.8 kcal/mol
strain ΔE 79.8 kcal/mol
2 protein-contact clashes
9 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.594 kcal/mol/HA)
✓ Good fit quality (FQ -6.20)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (82% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ Extreme strain energy (79.8 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (15)
Score
-23.759
kcal/mol
LE
-0.594
kcal/mol/HA
Fit Quality
-6.20
FQ (Leeson)
HAC
40
heavy atoms
MW
600
Da
LogP
5.35
cLogP
Interaction summary
HB 6
HY 21
PI 4
CLASH 9
Interaction summary
HB 6
HY 21
PI 4
CLASH 9
| Final rank | 3.111 | Score | -23.759 |
|---|---|---|---|
| Inter norm | -0.754 | Intra norm | 0.160 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 6 |
| Artifact reason | geometry warning; 15 clashes; 1 protein clash; 9 cofactor-context clashes; high strain Δ 79.8 | ||
| Residues |
ARG17
ARG39
ASP181
GLY225
LEU188
LEU226
LYS16
MET183
NDP302
PHE113
SER111
SER112
TYR194
VAL230
ARG287
| ||
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
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 | 10 | Native recall | 0.59 |
| Jaccard | 0.45 | RMSD | - |
| HB strict | 3 | Strict recall | 0.43 |
| HB same residue+role | 3 | HB role recall | 0.50 |
| HB same residue | 3 | HB residue recall | 0.60 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 647 | 1.655206940734419 | -0.819515 | -28.7233 | 10 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 637 | 1.9919255499789645 | -0.660263 | -24.0087 | 4 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 652 | 2.8663488686206215 | -0.732871 | -23.2219 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 656 | 3.111096291773 | -0.754121 | -23.759 | 6 | 15 | 10 | 0.59 | 0.50 | - | no | Current |
| 659 | 3.601081322712858 | -0.563277 | -17.528 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 654 | 4.434217865717842 | -0.481317 | -16.1264 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 665 | 5.049174033450789 | -0.651119 | -17.9603 | 11 | 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
-23.759kcal/mol
Ligand efficiency (LE)
-0.5940kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.203
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
40HA
Physicochemical properties
Molecular weight
600.1Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.35
Lipinski: ≤ 5
Rotatable bonds
9
Conformational strain (MMFF94s)
Strain energy (ΔE)
79.80kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
149.96kcal/mol
Minimised FF energy
70.16kcal/mol
SASA & burial
✓ computed
SASA (unbound)
851.0Ų
Total solvent-accessible surface area of free ligand
BSA total
698.1Ų
Buried surface area upon binding
BSA apolar
580.1Ų
Hydrophobic contacts buried
BSA polar
118.0Ų
Polar contacts buried
Fraction buried
82.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1772.6Ų
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
2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1067.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)