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
27.3 kcal/mol
Protein clashes
3
Internal clashes
4
Native overlap
contact recall 0.53, Jaccard 0.42, H-bond role recall 0.20
Reason: no major geometry red flags detected
3 protein-contact clashes
4 intramolecular clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.755 kcal/mol/HA)
✓ Good fit quality (FQ -7.35)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (79%)
✗ High strain energy (27.3 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (5)
✗ Many internal clashes (15)
Score
-23.397
kcal/mol
LE
-0.755
kcal/mol/HA
Fit Quality
-7.35
FQ (Leeson)
HAC
31
heavy atoms
MW
430
Da
LogP
4.70
cLogP
Final rank
1.6555
rank score
Inter norm
-0.892
normalised
Contacts
15
H-bonds 9
Interaction summary
HBD 2
PC 1
HY 6
PI 3
CLASH 4
Interaction summary
HBD 2
PC 1
HY 6
PI 3
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
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 | 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 | 10 | Native recall | 0.53 |
| Jaccard | 0.42 | RMSD | - |
| HB strict | 2 | Strict recall | 0.33 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 2 | HB residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 444 | 1.65545482866037 | -0.892234 | -23.397 | 9 | 15 | 10 | 0.53 | 0.20 | - | no | Current |
| 438 | 2.665546317194216 | -0.917764 | -23.145 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 440 | 3.486458350736029 | -0.952839 | -30.1181 | 12 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 532 | 3.6002272757792357 | -0.827772 | -20.6308 | 5 | 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
-23.397kcal/mol
Ligand efficiency (LE)
-0.7547kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.353
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
429.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.70
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
132.81kcal/mol
Minimised FF energy
105.47kcal/mol
SASA & burial
✓ computed
SASA (unbound)
730.9Ų
Total solvent-accessible surface area of free ligand
BSA total
568.7Ų
Buried surface area upon binding
BSA apolar
450.0Ų
Hydrophobic contacts buried
BSA polar
118.7Ų
Polar contacts buried
Fraction buried
77.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
79.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1715.8Ų
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
2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1049.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)