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
Likely artefact or unreliable pose
Binding strong
Geometry medium
Native mixed
SASA done
Strain ΔE
21.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.53, Jaccard 0.42, H-bond role recall 0.00
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
43% of hydrophobic surface appears solvent-exposed (9/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.758 kcal/mol/HA)
✓ Good fit quality (FQ -7.08)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ High strain energy (21.2 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (5)
✗ Many internal clashes (12)
Score
-20.476
kcal/mol
LE
-0.758
kcal/mol/HA
Fit Quality
-7.08
FQ (Leeson)
HAC
27
heavy atoms
MW
404
Da
LogP
3.94
cLogP
Interaction summary
HB 2
HY 3
PI 0
CLASH 3
⚠ Exposure 42%
Interaction summary
HB 2
HY 3
PI 0
CLASH 3
⚠ Exposure 42%
Partial hydrophobic solvent exposure
43% of hydrophobic surface appears solvent-exposed (9/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 21
Buried (contacted) 12
Exposed 9
LogP 3.94
H-bonds 2
Exposed fragments:
phenyl (4/6 atoms exposed)aliphatic chain/group (5 atoms exposed)
| Final rank | 1.450 | Score | -20.476 |
|---|---|---|---|
| Inter norm | -0.810 | Intra norm | 0.052 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 2 |
| Artifact reason | geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 21.2 | ||
| Residues |
ARG242
ARG337
ASP243
ASP385
GLU384
GLY240
LEU339
LYS51
SER282
THR241
TYR370
VAL336
| ||
Protein summary
398 residues
| Protein target | T14 | Atoms | 6140 |
|---|---|---|---|
| Residues | 398 | Chains | 1 |
| Residue summary | VAL:592; LEU:513; LYS:484; ARG:432; PHE:420; ILE:418; ASP:349; THR:322; TYR:315; PRO:308; GLU:301; ALA:290; SER:253; GLY:217; ASN:210; GLN:170 | ||
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:ORX602
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 1NJJ | Contacts | 15 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG22
ARG242
ARG337
ARG342
ASP243
ASP385
GLN341
GLU384
LEU25
LEU339
LEU382
PRO340
PRO344
SER282
THR241
| ||
| Current overlap | 8 | Native recall | 0.53 |
| Jaccard | 0.42 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 539 | 0.6027912714060862 | -1.19966 | -29.2226 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 541 | 1.4498956315614218 | -0.810314 | -20.4761 | 2 | 12 | 8 | 0.53 | 0.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-20.476kcal/mol
Ligand efficiency (LE)
-0.7584kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.075
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
404.0Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.94
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
157.78kcal/mol
Minimised FF energy
136.61kcal/mol
SASA & burial
✓ computed
SASA (unbound)
675.2Ų
Total solvent-accessible surface area of free ligand
BSA total
487.2Ų
Buried surface area upon binding
BSA apolar
418.6Ų
Hydrophobic contacts buried
BSA polar
68.7Ų
Polar contacts buried
Fraction buried
72.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2553.8Ų
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
3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1395.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)