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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native mixed
SASA done
Strain ΔE
11.0 kcal/mol
Protein clashes
0
Internal clashes
4
Native overlap
contact recall 0.27, Jaccard 0.21, H-bond role recall 0.20
Reason: no major geometry red flags detected
4 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.685 kcal/mol/HA)
✓ Good fit quality (FQ -11.62)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (68%)
✗ Moderate strain (11.0 kcal/mol)
✗ Geometry warnings
Score
-21.910
kcal/mol
LE
-1.685
kcal/mol/HA
Fit Quality
-11.62
FQ (Leeson)
HAC
13
heavy atoms
MW
198
Da
LogP
0.96
cLogP
Interaction summary
HB 8
HY 6
PI 0
CLASH 0
Interaction summary
HB 8
HY 6
PI 0
CLASH 0
| Final rank | 0.809 | Score | -21.910 |
|---|---|---|---|
| Inter norm | -1.688 | Intra norm | 0.002 |
| Top1000 | no | Excluded | no |
| Contacts | 8 | H-bonds | 8 |
| Artifact reason | geometry warning; 4 clashes; 1 protein clash | ||
| Residues |
ARG337
ASP385
GLU384
LEU339
PHE383
TYR370
VAL335
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 | 4 | Native recall | 0.27 |
| Jaccard | 0.21 | 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 |
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
No clash · clashes detected for this pose.
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 211 | 0.8089880827742275 | -1.68781 | -21.9105 | 8 | 8 | 4 | 0.27 | 0.20 | - | no | Current |
| 171 | 1.0877206496237186 | -1.9877 | -25.8771 | 2 | 9 | 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
-21.910kcal/mol
Ligand efficiency (LE)
-1.6854kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.617
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
13HA
Physicochemical properties
Molecular weight
197.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.96
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.99kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
77.48kcal/mol
Minimised FF energy
66.49kcal/mol
SASA & burial
✓ computed
SASA (unbound)
391.9Ų
Total solvent-accessible surface area of free ligand
BSA total
315.9Ų
Buried surface area upon binding
BSA apolar
214.6Ų
Hydrophobic contacts buried
BSA polar
101.3Ų
Polar contacts buried
Fraction buried
80.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
67.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2223.8Ų
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)