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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
17.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.60, Jaccard 0.45, H-bond role recall 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.862 kcal/mol/HA)
✓ Good fit quality (FQ -8.04)
✓ Good H-bonds (3 bonds)
✓ Deep burial (82% SASA buried)
✓ Lipophilic contacts well-matched (94%)
✗ Moderate strain (17.9 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-23.284
kcal/mol
LE
-0.862
kcal/mol/HA
Fit Quality
-8.04
FQ (Leeson)
HAC
27
heavy atoms
MW
426
Da
LogP
3.34
cLogP
Interaction summary
HB 3
HY 21
PI 0
CLASH 2
Interaction summary
HB 3
HY 21
PI 0
CLASH 2
| Final rank | 2.155 | Score | -23.284 |
|---|---|---|---|
| Inter norm | -0.835 | Intra norm | -0.027 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 3 |
| Artifact reason | geometry warning; 9 clashes; 1 protein clash | ||
| Residues |
ARG22
ARG342
GLN341
GLU343
GLU348
GLU384
LEU25
LEU339
LEU382
PRO340
PRO344
PRO373
THR21
THR285
| ||
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 | 9 | Native recall | 0.60 |
| Jaccard | 0.45 | RMSD | - |
| HB strict | 2 | Strict recall | 0.33 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.40 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 112 | 1.0237228161835357 | -0.921618 | -20.3586 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 112 | 1.1484773859344817 | -0.881947 | -22.294 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 107 | 1.5906811673286758 | -1.13802 | -30.2193 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 116 | 1.7368687972028278 | -0.939455 | -24.4564 | 5 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 125 | 1.8705548783515578 | -0.824677 | -19.122 | 4 | 22 | 0 | 0.00 | 0.00 | - | no | Open |
| 111 | 1.9567266273999773 | -0.941489 | -19.4943 | 2 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 148 | 2.1545192277817584 | -0.83535 | -23.2836 | 3 | 14 | 9 | 0.60 | 0.40 | - | no | Current |
| 134 | 2.3450479455114124 | -0.937703 | -23.0809 | 2 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 87 | 2.657445309836105 | -1.16369 | -27.7545 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 91 | 2.796280609468839 | -1.05791 | -24.8275 | 7 | 12 | 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
-23.284kcal/mol
Ligand efficiency (LE)
-0.8624kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.045
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
426.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.34
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
10.34kcal/mol
Minimised FF energy
-7.61kcal/mol
SASA & burial
✓ computed
SASA (unbound)
669.5Ų
Total solvent-accessible surface area of free ligand
BSA total
549.5Ų
Buried surface area upon binding
BSA apolar
514.0Ų
Hydrophobic contacts buried
BSA polar
35.5Ų
Polar contacts buried
Fraction buried
82.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
93.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2595.7Ų
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
1365.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)