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
16.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.53, Jaccard 0.38, H-bond role recall 0.20
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
65% of hydrophobic surface is solvent-exposed (13/20 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.051 kcal/mol/HA)
✓ Good fit quality (FQ -9.27)
✓ Good H-bonds (4 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (96%)
✗ Moderate strain (16.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-24.164
kcal/mol
LE
-1.051
kcal/mol/HA
Fit Quality
-9.27
FQ (Leeson)
HAC
23
heavy atoms
MW
300
Da
LogP
3.75
cLogP
Interaction summary
HB 4
HY 1
PI 0
CLASH 3
⚠ Exposure 65%
Interaction summary
HB 4
HY 1
PI 0
CLASH 3
⚠ Exposure 65%
Solvent-exposed hydrophobic surface — desolvation penalty likely
65% of hydrophobic surface is solvent-exposed (13/20 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 20
Buried (contacted) 7
Exposed 13
LogP 3.75
H-bonds 4
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 1.882 | Score | -24.164 |
|---|---|---|---|
| Inter norm | -1.056 | Intra norm | 0.006 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 4 |
| Artifact reason | geometry warning; 9 clashes; 1 protein clash | ||
| Residues |
ARG242
ARG337
ASP243
ASP385
GLU384
GLY240
LEU339
LYS51
MET386
PHE383
SER282
THR241
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 | 8 | Native recall | 0.53 |
| Jaccard | 0.38 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| 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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 276 | -0.13976627593331645 | -1.47676 | -33.8684 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 266 | -0.1272805151622386 | -1.43749 | -33.0386 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 291 | 0.5901992826957818 | -0.955457 | -20.9268 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 270 | 0.7471206776409113 | -1.09931 | -23.5478 | 2 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 316 | 1.8816462000984255 | -1.05627 | -24.1642 | 4 | 14 | 8 | 0.53 | 0.20 | - | no | Current |
| 212 | 2.886404467202735 | -1.21041 | -25.7311 | 5 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 366 | 3.3581943353758192 | -0.985005 | -21.6018 | 5 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 264 | 5.09030891194505 | -1.02523 | -22.5298 | 4 | 16 | 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
-24.164kcal/mol
Ligand efficiency (LE)
-1.0506kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.273
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
300.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.75
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
65.97kcal/mol
Minimised FF energy
49.74kcal/mol
SASA & burial
✓ computed
SASA (unbound)
567.1Ų
Total solvent-accessible surface area of free ligand
BSA total
442.3Ų
Buried surface area upon binding
BSA apolar
425.3Ų
Hydrophobic contacts buried
BSA polar
17.0Ų
Polar contacts buried
Fraction buried
78.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
96.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2514.6Ų
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
3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1384.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)