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
Promising but geometrically suspicious
Binding strong
Geometry low
Native mixed
SASA done
Strain ΔE
48.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.27, Jaccard 0.17, H-bond role recall 0.20
Reason: strain 48.9 kcal/mol
strain ΔE 48.9 kcal/mol
1 protein-contact clashes
100% of hydrophobic surface is solvent-exposed (32/32 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
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Good LE (-0.383 kcal/mol/HA)
✓ Good fit quality (FQ -4.03)
✓ Strong H-bond network (12 bonds)
✓ Good burial (54% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ Extreme strain energy (48.9 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (18)
Score
-15.707
kcal/mol
LE
-0.383
kcal/mol/HA
Fit Quality
-4.03
FQ (Leeson)
HAC
41
heavy atoms
MW
559
Da
LogP
5.24
cLogP
Interaction summary
HB 12
HY 0
PI 0
CLASH 1
⚠ Exposure 100%
Interaction summary
HB 12
HY 0
PI 0
CLASH 1
⚠ Exposure 100%
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
No hy · hydrophobic contacts detected for this pose.
CLASH · Clashes
Solvent-exposed hydrophobic surface — desolvation penalty likely
100% of hydrophobic surface is solvent-exposed (32/32 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 32
Buried (contacted) 0
Exposed 32
LogP 5.24
H-bonds 12
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (4/6 atoms exposed)phenyl (2/5 atoms exposed)phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (10 atoms exposed)
| Final rank | 3.924 | Score | -15.707 |
|---|---|---|---|
| Inter norm | -0.577 | Intra norm | 0.193 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 12 |
| Artifact reason | geometry warning; 18 clashes; 1 protein clash; high strain Δ 44.2 | ||
| Residues |
ALA283
ARG22
ARG50
ASN20
ASP385
ASP44
GLU384
PHE284
SER282
THR21
THR285
VAL42
| ||
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 | 0.17 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 2 | HB residue recall | 0.40 |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 287 | 3.3225676203755787 | -0.712004 | -23.8103 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 262 | 3.9237939101308945 | -0.576523 | -15.7074 | 12 | 12 | 4 | 0.27 | 0.20 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-15.707kcal/mol
Ligand efficiency (LE)
-0.3831kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.025
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
41HA
Physicochemical properties
Molecular weight
558.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.24
Lipinski: ≤ 5
Rotatable bonds
12
Conformational strain (MMFF94s)
Strain energy (ΔE)
48.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
152.95kcal/mol
Minimised FF energy
104.09kcal/mol
SASA & burial
✓ computed
SASA (unbound)
826.4Ų
Total solvent-accessible surface area of free ligand
BSA total
446.6Ų
Buried surface area upon binding
BSA apolar
332.4Ų
Hydrophobic contacts buried
BSA polar
114.3Ų
Polar contacts buried
Fraction buried
54.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
74.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2623.8Ų
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
1426.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)