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 mixed
SASA done
Strain ΔE
14.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.53, Jaccard 0.42, H-bond role recall 0.20
Reason: no major geometry red flags detected
2 protein-contact clashes
61% of hydrophobic surface is solvent-exposed (11/18 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 (-1.078 kcal/mol/HA)
✓ Good fit quality (FQ -9.20)
✓ Good H-bonds (4 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (96%)
✗ Moderate strain (14.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-22.645
kcal/mol
LE
-1.078
kcal/mol/HA
Fit Quality
-9.20
FQ (Leeson)
HAC
21
heavy atoms
MW
274
Da
LogP
3.24
cLogP
Interaction summary
HB 4
HY 1
PI 0
CLASH 2
⚠ Exposure 61%
Interaction summary
HB 4
HY 1
PI 0
CLASH 2
⚠ Exposure 61%
Solvent-exposed hydrophobic surface — desolvation penalty likely
61% of hydrophobic surface is solvent-exposed (11/18 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 18
Buried (contacted) 7
Exposed 11
LogP 3.24
H-bonds 4
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 1.728 | Score | -22.645 |
|---|---|---|---|
| Inter norm | -1.071 | Intra norm | -0.007 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 4 |
| Artifact reason | geometry warning; 9 clashes; 1 protein clash | ||
| Residues |
ARG242
ARG337
ASP243
ASP385
GLU384
LEU339
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 | 0.42 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 277 | -0.31095997506505085 | -1.49061 | -31.2086 | 7 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 342 | 0.1477763323184262 | -1.21312 | -24.9144 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 317 | 1.7283796893642227 | -1.07109 | -22.6445 | 4 | 12 | 8 | 0.53 | 0.20 | - | no | Current |
| 367 | 3.440919281474244 | -1.10017 | -22.6552 | 5 | 13 | 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
-22.645kcal/mol
Ligand efficiency (LE)
-1.0783kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.198
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
274.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.24
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
58.31kcal/mol
Minimised FF energy
44.11kcal/mol
SASA & burial
✓ computed
SASA (unbound)
517.3Ų
Total solvent-accessible surface area of free ligand
BSA total
403.3Ų
Buried surface area upon binding
BSA apolar
385.6Ų
Hydrophobic contacts buried
BSA polar
17.7Ų
Polar contacts buried
Fraction buried
78.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
95.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2451.9Ų
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
1396.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)