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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native mixed
SASA done
Strain ΔE
23.3 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.47, Jaccard 0.33, H-bond role recall 0.20
Reason: no major geometry red flags detected
4 protein-contact clashes
4 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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.782 kcal/mol/HA)
✓ Good fit quality (FQ -7.38)
✓ Good H-bonds (4 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (87%)
✗ High strain energy (23.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-21.900
kcal/mol
LE
-0.782
kcal/mol/HA
Fit Quality
-7.38
FQ (Leeson)
HAC
28
heavy atoms
MW
374
Da
LogP
3.28
cLogP
Interaction summary
HB 4
HY 5
PI 0
CLASH 4
⚠ Exposure 65%
Interaction summary
HB 4
HY 5
PI 0
CLASH 4
⚠ 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 3.28
H-bonds 4
Exposed fragments:
phenyl (4/6 atoms exposed)phenyl (3/5 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 2.897 | Score | -21.900 |
|---|---|---|---|
| Inter norm | -0.813 | Intra norm | 0.031 |
| Top1000 | no | Excluded | no |
| Contacts | 13 | H-bonds | 4 |
| Artifact reason | geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 23.3 | ||
| Residues |
ARG242
ARG337
ASP243
ASP385
ASP47
GLU384
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 | 7 | Native recall | 0.47 |
| Jaccard | 0.33 | 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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 426 | 0.20770404577612916 | -1.13873 | -25.8264 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 420 | 1.6818039381286587 | -1.20032 | -26.424 | 8 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 455 | 2.477135703355753 | -1.11435 | -27.8624 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 455 | 2.8965566461410885 | -0.813135 | -21.8999 | 4 | 13 | 7 | 0.47 | 0.20 | - | no | Current |
| 464 | 3.27287170032687 | -0.914601 | -22.4375 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 410 | 3.374781699121479 | -1.05774 | -25.0914 | 8 | 15 | 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
-21.900kcal/mol
Ligand efficiency (LE)
-0.7821kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.384
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
374.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.28
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
23.26kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
93.72kcal/mol
Minimised FF energy
70.46kcal/mol
SASA & burial
✓ computed
SASA (unbound)
655.9Ų
Total solvent-accessible surface area of free ligand
BSA total
520.8Ų
Buried surface area upon binding
BSA apolar
451.3Ų
Hydrophobic contacts buried
BSA polar
69.5Ų
Polar contacts buried
Fraction buried
79.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
86.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2516.4Ų
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
1392.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)