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 high
Native mixed
SASA done
Strain ΔE
21.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.53, Jaccard 0.35, H-bond role recall 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.795 kcal/mol/HA)
✓ Good fit quality (FQ -7.59)
✓ Deep burial (82% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ High strain energy (21.7 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (13)
Score
-23.065
kcal/mol
LE
-0.795
kcal/mol/HA
Fit Quality
-7.59
FQ (Leeson)
HAC
29
heavy atoms
MW
387
Da
LogP
2.92
cLogP
Final rank
2.6350
rank score
Inter norm
-0.787
normalised
Contacts
16
H-bonds 4
Interaction summary
HBD 2
HY 8
PI 0
CLASH 2
Interaction summary
HBD 2
HY 8
PI 0
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
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 | 0.35 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 657 | 0.6868974439014801 | -1.13798 | -30.7536 | 3 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 649 | 0.9382373314712341 | -0.933713 | -22.8138 | 5 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 670 | 1.6694188874181923 | -0.989899 | -28.4298 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 643 | 1.9131774372223374 | -0.947405 | -26.4354 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 653 | 1.984821952244402 | -0.893307 | -18.4595 | 3 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 645 | 2.5442540494751227 | -0.789709 | -23.9309 | 3 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 660 | 2.6349969529138346 | -0.78662 | -23.0649 | 4 | 16 | 8 | 0.53 | 0.40 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.065kcal/mol
Ligand efficiency (LE)
-0.7953kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.592
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
387.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.92
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-29.51kcal/mol
Minimised FF energy
-51.24kcal/mol
SASA & burial
✓ computed
SASA (unbound)
674.7Ų
Total solvent-accessible surface area of free ligand
BSA total
552.4Ų
Buried surface area upon binding
BSA apolar
460.3Ų
Hydrophobic contacts buried
BSA polar
92.1Ų
Polar contacts buried
Fraction buried
81.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
83.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2540.3Ų
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
1369.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)