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 medium
Native mixed
SASA done
Strain ΔE
17.0 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.47, Jaccard 0.32, H-bond role recall 0.20
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.650 kcal/mol/HA)
✓ Good fit quality (FQ -6.13)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (66%)
✗ Moderate strain (17.0 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-18.191
kcal/mol
LE
-0.650
kcal/mol/HA
Fit Quality
-6.13
FQ (Leeson)
HAC
28
heavy atoms
MW
419
Da
LogP
3.01
cLogP
Interaction summary
HB 7
HY 7
PI 0
CLASH 5
Interaction summary
HB 7
HY 7
PI 0
CLASH 5
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
| Final rank | 3.886 | Score | -18.191 |
|---|---|---|---|
| Inter norm | -0.784 | Intra norm | 0.109 |
| Top1000 | no | Excluded | no |
| Contacts | 14 | H-bonds | 7 |
| Artifact reason | geometry warning; 6 clashes; 2 protein clashes | ||
| Residues |
ALA283
ARG22
ARG50
ASN20
ASP385
ASP44
GLN341
GLU384
LEU25
LEU382
PHE284
SER282
THR21
THR285
| ||
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 | 0.32 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 391 | 0.8112587710984578 | -0.883156 | -21.7804 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 388 | 1.761457712336876 | -1.18388 | -28.0949 | 12 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 484 | 2.388298171391906 | -0.868572 | -20.6754 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 101 | 2.911216982679596 | -0.879119 | -20.3872 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 95 | 2.970006987126121 | -1.08769 | -25.015 | 13 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 379 | 3.450130273935065 | -0.998633 | -22.0405 | 14 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 423 | 3.7405836219795368 | -1.00578 | -24.1953 | 10 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 160 | 3.885655564123343 | -0.784425 | -18.1914 | 7 | 14 | 7 | 0.47 | 0.20 | - | no | Current |
| 100 | 4.225272845749715 | -1.07342 | -27.2468 | 7 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 73 | 5.143261743022093 | -1.07475 | -24.8662 | 12 | 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
-18.191kcal/mol
Ligand efficiency (LE)
-0.6497kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.133
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
419.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.01
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-26.34kcal/mol
Minimised FF energy
-43.30kcal/mol
SASA & burial
✓ computed
SASA (unbound)
627.5Ų
Total solvent-accessible surface area of free ligand
BSA total
492.1Ų
Buried surface area upon binding
BSA apolar
322.8Ų
Hydrophobic contacts buried
BSA polar
169.3Ų
Polar contacts buried
Fraction buried
78.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
65.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2401.9Ų
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
1368.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)