Molecular metrics status: missing
Molecular metrics have not been computed yet for this pose.
No cached metrics
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
Metrics pending
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA pending
Strain ΔE
not computed
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.47, Jaccard 0.39, H-bond role recall 0.60
Reason: no major geometry red flags detected
2 protein-contact clashes
57% of hydrophobic surface appears solvent-exposed (8/14 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Interaction summary
HB 7
HY 1
PI 0
CLASH 2
⚠ Exposure 57%
Interaction summary
HB 7
HY 1
PI 0
CLASH 2
⚠ Exposure 57%
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
Partial hydrophobic solvent exposure
57% of hydrophobic surface appears solvent-exposed (8/14 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 14
Buried (contacted) 6
Exposed 8
LogP 2.0
H-bonds 7
Exposed fragments:
phenyl (4/6 atoms exposed)phenyl (6/6 atoms exposed)
| Final rank | 4.536 | Score | -23.962 |
|---|---|---|---|
| Inter norm | -1.464 | Intra norm | 0.203 |
| Top1000 | no | Excluded | yes |
| Contacts | 10 | H-bonds | 7 |
| Artifact reason | excluded; geometry warning; 9 clashes; 4 protein clashes | ||
| Residues |
ARG242
ARG337
ASP243
ASP385
GLU384
LEU339
MET386
PHE383
THR241
VAL336
| ||
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 | 0.39 | RMSD | - |
| HB strict | 2 | Strict recall | 0.33 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 3 | HB residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 605 | 4.5359569492871845 | -1.46374 | -23.962 | 7 | 10 | 7 | 0.47 | 0.60 | - | yes | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Molecular metrics have not been computed for this pose yet. This page now reads only cached values; use a background recompute when you want fresh metrics without slowing the UI.