Molecular metrics status: queued
Pose metrics recompute is queued in the background.
Metrics cached · SASA missing
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
No SASA yet
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA missing
Strain ΔE
24.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.73, Jaccard 0.58, H-bond role recall 0.40
Reason: no major geometry red flags detected
1 protein-contact clashes
72% of hydrophobic surface is solvent-exposed (18/25 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Interaction summary
HB 10
HY 5
PI 0
CLASH 1
⚠ Exposure 72%
Interaction summary
HB 10
HY 5
PI 0
CLASH 1
⚠ Exposure 72%
Solvent-exposed hydrophobic surface — desolvation penalty likely
72% of hydrophobic surface is solvent-exposed (18/25 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 25
Buried (contacted) 7
Exposed 18
LogP 2.81
H-bonds 10
Exposed fragments:
phenyl (5/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (3/5 atoms exposed)aliphatic chain/group (4 atoms exposed)
| Final rank | 6.206 | Score | -18.246 |
|---|---|---|---|
| Inter norm | -0.565 | Intra norm | 0.012 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 4 |
| Artifact reason | excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 24.2 | ||
| Residues |
ARG22
ARG242
ARG342
ASP243
ASP385
CYS26
GLN341
GLU343
GLU384
LEU25
LEU382
SER282
THR21
THR241
THR285
| ||
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: permissive.
| 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 | 11 | Native recall | 0.73 |
| Jaccard | 0.58 | 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 |
HB · H-bonds
Mode: permissive. 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 445 | 4.154114730771459 | -0.650508 | -21.2918 | 4 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 322 | 4.177594072789776 | -0.880164 | -24.3996 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 321 | 4.458317025851118 | -0.686581 | -22.1581 | 2 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 519 | 5.10880226697905 | -0.759846 | -24.3321 | 2 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 262 | 6.070215521680314 | -0.577649 | -16.3414 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 392 | 6.165336770816363 | -0.667175 | -15.9997 | 7 | 19 | 9 | 0.60 | 0.40 | - | no | Open |
| 313 | 6.336293094901213 | -0.813527 | -23.824 | 10 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 446 | 6.564418399474676 | -0.665881 | -20.9553 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 389 | 8.687498308714803 | -0.670651 | -21.1159 | 4 | 14 | 9 | 0.60 | 0.40 | - | no | Open |
| 390 | 6.205806235919454 | -0.564556 | -18.2462 | 4 | 15 | 11 | 0.73 | 0.40 | - | yes | Current |
| 391 | 6.480103485589231 | -0.626207 | -20.1522 | 8 | 17 | 10 | 0.67 | 0.40 | - | yes | Open |
| 443 | 6.820676061891411 | -0.671391 | -13.5242 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 264 | 7.174772081194362 | -0.650939 | -17.2384 | 2 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 263 | 7.656899628235206 | -0.637697 | -19.0088 | 3 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 518 | 8.340988083078011 | -0.77009 | -22.3033 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 444 | 8.4294322427143 | -0.690095 | -19.2866 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 516 | 8.438261706799205 | -0.666752 | -19.2267 | 1 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 517 | 8.501233646691418 | -0.906175 | -22.1958 | 4 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 261 | 9.098563270173853 | -0.686392 | -20.0831 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 312 | 11.190688532722767 | -0.742864 | -24.4344 | 9 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
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.