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
not computed
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.36
Reason: no major geometry red flags detected
1 protein-contact clashes
70% of hydrophobic surface is solvent-exposed (14/20 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Interaction summary
HB 16
HY 3
PI 1
CLASH 1
⚠ Exposure 70%
Interaction summary
HB 16
HY 3
PI 1
CLASH 1
⚠ Exposure 70%
Solvent-exposed hydrophobic surface — desolvation penalty likely
70% of hydrophobic surface is solvent-exposed (14/20 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) 6
Exposed 14
LogP 1.99
H-bonds 16
Exposed fragments:
phenyl (5/6 atoms exposed)phenyl (5/5 atoms exposed)aliphatic chain/group (6 atoms exposed)
| Final rank | 56.444 | Score | -21.805 |
|---|---|---|---|
| Inter norm | -0.909 | Intra norm | 0.102 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 10 |
| Artifact reason | excluded; geometry warning; 14 clashes; 1 protein clash | ||
| Residues |
ARG116
ARG140
ARG144
ASN106
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
SER46
THR74
TYR49
| ||
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 14 | Native recall | 0.82 |
| Jaccard | 0.78 | RMSD | - |
| HB strict | 5 | Strict recall | 0.38 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 6 | HB residue recall | 0.55 |
HB · H-bonds
Mode: permissive. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 379 | 3.833501698597253 | -0.819695 | -20.4764 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 185 | 4.555699753873322 | -0.909801 | -24.1087 | 9 | 14 | 14 | 0.82 | 0.45 | - | no | Open |
| 387 | 4.917795445967285 | -0.718913 | -19.769 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 388 | 4.991447660285043 | -0.756839 | -18.9055 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 190 | 5.734630989992848 | -0.798359 | -7.34748 | 8 | 18 | 15 | 0.88 | 0.36 | - | yes | Open |
| 191 | 6.080857047684436 | -0.922176 | -22.3703 | 9 | 14 | 14 | 0.82 | 0.45 | - | yes | Open |
| 383 | 55.2290438650911 | -0.799575 | -21.2306 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 382 | 55.46405644672543 | -0.776027 | -20.9763 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 384 | 55.48808620062124 | -0.815946 | -10.8675 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 389 | 55.59230288752161 | -0.918384 | -6.21142 | 10 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 386 | 55.62645846405681 | -0.762858 | -21.0098 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 385 | 55.77293248375302 | -0.853589 | -15.0216 | 11 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 186 | 55.87778265226053 | -0.956715 | -22.7723 | 9 | 18 | 15 | 0.88 | 0.55 | - | yes | Open |
| 390 | 56.082802349661165 | -0.790583 | -12.0945 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 380 | 56.2528173115541 | -0.890971 | -22.9629 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 188 | 56.39181189512129 | -0.975813 | -15.8287 | 10 | 16 | 15 | 0.88 | 0.36 | - | yes | Open |
| 193 | 56.44360488006948 | -0.90929 | -21.8047 | 10 | 15 | 14 | 0.82 | 0.36 | - | yes | Current |
| 187 | 56.77149227675992 | -0.852044 | -20.3923 | 9 | 15 | 15 | 0.88 | 0.45 | - | yes | Open |
| 194 | 56.89994114212671 | -0.886506 | -21.2074 | 9 | 15 | 14 | 0.82 | 0.36 | - | yes | Open |
| 189 | 57.25817164224165 | -0.959027 | -23.9142 | 7 | 17 | 14 | 0.82 | 0.27 | - | yes | Open |
| 196 | 57.28806051605334 | -0.874194 | -14.3479 | 9 | 14 | 14 | 0.82 | 0.45 | - | yes | Open |
| 195 | 57.43324915291483 | -0.823842 | -20.6912 | 8 | 15 | 14 | 0.82 | 0.27 | - | yes | Open |
| 192 | 57.878380058832974 | -0.912172 | -21.8572 | 9 | 14 | 14 | 0.82 | 0.45 | - | yes | Open |
| 381 | 58.91972562060442 | -0.961277 | -15.3123 | 13 | 16 | 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.