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 medium
Native strong
SASA missing
Strain ΔE
15.6 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.62, Jaccard 0.44
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
44% of hydrophobic surface appears solvent-exposed (11/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Interaction summary
HB 6
HY 15
PI 0
CLASH 3
⚠ Exposure 44%
Interaction summary
HB 6
HY 15
PI 0
CLASH 3
⚠ Exposure 44%
Partial hydrophobic solvent exposure
44% of hydrophobic surface appears solvent-exposed (11/25 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 25
Buried (contacted) 14
Exposed 11
LogP 4.85
H-bonds 6
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 7.182 | Score | -20.002 |
|---|---|---|---|
| Inter norm | -0.774 | Intra norm | 0.129 |
| Top1000 | no | Excluded | yes |
| Contacts | 13 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 15.6 | ||
| Residues |
ALA209
ALA90
GLY214
GLY215
GLY246
LYS211
LYS216
LYS89
MET70
PRO212
PRO213
TYR210
VAL88
| ||
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 8 | Native recall | 0.62 |
| Jaccard | 0.44 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1639 | 3.8859896640197125 | -0.982767 | -29.5145 | 8 | 15 | 0 | 0.00 | - | - | no | Open |
| 1636 | 4.549015867151678 | -1.10437 | -29.7121 | 5 | 14 | 0 | 0.00 | - | - | no | Open |
| 1640 | 4.589063954345467 | -1.13404 | -36.6273 | 9 | 15 | 0 | 0.00 | - | - | no | Open |
| 1641 | 4.611682678094433 | -1.0058 | -24.1292 | 9 | 16 | 0 | 0.00 | - | - | no | Open |
| 2155 | 4.798672856435321 | -0.564127 | -17.0689 | 4 | 10 | 0 | 0.00 | - | - | no | Open |
| 2158 | 4.914259836890067 | -0.592816 | -16.8997 | 5 | 9 | 0 | 0.00 | - | - | no | Open |
| 1642 | 6.2021900130432455 | -1.10543 | -31.2624 | 5 | 13 | 0 | 0.00 | - | - | no | Open |
| 3364 | 6.441977026356429 | -0.672478 | -17.4126 | 4 | 15 | 8 | 0.62 | - | - | no | Open |
| 1637 | 7.473577380676946 | -0.935742 | -26.9912 | 13 | 17 | 0 | 0.00 | - | - | no | Open |
| 3361 | 5.826222242506817 | -0.688688 | -21.2997 | 3 | 14 | 10 | 0.77 | - | - | yes | Open |
| 1635 | 6.575052123141045 | -0.970524 | -25.8755 | 9 | 16 | 0 | 0.00 | - | - | yes | Open |
| 3360 | 7.181752922019048 | -0.774253 | -20.0016 | 6 | 13 | 8 | 0.62 | - | - | yes | Current |
| 3365 | 7.441339039411924 | -0.734226 | -22.3587 | 6 | 15 | 12 | 0.92 | - | - | yes | Open |
| 1638 | 7.675340417031416 | -1.0434 | -28.6076 | 6 | 11 | 0 | 0.00 | - | - | yes | Open |
| 2156 | 8.023149214431585 | -0.491689 | -18.5876 | 3 | 9 | 0 | 0.00 | - | - | yes | Open |
| 3362 | 8.113600907048612 | -0.770265 | -24.5026 | 3 | 18 | 10 | 0.77 | - | - | yes | Open |
| 2157 | 8.337208626052 | -0.626761 | -20.1534 | 7 | 10 | 0 | 0.00 | - | - | yes | Open |
| 3363 | 8.702302837810077 | -0.684514 | -18.8585 | 9 | 15 | 13 | 1.00 | - | - | yes | Open |
| 3359 | 8.92983169995505 | -0.723066 | -21.4999 | 2 | 15 | 7 | 0.54 | - | - | 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.