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 mixed
SASA missing
Strain ΔE
23.6 kcal/mol
Protein clashes
2
Internal clashes
4
Native overlap
contact recall 0.41, Jaccard 0.35, H-bond role recall 0.40
Reason: no major geometry red flags detected
2 protein-contact clashes
4 intramolecular clashes
43% of hydrophobic surface appears solvent-exposed (10/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Interaction summary
HB 11
HY 11
PI 1
CLASH 4
⚠ Exposure 43%
Interaction summary
HB 11
HY 11
PI 1
CLASH 4
⚠ Exposure 43%
Partial hydrophobic solvent exposure
43% of hydrophobic surface appears solvent-exposed (10/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 23
Buried (contacted) 13
Exposed 10
LogP 3.5
H-bonds 11
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (4 atoms exposed)
| Final rank | 6.659 | Score | -22.679 |
|---|---|---|---|
| Inter norm | -0.876 | Intra norm | 0.168 |
| Top1000 | no | Excluded | yes |
| Contacts | 15 | H-bonds | 11 |
| Artifact reason | excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 23.6 | ||
| Residues |
ARG222
ARG228
ARG287
ARG331
ASP330
GLN165
GLY197
GLY286
ILE285
LEU227
LEU332
MET333
NDP800
PHE198
PHE230
| ||
Protein summary
493 residues
| Protein target | T19 | Atoms | 7541 |
|---|---|---|---|
| Residues | 493 | 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:330; TYR:294; ASP:264; MET:221 | ||
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
C:NDP800
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 2WOV | Contacts | 27 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA284
ALA365
ARG222
ARG228
ARG287
ASN223
ASN254
GLN165
GLU202
GLY195
GLY196
GLY197
GLY286
ILE199
ILE285
LEU227
LEU334
LYS60
MET333
NDP800
PHE198
PHE367
PRO167
SER200
TYR221
VAL194
VAL366
| ||
| Current overlap | 11 | Native recall | 0.41 |
| Jaccard | 0.35 | RMSD | - |
| HB strict | 2 | Strict recall | 0.17 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.50 |
HB · H-bonds
Mode: strict. 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1801 | 5.367232520461431 | -0.772606 | -25.8194 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2120 | 5.907300567034349 | -0.941146 | -34.7577 | 14 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2747 | 6.086751773013707 | -0.874831 | -34.2886 | 3 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 2748 | 6.097069785992167 | -0.767969 | -24.2069 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2126 | 6.2014725476204005 | -0.793826 | -18.2017 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1308 | 6.517706619509177 | -0.973853 | -26.7392 | 9 | 14 | 10 | 0.37 | 0.40 | - | no | Open |
| 2124 | 6.642103934590084 | -0.797068 | -28.2031 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2742 | 6.6830267570729855 | -0.859263 | -23.9307 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2750 | 6.585366067878165 | -0.863512 | -26.3872 | 7 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1299 | 6.6593401183109115 | -0.876321 | -22.6793 | 11 | 15 | 11 | 0.41 | 0.40 | - | yes | Current |
| 2118 | 6.682457663918106 | -0.736747 | -22.3273 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2741 | 6.786905516811708 | -0.822923 | -24.2228 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2743 | 6.837635110622788 | -0.866448 | -28.7551 | 2 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1301 | 7.0076032406189945 | -0.905193 | -28.9298 | 5 | 20 | 8 | 0.30 | 0.40 | - | yes | Open |
| 2746 | 7.021849647225297 | -0.818553 | -30.5523 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1306 | 7.0415945663997475 | -0.870294 | -22.8443 | 9 | 12 | 9 | 0.33 | 0.40 | - | yes | Open |
| 2128 | 7.157774610521784 | -0.736973 | -27.9398 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1795 | 7.313484330308676 | -0.851059 | -29.7741 | 9 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2119 | 8.114891865585493 | -0.916979 | -25.7724 | 12 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2751 | 8.202237441527908 | -0.834742 | -25.8662 | 7 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2127 | 8.279434102266139 | -0.803037 | -19.4058 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2745 | 8.309031354637213 | -0.850042 | -24.6445 | 6 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1298 | 8.310655891452122 | -0.97393 | -22.1474 | 9 | 13 | 10 | 0.37 | 0.60 | - | yes | Open |
| 1297 | 8.63587262115682 | -0.901608 | -25.9777 | 8 | 14 | 10 | 0.37 | 0.20 | - | yes | Open |
| 1794 | 8.82370340040292 | -0.797948 | -27.6703 | 5 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1793 | 9.138448583868211 | -0.920824 | -30.0544 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1303 | 9.196347428629968 | -0.832002 | -25.0126 | 12 | 16 | 11 | 0.41 | 0.20 | - | yes | Open |
| 1799 | 9.244438625303681 | -0.804014 | -25.7232 | 5 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2121 | 9.53254863791124 | -0.680647 | -22.4368 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1797 | 9.715065754999099 | -0.825682 | -32.7575 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1305 | 10.012223949697486 | -0.895981 | -24.9947 | 8 | 15 | 10 | 0.37 | 0.20 | - | yes | Open |
| 1790 | 10.149218490933112 | -0.783515 | -13.5169 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1791 | 10.245986114608085 | -0.941618 | -25.4705 | 10 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1800 | 10.741750833401587 | -1.01666 | -29.6167 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2122 | 11.272369356899308 | -0.829979 | -25.3704 | 11 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1304 | 11.769272289941126 | -0.984339 | -27.765 | 14 | 12 | 11 | 0.41 | 0.60 | - | yes | Open |
| 2740 | 57.009426729198395 | -0.728997 | -26.2534 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2744 | 57.30989274861336 | -0.770873 | -28.035 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2125 | 57.99356427912366 | -0.7074 | -20.6961 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2117 | 58.00457238969527 | -0.643802 | -15.9561 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2749 | 58.89724316627725 | -0.912914 | -25.5723 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1796 | 59.842988485937475 | -1.05799 | -33.5598 | 8 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1300 | 60.17864593264646 | -1.03419 | -29.2761 | 14 | 15 | 13 | 0.48 | 0.60 | - | yes | Open |
| 2123 | 60.28733458360874 | -0.903731 | -33.6857 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1307 | 60.404675367460555 | -0.955739 | -31.2325 | 9 | 17 | 13 | 0.48 | 0.60 | - | yes | Open |
| 1798 | 61.45716650185719 | -0.921643 | -29.5114 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1792 | 61.92113818735912 | -1.07835 | -31.1008 | 9 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1302 | 64.40126654083736 | -0.897361 | -24.2532 | 11 | 22 | 10 | 0.37 | 0.40 | - | 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.