Molecular metrics status: queued
Pose metrics recompute is queued in the background.
Metrics cached · SASA missing
3D complex viewer
Viewer legend
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
2
Internal clashes
2
Native overlap
contact recall 0.69, Jaccard 0.43
Reason: no major geometry red flags detected
2 protein-contact clashes
50% of hydrophobic surface appears solvent-exposed (18/36 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Interaction summary
HB 9
HY 15
PI 0
CLASH 2
⚠ Exposure 50%
Interaction summary
HB 9
HY 15
PI 0
CLASH 2
⚠ Exposure 50%
Partial hydrophobic solvent exposure
50% of hydrophobic surface appears solvent-exposed (18/36 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 36
Buried (contacted) 18
Exposed 18
LogP -0.86
H-bonds 9
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (4/5 atoms exposed)phenyl (5/6 atoms exposed)phenyl (2/3 atoms exposed)aliphatic chain/group (5 atoms exposed)
| Final rank | 56.118 | Score | -22.559 |
|---|---|---|---|
| Inter norm | -0.248 | Intra norm | -0.185 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 9 |
| Artifact reason | geometry warning; 17 clashes; 10 protein contact clashes | ||
| Residues |
CYS52
CYS57
GLU18
GLY13
GLY49
GLY50
ILE106
ILE339
LEU17
MET113
PRO336
SER14
THR335
TRP21
TYR110
VAL53
VAL58
| ||
Protein summary
493 residues
| Protein target | T18 | Atoms | 7550 |
|---|---|---|---|
| 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:319; TYR:294; ASP:276; 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
A:FAD501
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6RB5 | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASP116
GLU18
GLY112
ILE106
LEU17
MET113
SER109
THR117
THR335
TRP21
TYR110
VAL53
VAL58
| ||
| Current overlap | 9 | Native recall | 0.69 |
| Jaccard | 0.43 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 199 | 6.9721319050429695 | -0.256723 | -17.4424 | 8 | 14 | 0 | 0.00 | - | - | no | Open |
| 297 | 7.209211835491099 | -0.195156 | -8.85511 | 6 | 10 | 9 | 0.69 | - | - | no | Open |
| 290 | 7.506933222957909 | -0.236073 | -17.9477 | 5 | 12 | 7 | 0.54 | - | - | no | Open |
| 294 | 7.696876773300794 | -0.292224 | -19.6104 | 7 | 16 | 11 | 0.85 | - | - | no | Open |
| 194 | 7.887915322669828 | -0.248145 | -14.8078 | 2 | 14 | 0 | 0.00 | - | - | no | Open |
| 201 | 8.635014115846241 | -0.28001 | -23.5838 | 5 | 12 | 0 | 0.00 | - | - | no | Open |
| 321 | 55.61539314998887 | -0.240603 | -8.24915 | 8 | 16 | 6 | 0.46 | - | - | no | Open |
| 296 | 55.8881730493306 | -0.275847 | -14.7951 | 7 | 15 | 9 | 0.69 | - | - | no | Open |
| 319 | 55.90583818539341 | -0.246221 | -13.7877 | 4 | 11 | 9 | 0.69 | - | - | no | Open |
| 313 | 56.00917804833882 | -0.216778 | -9.73627 | 3 | 14 | 9 | 0.69 | - | - | no | Open |
| 202 | 56.08029343742136 | -0.375613 | -8.67371 | 7 | 17 | 0 | 0.00 | - | - | no | Open |
| 306 | 56.11750962813012 | -0.248471 | -22.5589 | 9 | 17 | 9 | 0.69 | - | - | no | Current |
| 302 | 56.14429926613575 | -0.230545 | 7.0026 | 8 | 10 | 7 | 0.54 | - | - | no | Open |
| 305 | 56.23334881096826 | -0.362131 | -12.9521 | 7 | 13 | 10 | 0.77 | - | - | no | Open |
| 312 | 56.30715649887384 | -0.225119 | -15.1678 | 7 | 11 | 6 | 0.46 | - | - | no | Open |
| 211 | 56.312020853979284 | -0.241685 | -0.188122 | 3 | 15 | 0 | 0.00 | - | - | no | Open |
| 213 | 56.774520128227614 | -0.327037 | -21.1733 | 9 | 13 | 0 | 0.00 | - | - | no | Open |
| 215 | 56.77963816480555 | -0.319537 | -13.4046 | 7 | 16 | 0 | 0.00 | - | - | no | Open |
| 196 | 56.88956855224727 | -0.392762 | -28.0453 | 8 | 14 | 0 | 0.00 | - | - | no | Open |
| 198 | 57.685192185497186 | -0.369266 | -19.9513 | 11 | 15 | 0 | 0.00 | - | - | no | Open |
| 314 | 56.305359414066466 | -0.27672 | -11.3747 | 5 | 11 | 9 | 0.69 | - | - | yes | Open |
| 303 | 56.406622575346375 | -0.228201 | -14.1378 | 5 | 10 | 10 | 0.77 | - | - | yes | Open |
| 318 | 56.72664361366574 | -0.268602 | -14.9893 | 8 | 9 | 5 | 0.38 | - | - | yes | Open |
| 316 | 56.737571618556714 | -0.262695 | -10.9297 | 5 | 14 | 9 | 0.69 | - | - | yes | Open |
| 195 | 56.762108612558315 | -0.334104 | -19.4037 | 9 | 15 | 0 | 0.00 | - | - | yes | Open |
| 212 | 57.18763128291262 | -0.184906 | -7.36061 | 2 | 10 | 0 | 0.00 | - | - | yes | Open |
| 298 | 57.2467555211845 | -0.223027 | -17.4684 | 6 | 15 | 10 | 0.77 | - | - | yes | Open |
| 292 | 57.27430736657773 | -0.311465 | -25.3076 | 9 | 16 | 9 | 0.69 | - | - | yes | Open |
| 291 | 57.307188608127134 | -0.226195 | -20.248 | 1 | 11 | 11 | 0.85 | - | - | yes | Open |
| 308 | 57.53230175191836 | -0.191578 | -19.3003 | 1 | 13 | 12 | 0.92 | - | - | yes | Open |
| 310 | 57.539567259699226 | -0.244577 | -8.18397 | 4 | 11 | 8 | 0.62 | - | - | yes | Open |
| 204 | 57.60440080979279 | -0.192986 | -3.46874 | 3 | 9 | 0 | 0.00 | - | - | yes | Open |
| 309 | 57.65147001635165 | -0.212511 | -9.30339 | 5 | 7 | 7 | 0.54 | - | - | yes | Open |
| 311 | 57.65187196710947 | -0.182767 | -9.88364 | 5 | 10 | 10 | 0.77 | - | - | yes | Open |
| 209 | 57.836852138560076 | -0.289442 | -12.3556 | 5 | 15 | 0 | 0.00 | - | - | yes | Open |
| 299 | 58.09010562686003 | -0.233295 | -19.6953 | 4 | 12 | 10 | 0.77 | - | - | yes | Open |
| 320 | 58.13748183780514 | -0.279722 | -15.7852 | 7 | 10 | 7 | 0.54 | - | - | yes | Open |
| 205 | 58.31074579671323 | -0.271822 | -17.7319 | 5 | 16 | 0 | 0.00 | - | - | yes | Open |
| 214 | 58.33535371448205 | -0.312418 | -13.96 | 8 | 16 | 0 | 0.00 | - | - | yes | Open |
| 301 | 58.39748286080235 | -0.292668 | -15.2761 | 4 | 15 | 9 | 0.69 | - | - | yes | Open |
| 315 | 58.40903637082947 | -0.180028 | -10.6836 | 6 | 18 | 9 | 0.69 | - | - | yes | Open |
| 220 | 58.693393958346604 | -0.392629 | -12.1266 | 8 | 14 | 0 | 0.00 | - | - | yes | Open |
| 300 | 58.80084047949504 | -0.396565 | -13.2987 | 6 | 15 | 10 | 0.77 | - | - | yes | Open |
| 293 | 58.820270469184706 | -0.202878 | -15.5304 | 9 | 13 | 9 | 0.69 | - | - | yes | Open |
| 203 | 58.93556420001797 | -0.389386 | -26.0402 | 8 | 15 | 0 | 0.00 | - | - | yes | Open |
| 295 | 59.07008496572594 | -0.213861 | -12.7615 | 6 | 12 | 10 | 0.77 | - | - | yes | Open |
| 197 | 59.46078078934582 | -0.258166 | -8.15482 | 4 | 12 | 0 | 0.00 | - | - | yes | Open |
| 192 | 59.592119839242145 | -0.365478 | -19.2228 | 7 | 15 | 0 | 0.00 | - | - | yes | Open |
| 206 | 59.62024629982564 | -0.45353 | -12.4493 | 9 | 14 | 0 | 0.00 | - | - | yes | Open |
| 317 | 59.77430331346183 | -0.321419 | -3.35503 | 8 | 11 | 8 | 0.62 | - | - | yes | Open |
| 219 | 60.28703304204302 | -0.333837 | -10.4761 | 6 | 14 | 0 | 0.00 | - | - | yes | Open |
| 200 | 60.36795791469859 | -0.33542 | -0.540577 | 6 | 16 | 0 | 0.00 | - | - | yes | Open |
| 218 | 60.393746327749554 | -0.298524 | -12.0383 | 4 | 17 | 0 | 0.00 | - | - | yes | Open |
| 208 | 60.726190367033695 | -0.263021 | -25.5331 | 11 | 17 | 0 | 0.00 | - | - | yes | Open |
| 304 | 60.759270471741075 | -0.33284 | -17.9138 | 7 | 15 | 9 | 0.69 | - | - | yes | Open |
| 193 | 60.79378728167939 | -0.281704 | -13.189 | 4 | 16 | 0 | 0.00 | - | - | yes | Open |
| 217 | 61.90959600150663 | -0.341938 | -17.5522 | 9 | 17 | 0 | 0.00 | - | - | yes | Open |
| 216 | 62.18128844692616 | -0.404138 | -19.461 | 7 | 16 | 0 | 0.00 | - | - | yes | Open |
| 207 | 62.51658099761144 | -0.247821 | -12.6442 | 5 | 13 | 0 | 0.00 | - | - | yes | Open |
| 307 | 62.809454607073654 | -0.332337 | -16.7813 | 7 | 17 | 10 | 0.77 | - | - | yes | Open |
| 210 | 62.823582837327145 | -0.265972 | -19.746 | 8 | 12 | 0 | 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.