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
Reject
No SASA yet
Likely artefact or unreliable pose
Binding strong
Geometry medium
Native strong
SASA missing
Strain ΔE
39.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.72, Jaccard 0.57, H-bond role recall 0.20
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
Interaction summary
HB 6
HY 24
PI 4
CLASH 3
Interaction summary
HB 6
HY 24
PI 4
CLASH 3
| Final rank | 5.900 | Score | -26.281 |
|---|---|---|---|
| Inter norm | -0.963 | Intra norm | -0.011 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 4 |
| Artifact reason | geometry warning; 11 clashes; 9 protein contact clashes; high strain Δ 39.5 | ||
| Residues |
ALA40
ASN125
GLN124
GLU192
GLY191
GLY39
HIS144
HIS222
ILE126
LEU194
PHE189
PHE190
PHE51
PHE74
THR71
VAL187
VAL188
VAL221
| ||
Protein summary
287 residues
| Protein target | T11 | Atoms | 4391 |
|---|---|---|---|
| Residues | 287 | Chains | 1 |
| Residue summary | LEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 5OL0 | Contacts | 18 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN193
GLN220
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
LEU226
PHE189
PHE190
PHE199
PHE74
PRO223
THR71
VAL187
VAL188
VAL221
| ||
| Current overlap | 13 | Native recall | 0.72 |
| Jaccard | 0.57 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 976 | 3.725963286202594 | -1.30957 | -33.6603 | 12 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2327 | 4.096964183561333 | -1.05228 | -30.182 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 3072 | 4.4521658121106125 | -0.766941 | -20.0969 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 744 | 4.523667717252291 | -1.25191 | -32.6226 | 7 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 2968 | 4.5596903350546825 | -1.0015 | -27.2048 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 784 | 4.630887405506052 | -0.901881 | -22.2926 | 2 | 13 | 1 | 0.06 | 0.00 | - | no | Open |
| 3070 | 4.832518365754668 | -0.893622 | -24.2732 | 6 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1245 | 4.890463367622139 | -1.00246 | -29.0104 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1539 | 4.911094108151013 | -0.728068 | -18.0762 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 789 | 5.131472184269517 | -0.926251 | -24.8853 | 2 | 13 | 1 | 0.06 | 0.00 | - | no | Open |
| 787 | 5.548281609924738 | -0.852751 | -21.3044 | 1 | 12 | 1 | 0.06 | 0.00 | - | no | Open |
| 2966 | 5.7005705101682045 | -0.889641 | -22.6382 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1196 | 5.899769271662714 | -0.962721 | -26.2813 | 4 | 18 | 13 | 0.72 | 0.20 | - | no | Current |
| 1542 | 6.3127925535131055 | -0.843132 | -22.6989 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 861 | 6.377997963385409 | -0.94121 | -26.6787 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 980 | 6.551701347950366 | -1.1173 | -25.4413 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 786 | 6.808597452705019 | -0.914363 | -21.2318 | 2 | 13 | 1 | 0.06 | 0.00 | - | no | Open |
| 2964 | 6.886427946353083 | -0.856264 | -23.0552 | 5 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1010 | 7.408671293611844 | -1.12176 | -28.2281 | 10 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 992 | 7.41031777306122 | -0.9552 | -20.4555 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 3069 | 5.08222974628391 | -0.901066 | -24.1454 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1199 | 5.3054315442508475 | -0.875079 | -22.9236 | 3 | 20 | 12 | 0.67 | 0.20 | - | yes | Open |
| 788 | 5.595288997168039 | -0.880209 | -24.3479 | 2 | 13 | 1 | 0.06 | 0.00 | - | yes | Open |
| 2963 | 5.664947554071436 | -1.02855 | -27.026 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1541 | 5.975886762699564 | -0.76536 | -19.0371 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1011 | 6.101892322098901 | -1.08066 | -26.4646 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1198 | 6.292092672987181 | -0.930634 | -26.173 | 10 | 14 | 14 | 0.78 | 0.60 | - | yes | Open |
| 2323 | 6.313896537521306 | -0.894306 | -22.1695 | 2 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2326 | 6.514535612975343 | -0.987141 | -21.3955 | 4 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 743 | 6.7538176312691025 | -1.19073 | -29.8295 | 8 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1538 | 6.857035124312529 | -0.776205 | -17.5182 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1194 | 7.113236760855778 | -0.866426 | -22.0336 | 3 | 15 | 12 | 0.67 | 0.20 | - | yes | Open |
| 2965 | 7.552429621926622 | -0.914149 | -25.3534 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1537 | 7.650336675401466 | -0.796181 | -20.743 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1543 | 7.652962705554535 | -0.850128 | -21.98 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1009 | 7.827333489442097 | -1.0222 | -26.8251 | 7 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 785 | 7.992331552127431 | -0.805383 | -20.8258 | 3 | 13 | 1 | 0.06 | 0.00 | - | yes | Open |
| 1195 | 8.088001666503295 | -0.949734 | -24.1142 | 8 | 15 | 13 | 0.72 | 0.80 | - | yes | Open |
| 745 | 8.088052672982203 | -1.21569 | -31.7738 | 9 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 978 | 8.239652498200421 | -1.22448 | -31.8995 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3073 | 8.245653336522212 | -0.924839 | -25.7132 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 979 | 8.31593892914662 | -1.21839 | -28.3093 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1013 | 8.470703369671075 | -1.0732 | -28.8909 | 14 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1244 | 8.490601006534428 | -0.960305 | -25.4464 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1193 | 8.505495413417659 | -0.902642 | -22.8728 | 8 | 15 | 14 | 0.78 | 0.60 | - | yes | Open |
| 1197 | 8.642741608851852 | -1.08116 | -27.9486 | 7 | 17 | 12 | 0.67 | 0.20 | - | yes | Open |
| 1008 | 8.76423981282301 | -0.935135 | -25.7853 | 9 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2325 | 8.796722728576952 | -1.07172 | -28.3571 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1540 | 8.925783600326923 | -0.742464 | -15.947 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 746 | 8.968390532111323 | -1.17375 | -31.7016 | 10 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3071 | 8.99057834845964 | -0.784302 | -15.8048 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2967 | 9.170157968850281 | -0.976077 | -27.002 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2328 | 9.278822190931775 | -0.959989 | -25.8197 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 862 | 9.295844880558743 | -1.14475 | -30.9484 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 993 | 9.45080372061048 | -0.770327 | -18.0331 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 977 | 9.585854727229679 | -1.22911 | -31.2395 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1246 | 9.610255930126277 | -1.00961 | -29.4309 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3068 | 10.121919958869 | -0.80158 | -21.1804 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1012 | 10.16499353802062 | -1.1408 | -30.4082 | 8 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 3074 | 10.225125480925996 | -0.816289 | -20.1152 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 863 | 10.588319598395609 | -1.01589 | -29.1184 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 747 | 10.644785406466566 | -1.0815 | -28.7503 | 8 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2324 | 10.987677217752333 | -0.897714 | -26.3186 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 991 | 11.328862090659927 | -0.958753 | -24.3683 | 6 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 990 | 11.388062374646408 | -0.983958 | -24.6706 | 6 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 864 | 11.448545983706115 | -1.05756 | -28.2634 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 749 | 12.003813205196298 | -1.04534 | -29.1571 | 11 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 748 | 13.299026769487188 | -1.26034 | -34.3636 | 9 | 22 | 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.