Molecular metrics status: queued
Pose metrics recompute is queued in the background.
Metrics cached · SASA missing
py3Dmol interaction viewer
Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: weak
Geometry reliability: low
Reason: geometry warning, clashes
Interaction summary
Collapsible panels
H-bonds 6
Hydrophobic 24
π–π 0
Clashes 19
Severe clashes 2
| Final rank | 62.689834912544335 | Score | -11.7825 |
|---|---|---|---|
| Inter norm | -0.324112 | Intra norm | 0.127737 |
| Top1000 | no | Excluded | yes |
| Contacts | 16 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 24 clashes; 2 protein clashes | ||
| Residues | A:NDP301;B:ARG48;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:LYS90;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:SER86;B:THR54;B:THR83;B:VAL87 | ||
Protein summary
511 residues
| Protein target | T09 | Atoms | 8170 |
|---|---|---|---|
| Residues | 511 | Chains | 2 |
| Residue summary | LEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3CL9 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 9 |
| IFP residues | A:NDP301; B:ALA32; B:ARG97; B:ASP52; B:GLY157; B:ILE45; B:LEU94; B:LYS57; B:MET53; B:PHE55; B:PHE56; B:PHE91; B:PRO88; B:SER86; B:THR180; B:THR83; B:TYR162; B:VAL156; B:VAL30; B:VAL31; B:VAL87 | ||
| Current overlap | 12 | Native recall | 0.57 |
| Jaccard | 0.48 | RMSD | - |
| H-bond strict | 3 | Strict recall | 0.43 |
| H-bond same residue+role | 2 | Role recall | 0.33 |
| H-bond same residue | 2 | Residue recall | 0.33 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
No π–π interactions detected for this pose.
Hydrophobic contacts
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 308 | 10.187776875894498 | -0.389625 | -14.0914 | 7 | 22 | 17 | 0.81 | 0.17 | - | no | Open |
| 251 | 10.817214754608916 | -0.335539 | 14.8515 | 7 | 17 | 8 | 0.38 | 0.33 | - | no | Open |
| 230 | 12.328602060987404 | -0.405839 | 13.3472 | 8 | 28 | 0 | 0.00 | 0.00 | - | no | Open |
| 295 | 12.49252057201819 | -0.305501 | 1.41975 | 7 | 15 | 9 | 0.43 | 0.17 | - | no | Open |
| 254 | 12.696343691454683 | -0.355563 | 9.20041 | 6 | 16 | 9 | 0.43 | 0.33 | - | no | Open |
| 260 | 10.75793792558986 | -0.331642 | -13.0434 | 4 | 16 | 12 | 0.57 | 0.33 | - | yes | Open |
| 269 | 11.491955194970345 | -0.260003 | -1.84621 | 7 | 27 | 0 | 0.00 | 0.00 | - | yes | Open |
| 265 | 11.508293973490144 | -0.322715 | -8.15239 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 271 | 11.59079879424498 | -0.311338 | -5.46086 | 7 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 290 | 11.614784671387262 | -0.263087 | -7.39671 | 4 | 19 | 11 | 0.52 | 0.33 | - | yes | Open |
| 276 | 11.817302312983886 | -0.242855 | -0.398738 | 7 | 17 | 12 | 0.57 | 0.17 | - | yes | Open |
| 236 | 12.13021181501557 | -0.416264 | -1.18293 | 9 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 278 | 12.139884979177562 | -0.398065 | -15.9594 | 7 | 19 | 14 | 0.67 | 0.17 | - | yes | Open |
| 223 | 12.186965071024044 | -0.328556 | -3.53569 | 11 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 283 | 12.343104267328211 | -0.341213 | -13.379 | 7 | 18 | 13 | 0.62 | 0.50 | - | yes | Open |
| 247 | 13.603368888336103 | -0.333016 | -2.78915 | 11 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 250 | 15.608682427591573 | -0.386018 | 1.94035 | 10 | 26 | 0 | 0.00 | 0.00 | - | yes | Open |
| 245 | 15.655872103387644 | -0.367126 | 0.844923 | 7 | 26 | 0 | 0.00 | 0.00 | - | yes | Open |
| 273 | 58.727283074605026 | -0.297045 | -9.94073 | 3 | 16 | 8 | 0.38 | 0.17 | - | yes | Open |
| 249 | 59.09251035133274 | -0.290303 | -1.57946 | 6 | 15 | 9 | 0.43 | 0.17 | - | yes | Open |
| 266 | 59.83072064989451 | -0.319184 | -13.8233 | 6 | 20 | 14 | 0.67 | 0.50 | - | yes | Open |
| 261 | 59.91576318626573 | -0.329481 | -7.22486 | 7 | 17 | 11 | 0.52 | 0.33 | - | yes | Open |
| 267 | 60.025100202361415 | -0.318697 | -26.9689 | 6 | 16 | 9 | 0.43 | 0.17 | - | yes | Open |
| 252 | 60.03159807745796 | -0.328663 | -1.07622 | 8 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 275 | 60.07299851984889 | -0.311254 | -8.04627 | 8 | 13 | 7 | 0.33 | 0.33 | - | yes | Open |
| 257 | 60.14424424203572 | -0.283951 | -15.2394 | 6 | 17 | 14 | 0.67 | 0.83 | - | yes | Open |
| 315 | 60.166401442000776 | -0.348534 | -9.07217 | 5 | 16 | 12 | 0.57 | 0.17 | - | yes | Open |
| 215 | 60.32194810285411 | -0.308921 | -9.04869 | 9 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 245 | 60.34979931244403 | -0.20925 | -12.1604 | 6 | 15 | 9 | 0.43 | 0.33 | - | yes | Open |
| 263 | 60.44221396904696 | -0.315587 | -9.38143 | 7 | 17 | 12 | 0.57 | 0.17 | - | yes | Open |
| 286 | 60.44394517009836 | -0.281397 | 6.74597 | 6 | 16 | 10 | 0.48 | 0.17 | - | yes | Open |
| 272 | 60.52364880366187 | -0.374435 | -13.568 | 8 | 19 | 11 | 0.52 | 0.33 | - | yes | Open |
| 246 | 60.655353531427956 | -0.303777 | -8.02746 | 5 | 14 | 12 | 0.57 | 0.50 | - | yes | Open |
| 281 | 60.85904507630983 | -0.310712 | -7.53663 | 7 | 19 | 11 | 0.52 | 0.17 | - | yes | Open |
| 270 | 60.87908214118052 | -0.331584 | 0.212491 | 10 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 214 | 61.009689067648736 | -0.448825 | -11.1807 | 12 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 264 | 61.05085932976517 | -0.249228 | -1.82296 | 5 | 17 | 9 | 0.43 | 0.33 | - | yes | Open |
| 277 | 61.1801226410267 | -0.295097 | 3.93135 | 3 | 14 | 12 | 0.57 | 0.17 | - | yes | Open |
| 304 | 61.30109612440822 | -0.279422 | -1.32053 | 6 | 19 | 9 | 0.43 | 0.33 | - | yes | Open |
| 256 | 61.3510167158358 | -0.428515 | -6.46649 | 11 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 314 | 61.36615076493468 | -0.361208 | -9.55839 | 7 | 15 | 12 | 0.57 | 0.33 | - | yes | Open |
| 262 | 61.403679124746475 | -0.286409 | -15.8393 | 4 | 18 | 13 | 0.62 | 0.17 | - | yes | Open |
| 296 | 61.43814968483497 | -0.294012 | -11.1679 | 7 | 16 | 10 | 0.48 | 0.17 | - | yes | Open |
| 309 | 61.539173507244804 | -0.445442 | -13.7743 | 7 | 18 | 12 | 0.57 | 0.17 | - | yes | Open |
| 229 | 61.63328341318787 | -0.473929 | 1.17179 | 15 | 27 | 0 | 0.00 | 0.00 | - | yes | Open |
| 285 | 61.65331984172977 | -0.252009 | -16.4742 | 4 | 16 | 10 | 0.48 | 0.33 | - | yes | Open |
| 268 | 61.662645467542234 | -0.274759 | 6.68605 | 7 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 313 | 61.790820645641986 | -0.299629 | -9.46728 | 6 | 15 | 9 | 0.43 | 0.17 | - | yes | Open |
| 291 | 61.86473066444046 | -0.366924 | 0.448089 | 6 | 20 | 14 | 0.67 | 0.33 | - | yes | Open |
| 269 | 61.915226577634975 | -0.256122 | -0.43124 | 6 | 14 | 9 | 0.43 | 0.00 | - | yes | Open |
| 274 | 61.91861935349805 | -0.256806 | 13.4954 | 7 | 14 | 9 | 0.43 | 0.33 | - | yes | Open |
| 237 | 61.92569724019516 | -0.420573 | -6.75059 | 12 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 265 | 61.97772576345385 | -0.316703 | -2.63698 | 6 | 19 | 11 | 0.52 | 0.17 | - | yes | Open |
| 244 | 62.01055354347465 | -0.30557 | -0.390767 | 7 | 17 | 12 | 0.57 | 0.33 | - | yes | Open |
| 213 | 62.051282590090686 | -0.430399 | 6.16249 | 8 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 221 | 62.11339506334698 | -0.338249 | -7.24603 | 9 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 263 | 62.18589167643906 | -0.343744 | -4.48547 | 10 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 297 | 62.192649232870124 | -0.226805 | -0.484154 | 5 | 15 | 6 | 0.29 | 0.17 | - | yes | Open |
| 253 | 62.24649024578429 | -0.36691 | 2.76971 | 9 | 18 | 11 | 0.52 | 0.17 | - | yes | Open |
| 227 | 62.27318066743283 | -0.404365 | 0.0422955 | 15 | 28 | 0 | 0.00 | 0.00 | - | yes | Open |
| 271 | 62.398482505752995 | -0.401196 | -5.87682 | 7 | 18 | 12 | 0.57 | 0.17 | - | yes | Open |
| 217 | 62.400655871167686 | -0.448277 | 11.7588 | 7 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 273 | 62.416307247031284 | -0.371725 | 5.40331 | 14 | 27 | 0 | 0.00 | 0.00 | - | yes | Open |
| 244 | 62.42626062576605 | -0.354327 | 12.3759 | 10 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 307 | 62.446339695705255 | -0.299876 | -8.25739 | 4 | 18 | 11 | 0.52 | 0.17 | - | yes | Open |
| 310 | 62.447316708868215 | -0.297194 | -1.1655 | 6 | 18 | 12 | 0.57 | 0.17 | - | yes | Open |
| 287 | 62.492945844437585 | -0.28064 | -4.5203 | 7 | 13 | 7 | 0.33 | 0.33 | - | yes | Open |
| 224 | 62.54060826339657 | -0.308986 | -11.7444 | 13 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 306 | 62.55551136371898 | -0.322512 | -2.76109 | 5 | 16 | 9 | 0.43 | 0.33 | - | yes | Open |
| 284 | 62.618357348880075 | -0.388477 | 4.41976 | 7 | 19 | 9 | 0.43 | 0.33 | - | yes | Open |
| 267 | 62.63269154335252 | -0.363919 | -4.52305 | 11 | 28 | 0 | 0.00 | 0.00 | - | yes | Open |
| 242 | 62.63511938552801 | -0.354994 | 6.34095 | 10 | 33 | 0 | 0.00 | 0.00 | - | yes | Open |
| 247 | 62.689834912544335 | -0.324112 | -11.7825 | 6 | 16 | 12 | 0.57 | 0.33 | - | yes | Current |
| 288 | 62.856322502716736 | -0.40034 | -19.4504 | 5 | 21 | 14 | 0.67 | 0.33 | - | yes | Open |
| 253 | 62.89841312460494 | -0.363918 | -11.6443 | 8 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 299 | 62.93565571671304 | -0.32006 | -4.43587 | 7 | 18 | 11 | 0.52 | 0.00 | - | yes | Open |
| 300 | 62.95894213055777 | -0.289208 | 7.73246 | 6 | 16 | 12 | 0.57 | 0.50 | - | yes | Open |
| 270 | 63.02479322884486 | -0.280519 | -3.55883 | 7 | 13 | 9 | 0.43 | 0.33 | - | yes | Open |
| 241 | 63.06494853205516 | -0.350415 | -4.56461 | 9 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 303 | 63.2208470766972 | -0.347963 | -10.9189 | 10 | 14 | 10 | 0.48 | 0.33 | - | yes | Open |
| 312 | 63.247203541603355 | -0.3489 | 16.0078 | 8 | 15 | 11 | 0.52 | 0.33 | - | yes | Open |
| 294 | 63.32549750715813 | -0.322474 | -5.86117 | 10 | 17 | 11 | 0.52 | 0.33 | - | yes | Open |
| 250 | 63.38462658102519 | -0.305591 | -6.97523 | 7 | 18 | 9 | 0.43 | 0.17 | - | yes | Open |
| 266 | 63.52357957373771 | -0.257021 | 5.27417 | 5 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 216 | 63.67327735895965 | -0.288489 | -0.32678 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 240 | 63.73763200868575 | -0.356695 | 3.85046 | 9 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 261 | 63.83232027849958 | -0.392117 | -18.3089 | 6 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 249 | 63.98731226102669 | -0.341237 | -3.22469 | 6 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 220 | 64.02433296977468 | -0.325945 | -16.8414 | 11 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 268 | 64.1346993710465 | -0.338683 | -4.45182 | 8 | 16 | 11 | 0.52 | 0.33 | - | yes | Open |
| 259 | 64.2732659372791 | -0.304646 | 3.16727 | 7 | 16 | 12 | 0.57 | 0.33 | - | yes | Open |
| 246 | 64.39993425843946 | -0.42083 | -19.5461 | 13 | 28 | 0 | 0.00 | 0.00 | - | yes | Open |
| 251 | 64.52447829838232 | -0.279147 | 20.3753 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 264 | 64.58833619456587 | -0.267177 | 27.1511 | 8 | 27 | 0 | 0.00 | 0.00 | - | yes | Open |
| 225 | 64.70045661552997 | -0.290952 | -6.17014 | 9 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 257 | 64.74125717318422 | -0.337537 | -6.77748 | 10 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 258 | 64.77388660826242 | -0.406521 | -15.1722 | 12 | 27 | 0 | 0.00 | 0.00 | - | yes | Open |
| 292 | 64.84037468551554 | -0.300976 | -13.2107 | 7 | 18 | 12 | 0.57 | 0.00 | - | yes | Open |
| 228 | 65.11117100621945 | -0.33731 | 15.1053 | 8 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 222 | 65.16822944820592 | -0.303315 | 9.26643 | 10 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 289 | 65.16996589846241 | -0.380786 | 3.21045 | 10 | 20 | 16 | 0.76 | 0.33 | - | yes | Open |
| 255 | 65.21454793438417 | -0.25523 | 13.3448 | 11 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 252 | 65.4738728341478 | -0.301158 | 9.65145 | 6 | 21 | 16 | 0.76 | 0.50 | - | yes | Open |
| 302 | 65.4876027158296 | -0.2793 | 7.66796 | 6 | 18 | 11 | 0.52 | 0.33 | - | yes | Open |
| 248 | 65.69049109251598 | -0.340921 | 8.61349 | 9 | 15 | 10 | 0.48 | 0.33 | - | yes | Open |
| 282 | 65.7462615146342 | -0.292525 | -2.81248 | 5 | 16 | 9 | 0.43 | 0.33 | - | yes | Open |
| 301 | 65.77330897473138 | -0.291152 | 2.69084 | 7 | 16 | 12 | 0.57 | 0.33 | - | yes | Open |
| 293 | 65.79759432615506 | -0.312965 | 4.97646 | 6 | 17 | 11 | 0.52 | 0.17 | - | yes | Open |
| 232 | 65.80987649974479 | -0.466578 | -9.79537 | 11 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 262 | 65.8227938223561 | -0.388975 | -10.6462 | 14 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 298 | 65.9051131902691 | -0.327286 | -16.927 | 9 | 16 | 8 | 0.38 | 0.17 | - | yes | Open |
| 218 | 65.93643929450515 | -0.459633 | 0.824723 | 10 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 254 | 65.96106528304557 | -0.340698 | 6.66344 | 11 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 256 | 65.97497652091492 | -0.2835 | 2.7114 | 7 | 19 | 12 | 0.57 | 0.17 | - | yes | Open |
| 235 | 66.01777733260269 | -0.363859 | -3.72442 | 12 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 258 | 66.06398799231141 | -0.309645 | -0.589558 | 7 | 14 | 8 | 0.38 | 0.33 | - | yes | Open |
| 239 | 66.1998224356813 | -0.338063 | -10.6739 | 10 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 255 | 66.7267359558756 | -0.313908 | 11.3508 | 6 | 17 | 8 | 0.38 | 0.17 | - | yes | Open |
| 238 | 66.77155246855557 | -0.385451 | 1.36904 | 10 | 29 | 0 | 0.00 | 0.00 | - | yes | Open |
| 260 | 66.87933888458997 | -0.538826 | 6.061 | 11 | 24 | 0 | 0.00 | 0.00 | - | yes | Open |
| 243 | 66.96195653278996 | -0.380579 | -4.52038 | 9 | 27 | 0 | 0.00 | 0.00 | - | yes | Open |
| 233 | 67.60460784353279 | -0.390942 | 15.1694 | 12 | 23 | 0 | 0.00 | 0.00 | - | yes | Open |
| 234 | 67.67748018027945 | -0.318232 | 29.8674 | 14 | 27 | 0 | 0.00 | 0.00 | - | yes | Open |
| 305 | 67.68267925517601 | -0.227556 | 11.4092 | 7 | 14 | 9 | 0.43 | 0.33 | - | yes | Open |
| 248 | 67.78128518343951 | -0.300929 | 12.4961 | 13 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 279 | 67.89833635993512 | -0.310089 | 6.38287 | 7 | 17 | 9 | 0.43 | 0.17 | - | yes | Open |
| 231 | 68.0568832582602 | -0.340818 | -3.79135 | 11 | 22 | 0 | 0.00 | 0.00 | - | yes | Open |
| 311 | 68.16314835438709 | -0.332809 | -4.35335 | 6 | 17 | 12 | 0.57 | 0.33 | - | yes | Open |
| 226 | 68.46353214696788 | -0.448734 | -13.1595 | 12 | 27 | 0 | 0.00 | 0.00 | - | yes | Open |
| 274 | 68.68666766102137 | -0.465856 | 4.31232 | 12 | 26 | 0 | 0.00 | 0.00 | - | yes | Open |
| 280 | 68.8142007515328 | -0.300588 | 6.22257 | 5 | 15 | 8 | 0.38 | 0.00 | - | yes | Open |
| 219 | 68.84688907107508 | -0.49995 | -21.706 | 11 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 272 | 68.97811190552831 | -0.325014 | 7.03915 | 13 | 25 | 0 | 0.00 | 0.00 | - | yes | Open |
| 259 | 70.43683354099466 | -0.446953 | 3.38313 | 11 | 27 | 0 | 0.00 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based 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.