O O S N N H 2 S N H
Ligand: Ligand from 2BTS(A) > U32(A-1299) Reference receptor: 2C6I(A)

Rank: 9
IFP Score: -0.7
# clusters: 2
Selected Traj ClusID: 0
Major Clusters (> 5% of trajectory)
Cluster Size <MMPBSA>a,b <iBintScore>a
0 54% -37.0 ± 0.3 -17.4 ± 0.3
1 43% -35.5 ± 0.3 -18.0 ± 0.3
Otherc 3% -35.6 ± 1.7 -17.0 ± 0.9
aEnsemble average ± 2*StdErr. bkcal/mol. c"Other" includes Minor clusters as well as Outliers from the clustering.

Clustering Details:
- 500 frames aligned by active site Cαs
- Ligand RMSD clustering with DBSCAN
- Produced 2 clusters with 14 Outliers
- 2 Major clusters (>5% of trajectory)

IFP Step2 MD Results Summary

Interactions O O S N N H 2 S N H GLU 12A GLY 13A THR 14A TYR 15A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A THR 158A VAL 164A 2nd 501th 86.4% 4.6% 99.6% 22.6% 4.6% 7.4% 41.4% 4.2% 31.6% Legend backbone side-chain backbone & side-chain ligand acceptor ligand donor contact only cation-pi Residue Styles Interaction Styles Legend Torsion Fluctuation 0 45 90 135 180 225 270 315 O O S N N H 2 S N H GLU 12A GLY 13A THR 14A TYR 15A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A THR 158A VAL 164A Legend rigid flexible Legend B-factor O O S N N H 2 S N H GLU 12A GLY 13A THR 14A TYR 15A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A THR 158A VAL 164A 0.0 10.0 25.0 50.0 100.0 35.26 Contact Map O O S N N H 2 S N H GLU 12A GLY 13A THR 14A TYR 15A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A THR 158A VAL 164A
Interactions O O S N N H 2 S N H GLU 12A GLY 13A THR 14A TYR 15A VAL 18A LYS 33A VAL 64A PHE 80A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A THR 158A VAL 164A 2nd 273th 4.4% 99.6% 91.5% 2.2% 13.6% 75.4% 1.1% 7.4% 55.9% Legend backbone side-chain backbone & side-chain ligand acceptor ligand donor contact only cation-pi Residue Styles Interaction Styles Legend Torsion Fluctuation 0 45 90 135 180 225 270 315 O O S N N H 2 S N H GLU 12A GLY 13A THR 14A TYR 15A VAL 18A LYS 33A VAL 64A PHE 80A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A THR 158A VAL 164A Legend rigid flexible Legend B-factor O O S N N H 2 S N H GLU 12A GLY 13A THR 14A TYR 15A VAL 18A LYS 33A VAL 64A PHE 80A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A THR 158A VAL 164A 0.0 10.0 25.0 50.0 100.0 32.00 Contact Map O O S N N H 2 S N H GLU 12A GLY 13A THR 14A TYR 15A VAL 18A LYS 33A VAL 64A PHE 80A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A THR 158A VAL 164A
Interactions O O S N N H 2 S N H GLY 13A THR 14A TYR 15A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A THR 158A VAL 164A 2nd 215th 79.4% 7.5% 99.1% 51.9% 4.7% 1.4% 0.5% 2.3% Legend backbone side-chain backbone & side-chain ligand acceptor ligand donor contact only clash cation-pi Residue Styles Interaction Styles Legend Torsion Fluctuation 0 45 90 135 180 225 270 315 O O S N N H 2 S N H GLY 13A THR 14A TYR 15A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A THR 158A VAL 164A Legend rigid flexible Legend B-factor O O S N N H 2 S N H GLY 13A THR 14A TYR 15A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A THR 158A VAL 164A 0.0 10.0 25.0 50.0 100.0 30.80 Contact Map O O S N N H 2 S N H GLY 13A THR 14A TYR 15A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A THR 158A VAL 164A
O O S N N H 2 S N H GLU 12A GLY 13A VAL 18A ALA 31A LYS 33A VAL 64A LYS 129A GLN 131A LEU 134A ALA 144A ASP 145A THR 158A GLU 162A Legend backbone side-chain backbone & side-chain ligand acceptor ligand donor contact only Residue Styles Interaction Styles Legend

Ligand Clustering based on Active Site Alignment


Cluster membership of ligand by Trajectory frame

2023-06-15T03:25:06.423357 image/svg+xml Matplotlib v3.3.2, https://matplotlib.org/

Trajectory Active Site Side Chain RMSD to the Input Reference Receptor

2023-06-15T04:07:36.306940 image/svg+xml Matplotlib v3.3.2, https://matplotlib.org/

Trajectory Active Site Side Chain TFD to the Input Reference Receptor

2023-06-15T04:07:36.427374 image/svg+xml Matplotlib v3.3.2, https://matplotlib.org/


Cluster Results by Starting Pose


How much time did each starting pose's trajectory spend in each major cluster?
How close is each ligand cluster to each starting pose?


Cluster RMSD AS SC RMSD AS SC TFD Cluster Percent Cluster 0 2.24 ± 0.02 Å 1.33 ± 0.04 Å 0.28 ± 0.00 54% Cluster 1 1.32 ± 0.02 Å 0.87 ± 0.04 Å 0.27 ± 0.00 43% Other 1.74 ± 0.19 Å 1.05 ± 0.21 Å 0.27 ± 0.01 3%

This Table tells us (1) how far each major cluster pose lies from each starting pose by computing the ensemble average RMSD (in Å) between them; and (2) the active site side chain RMSD and the TFD (torsion fingerprint deviation) of each major cluster protein from the input reference receptor. The "Other" category includes minor clusters as well as Outliers from the clustering.