O O S N N H 2 S N H
Ligand: Ligand from 2BTS(A) > U32(A-1299) Reference receptor: 2C6I(A)
Top 5 Results
Rank IFP Scorea
1 3.8
2 2.4
3 1.6
4 1.4
5 1.4
aWeighted sum of normalized MMPBSA, iBintScore, BintScore, and Chemgauss4. Higher combined scores represent greater confidence that the predicted induced-fit conformation is accurate.

Induced-Fit Posing Results Summary

Interactions O O S N N H 2 S N H ILE 10A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A GLU 81A PHE 82A LEU 83A HIS 84A GLN 85A ASP 86A LYS 89A GLN 131A LEU 134A ALA 144A ASP 145A 2nd 334th 66.4% 28.8% 46.8% 52.0% 97.9% 0.6% 98.8% 0.6% 2.4% 2.4% 7.8% Legend backbone side-chain backbone & side-chain ligand acceptor ligand donor contact only 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 ILE 10A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A GLU 81A PHE 82A LEU 83A HIS 84A GLN 85A ASP 86A LYS 89A GLN 131A LEU 134A ALA 144A ASP 145A Legend rigid flexible Legend B-factor O O S N N H 2 S N H ILE 10A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A GLU 81A PHE 82A LEU 83A HIS 84A GLN 85A ASP 86A LYS 89A GLN 131A LEU 134A ALA 144A ASP 145A 0.0 10.0 25.0 50.0 100.0 43.78 Contact Map O O S N N H 2 S N H ILE 10A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A GLU 81A PHE 82A LEU 83A HIS 84A GLN 85A ASP 86A LYS 89A GLN 131A LEU 134A ALA 144A ASP 145A
Interactions O O S N N H 2 S N H ILE 10A VAL 18A ALA 31A LEU 32A LYS 33A VAL 64A PHE 80A GLU 81A PHE 82A LEU 83A HIS 84A GLN 85A ASP 86A LYS 89A LEU 134A ALA 144A 2nd 496th 99.8% 99.6% 0.2% 69.1% 30.5% 2.0% 6.1% 2.0% 0.4% 1.4% Legend backbone side-chain backbone & side-chain ligand acceptor ligand donor contact only clash 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 ILE 10A VAL 18A ALA 31A LEU 32A LYS 33A VAL 64A PHE 80A GLU 81A PHE 82A LEU 83A HIS 84A GLN 85A ASP 86A LYS 89A LEU 134A ALA 144A Legend rigid flexible Legend B-factor O O S N N H 2 S N H ILE 10A VAL 18A ALA 31A LEU 32A LYS 33A VAL 64A PHE 80A GLU 81A PHE 82A LEU 83A HIS 84A GLN 85A ASP 86A LYS 89A LEU 134A ALA 144A 0.0 10.0 25.0 50.0 100.0 42.36 Contact Map O O S N N H 2 S N H ILE 10A VAL 18A ALA 31A LEU 32A LYS 33A VAL 64A PHE 80A GLU 81A PHE 82A LEU 83A HIS 84A GLN 85A ASP 86A LYS 89A LEU 134A ALA 144A
Interactions O O S N N H 2 S N H ILE 10A GLY 11A GLU 12A GLY 13A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A GLU 81A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A 2nd 284th 59.0% 31.4% 17.7% 97.5% 1.4% 1.4% 1.4% 4.6% 2.1% 69.3% 1.8% 3.5% 1.8% 14.8% 4.6% 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 ILE 10A GLY 11A GLU 12A GLY 13A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A GLU 81A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A Legend rigid flexible Legend B-factor O O S N N H 2 S N H ILE 10A GLY 11A GLU 12A GLY 13A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A GLU 81A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A 0.0 10.0 25.0 50.0 100.0 45.52 Contact Map O O S N N H 2 S N H ILE 10A GLY 11A GLU 12A GLY 13A VAL 18A ALA 31A LYS 33A VAL 64A PHE 80A GLU 81A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A
Interactions O O S N N H 2 S N H ILE 10A GLY 11A GLU 12A GLY 13A GLY 16A VAL 18A LYS 20A ALA 31A LYS 33A PHE 82A LEU 83A ASP 86A GLN 131A ASN 132A LEU 134A ASP 145A 2nd 497th 96.6% 2.8% 98.6% 1.2% 6.7% 66.3% 32.9% 3.8% 3.8% 76.6% 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 ILE 10A GLY 11A GLU 12A GLY 13A GLY 16A VAL 18A LYS 20A ALA 31A LYS 33A PHE 82A LEU 83A ASP 86A GLN 131A ASN 132A LEU 134A ASP 145A Legend rigid flexible Legend B-factor O O S N N H 2 S N H ILE 10A GLY 11A GLU 12A GLY 13A GLY 16A VAL 18A LYS 20A ALA 31A LYS 33A PHE 82A LEU 83A ASP 86A GLN 131A ASN 132A LEU 134A ASP 145A 0.0 10.0 25.0 50.0 100.0 34.45 Contact Map O O S N N H 2 S N H ILE 10A GLY 11A GLU 12A GLY 13A GLY 16A VAL 18A LYS 20A ALA 31A LYS 33A PHE 82A LEU 83A ASP 86A GLN 131A ASN 132A LEU 134A ASP 145A
Interactions O O S N N H 2 S N H ILE 10A GLY 11A GLU 12A GLY 13A THR 14A TYR 15A VAL 18A LYS 33A ASP 86A ASP 127A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A VAL 154A THR 158A VAL 164A 2nd 342th 77.7% 12.3% 79.5% 17.3% 97.9% 1.8% 5.0% 17.6% 12.0% 22.0% 4.1% 4.7% 15.0% 94.7% 2.6% 1.2% 3.8% 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 ILE 10A GLY 11A GLU 12A GLY 13A THR 14A TYR 15A VAL 18A LYS 33A ASP 86A ASP 127A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A VAL 154A THR 158A VAL 164A Legend rigid flexible Legend B-factor O O S N N H 2 S N H ILE 10A GLY 11A GLU 12A GLY 13A THR 14A TYR 15A VAL 18A LYS 33A ASP 86A ASP 127A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A VAL 154A THR 158A VAL 164A 0.0 10.0 25.0 50.0 100.0 32.04 Contact Map O O S N N H 2 S N H ILE 10A GLY 11A GLU 12A GLY 13A THR 14A TYR 15A VAL 18A LYS 33A ASP 86A ASP 127A LYS 129A GLN 131A ASN 132A LEU 134A ALA 144A ASP 145A VAL 154A THR 158A VAL 164A

Induced-Fit Posing Results Full Summary Table