O S O O N N H + N H N N O N
Ligand: Ligand from 1XP0(A) > VDN(A-201) Reference receptor: 2CHM(A)
Top 5 Results
Rank IFP Scorea
1 2.7
2 2.7
3 2.2
4 2.0
5 1.9
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 S O O N N H + N H N N O N TYR 612A HIS 613A HIS 617A LEU 725A ASP 764A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A 2nd 493th 59.6% 74.6% 91.3% 8.1% 92.1% 7.5% 50.8% 12.8% Legend side-chain backbone & side-chain ligand acceptor ligand donor contact only stacking Residue Styles Interaction Styles Legend Torsion Fluctuation 0 45 90 135 180 225 270 315 O S O O N N H + N H N N O N TYR 612A HIS 613A HIS 617A LEU 725A ASP 764A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A Legend rigid flexible Legend B-factor O S O O N N H + N H N N O N TYR 612A HIS 613A HIS 617A LEU 725A ASP 764A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A 0.0 10.0 25.0 50.0 100.0 26.67 Contact Map O S O O N N H + N H N N O N TYR 612A HIS 613A HIS 617A LEU 725A ASP 764A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A
Interactions O S O O N N H + N H N N O N TYR 612A HIS 613A HIS 617A THR 723A ASP 724A LEU 725A THR 761A ASP 764A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A TRP 853A 2nd 498th 69.4% 3.0% 87.9% 10.5% 59.4% 20.7% 1.6% 6.6% 9.9% Legend backbone side-chain backbone & side-chain ligand acceptor non-ideal ligand acceptor ligand donor contact only Residue Styles Interaction Styles Legend Torsion Fluctuation 0 45 90 135 180 225 270 315 O S O O N N H + N H N N O N TYR 612A HIS 613A HIS 617A THR 723A ASP 724A LEU 725A THR 761A ASP 764A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A TRP 853A Legend rigid flexible Legend B-factor O S O O N N H + N H N N O N TYR 612A HIS 613A HIS 617A THR 723A ASP 724A LEU 725A THR 761A ASP 764A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A TRP 853A 0.0 10.0 25.0 50.0 100.0 29.97 Contact Map O S O O N N H + N H N N O N TYR 612A HIS 613A HIS 617A THR 723A ASP 724A LEU 725A THR 761A ASP 764A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A TRP 853A
Interactions O S O O N N H + N H N N O N TYR 612A HIS 617A LEU 725A TYR 728A THR 761A ASP 764A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A 2nd 62th 32.8% 6.6% 19.7% 4.9% 1.6% 6.6% Legend side-chain backbone & side-chain ligand acceptor non-ideal ligand acceptor contact only stacking salt-bridge ligand(+) Residue Styles Interaction Styles Legend Torsion Fluctuation 0 45 90 135 180 225 270 315 O S O O N N H + N H N N O N TYR 612A HIS 617A LEU 725A TYR 728A THR 761A ASP 764A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A Legend rigid flexible Legend B-factor O S O O N N H + N H N N O N TYR 612A HIS 617A LEU 725A TYR 728A THR 761A ASP 764A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A 0.0 10.0 25.0 50.0 100.0 16.05 Contact Map O S O O N N H + N H N N O N TYR 612A HIS 617A LEU 725A TYR 728A THR 761A ASP 764A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A
Interactions O S O O N N H + N H N N O N TYR 612A HIS 613A SER 661A GLN 663A LEU 725A LEU 765A ALA 767A ILE 768A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A MET 805A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A 2nd 472th 95.3% 4.0% 59.0% 37.2% 76.9% 32.9% 15.7% 14.0% 5.1% 0.6% 5.5% Legend side-chain backbone & side-chain ligand acceptor ligand donor contact only stacking Residue Styles Interaction Styles Legend Torsion Fluctuation 0 45 90 135 180 225 270 315 O S O O N N H + N H N N O N TYR 612A HIS 613A SER 661A GLN 663A LEU 725A LEU 765A ALA 767A ILE 768A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A MET 805A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A Legend rigid flexible Legend B-factor O S O O N N H + N H N N O N TYR 612A HIS 613A SER 661A GLN 663A LEU 725A LEU 765A ALA 767A ILE 768A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A MET 805A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A 0.0 10.0 25.0 50.0 100.0 22.19 Contact Map O S O O N N H + N H N N O N TYR 612A HIS 613A SER 661A GLN 663A LEU 725A LEU 765A ALA 767A ILE 768A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A MET 805A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A
Interactions O S O O N N H + N H N N O N TYR 612A HIS 613A SER 661A GLN 663A LEU 725A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A MET 805A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A 2nd 223th 95.9% 3.6% 17.6% 14.9% 50.0% 8.6% 35.6% 50.0% 0.9% 27.0% 2.3% Legend side-chain backbone & side-chain ligand acceptor ligand donor contact only stacking Residue Styles Interaction Styles Legend Torsion Fluctuation 0 45 90 135 180 225 270 315 O S O O N N H + N H N N O N TYR 612A HIS 613A SER 661A GLN 663A LEU 725A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A MET 805A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A Legend rigid flexible Legend B-factor O S O O N N H + N H N N O N TYR 612A HIS 613A SER 661A GLN 663A LEU 725A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A MET 805A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A 0.0 10.0 25.0 50.0 100.0 24.02 Contact Map O S O O N N H + N H N N O N TYR 612A HIS 613A SER 661A GLN 663A LEU 725A LEU 765A ALA 767A ILE 768A GLN 775A ILE 778A ALA 779A VAL 782A ALA 783A PHE 786A LEU 804A MET 805A ILE 813A MET 816A GLN 817A PHE 820A ILE 824A

Induced-Fit Posing Results Full Summary Table