UDPGlcA | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
38A ILE | 3.34 | 3 | |
Hydrogen bonds | |||
Residue | Distance H-A | Donor – acceptor atom | |
9A TYR | 2.79 | 36 [O3] - 128 [O2] | |
9A TYR | 2.45 | 136 [O3] - 31 [O.co2] | |
37A SER | 2.9 | 404 [O3] - 36 [O3] | |
63A GLU | 3.17 | 22 [O3] - 654 [O.co2] | |
87A GLN | 3.13 | 904 [Nam] - 31 [O.co2] | |
287A SER | 2.11 | 2894 [O3] - 19 [O3] | |
287A SER | 2.25 | 2889 [Nam] - 29 [O3] | |
288A MET | 3.12 | 2897 [Nam] - 29 [O3] | |
314A ARG | 2.23 | 3154 [Ng+] - 15 [O3] | |
314A ARG | 3.04 | 3155 [Ng+] - 15 [O3] | |
335A GLN | 3.06 | 3362 [Nam] - 8 [Nam] | |
335A GLN | 2.99 | 3369 [Nam] - 8 [Nam] | |
336A ASN | 2.06 | 3374 [Nam] - 10 [O2] | |
358A GLU | 1.95 | 8 [Nam] - 3586 [O-] | |
375A GLN | 3.48 | 3737 [Nam] - 31 [O.co2] | |
Amitriptyline | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
11A LEU | 2.8 | 11 | |
62A PHE | 3.12 | 19 | |
91A ILE | 3.76 | 18 | |
94A ALA | 3.78 | 19 | |
98A ILE | 3.9 | 18 | |
129A TYR | 3.01 | 11 | |
129A TYR | 3.45 | 10 | |
129A TYR | 3.19 | 8 | |
150A PHE | 2.91 | 11 | |
150A PHE | 2.88 | 12 | |
150A PHE | 3.41 | 5 | |
176A LYS | 3.33 | 14 | |
196A PHE | 3.48 | 15 | |
200A PHE | 3.37 | 18 | |
372A PHE | 3.79 | 5 | |
373A PHE | 3.57 | 5 | |
373A PHE | 2.71 | 6 | |
Hydrogen bonds | |||
Residue | Distance H-A | Donor – acceptor atom | |
59A LYS | 2.41 | 586 [N3+] - 2 [N3] | |
Itraconazole | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
9A TYR | 3.09 | 46 | |
91A ILE | 3.58 | 30 | |
94A ALA | 2.87 | 30 | |
95A ILE | 3.33 | 17 | |
98A ILE | 3.92 | 17 | |
102A PHE | 3.41 | 18 | |
129A TYR | 2.98 | 26 | |
131A PRO | 2 | 14 | |
135A LEU | 3.54 | 4 | |
150A PHE | 2.38 | 48 | |
198A PHE | 2.69 | 6 | |
200A PHE | 3.94 | 15 | |
200A PHE | 3.59 | 17 | |
200A PHE | 3.89 | 30 | |
208A TRP | 4 | 4 | |
208A TRP | 3.32 | 18 | |
212A TYR | 3.29 | 4 | |
372A PHE | 3.07 | 44 | |
373A PHE | 3.49 | 27 | |
373A PHE | 2.67 | 49 | |
373A PHE | 3.43 | 29 | |
Hydrogen bonds | |||
Residue | Distance H-A | Donor – acceptor atom | |
59A LYS | 2.47 | 614 [N3+] - 41 [Nar] | |
227A ARG | 3.22 | 2322 [Ng+] - 9 [O2] | |
Halogen bonds | |||
Residue | Distance | Donor – acceptor atom | |
87A GLN | 2.68 | 2 [Cl] - 907 [Nam] | |
Acetaminophen (APAP) | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
62A PHE | 3.35 | 9 | |
129A TYR | 3.67 | 1 | |
150A PHE | 3.43 | 1 | |
150A PHE | 3.39 | 6 | |
372A PHE | 3.68 | 7 | |
373A PHE | 3.24 | 10 | |
Hydrogen bonds | |||
Residue | Distance H-A | Donor – acceptor atom | |
59A LYS | 2.2 | 578 [N3+] - 3 [O2] | |
Bilirubine | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
11A LEU | 3.07 | 28 | |
62A PHE | 2.33 | 1 | |
62A PHE | 3.03 | 8 | |
91A ILE | 3.73 | 12 | |
94A ALA | 3.04 | 1 | |
98A ILE | 3.03 | 43 | |
98A ILE | 2.63 | 1 | |
102A PHE | 3.68 | 41 | |
128A ALA | 2.07 | 26 | |
129A TYR | 3.58 | 34 | |
129A TYR | 3.2 | 14 | |
131A PRO | 2.55 | 41 | |
148A HIS | 3.73 | 27 | |
150A PHE | 3.58 | 20 | |
150A PHE | 2.72 | 28 | |
150A PHE | 3.47 | 30 | |
176A LYS | 2.98 | 12 | |
194A LEU | 3.35 | 25 | |
196A PHE | 3.97 | 21 | |
200A PHE | 3.3 | 34 | |
208A TRP | 3.27 | 42 | |
373A PHE | 3.4 | 30 | |
373A PHE | 2.51 | 7 | |
Hydrogen bonds | |||
Residue | Distance H-A | Donor – acceptor atom | |
9A TYR | 2.56 | 33 [O.co2] - 139 [O3] | |
176A LYS | 2.29 | 1778 [N3+] - 17 [Npl] | |
Lorazepam | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
11A LEU | 2.93 | 9 | |
62A PHE | 3.82 | 14 | |
91A ILE | 3.77 | 16 | |
91A ILE | 3.42 | 15 | |
94A ALA | 3.97 | 14 | |
129A TYR | 2.8 | 11 | |
129A TYR | 3.27 | 3 | |
196A PHE | 3.59 | 16 | |
200A PHE | 2.93 | 15 | |
373A PHE | 3.37 | 12 | |
Hydrogen bonds | |||
Residue | Distance H-A | Donor – acceptor atom | |
59A LYS | 1.67 | 588 [N3+] - 1 [Nam] | |
Mycophenolic acid | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
9A TYR | 3.87 | 1 | |
91A ILE | 3.88 | 14 | |
98A ILE | 2.94 | 18 | |
129A TYR | 3.69 | 17 | |
129A TYR | 3.21 | 16 | |
150A PHE | 3.16 | 1 | |
196A PHE | 3.11 | 17 | |
200A PHE | 3.41 | 18 | |
200A PHE | 3.42 | 16 | |
373A PHE | 3.2 | 14 | |
Hydrogen bonds | |||
Residue | Distance H-A | Donor – acceptor atom | |
59A LYS | 3.52 | 590 [N3+] - 12 [O3] | |
88A GLU | 2.57 | 888 [Nam] - 7 [O2] | |
Voriconazole | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
11A LEU | 3.56 | 18 | |
129A TYR | 3.13 | 16 | |
150A PHE | 2.97 | 18 | |
150A PHE | 3.76 | 20 | |
150A PHE | 2.61 | 8 | |
176A LYS | 3.82 | 21 | |
373A PHE | 3.25 | 8 | |
373A PHE | 2.72 | 7 | |
Hydrogen bonds | |||
Residue | Distance H-A | Donor – acceptor atom | |
59A LYS | 2.95 | 591 [N3+] - 2 [Nar] | |
87A GLN | 2.77 | 884 [Nam] - 2 [Nar] | |
Hydroxy voriconazole | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
11A LEU | 3.58 | 22 | |
129A TYR | 3.16 | 18 | |
150A PHE | 3 | 22 | |
150A PHE | 3.71 | 20 | |
150A PHE | 2.62 | 10 | |
176A LYS | 3.79 | 19 | |
373A PHE | 3.36 | 10 | |
373A PHE | 2.67 | 9 | |
Hydrogen bonds | |||
Residue | Distance H-A | Donor – acceptor atom | |
59A LYS | 2.96 | 593 [N3+] - 14 [Nar] | |
87A GLN | 2.83 | 886 [Nam] - 14 [Nar] | |
88A GLU | 2.45 | 891 [Nam] - 16 [O3] | |
dihydroxy voriconazole | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
62A PHE | 2.83 | 21 | |
91A ILE | 3.35 | 23 | |
98A ILE | 3.65 | 21 | |
129A TYR | 2.92 | 20 | |
150A PHE | 2.93 | 10 | |
200A PHE | 3.79 | 23 | |
372A PHE | 3.65 | 9 | |
373A PHE | 3.17 | 19 | |
373A PHE | 2.95 | 10 | |
Hydrogen bonds | |||
Residue | Distance H-A | Donor – acceptor atom | |
59A LYS | 2.92 | 595 [N3+] - 15 [N2] | |
87A GLN | 3.12 | 888 [Nam] - 14 [O2] | |
88A GLU | 2.28 | 893 [Nam] - 17 [O2] | |
4-Hydroxyvoriconazole | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
11A LEU | 3.74 | 12 | |
129A TYR | 3.01 | 12 | |
129A TYR | 3.11 | 10 | |
150A PHE | 2.84 | 12 | |
150A PHE | 2.99 | 1 | |
196A PHE | 3.47 | 14 | |
196A PHE | 3.39 | 15 | |
373A PHE | 3.02 | 1 | |
373A PHE | 2.74 | 2 | |
Hydrogen bonds | |||
Residue | Distance H-A | Donor – acceptor atom | |
59A LYS | 2.11 | 593 [N3+] - 6 [Nar] | |
Halogen bonds | |||
Residue | Distance | Donor atom | |
59A LYS | 3.15 | 25 [F] - 593 [N3+] | |
Voriconazole-N-oxide | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
11A LEU | 3.63 | 18 | |
91A ILE | 2.98 | 8 | |
128A ALA | 3.92 | 20 | |
129A TYR | 3.05 | 18 | |
150A PHE | 3.78 | 20 | |
176A LYS | 3.71 | 8 | |
196A PHE | 3.57 | 20 | |
373A PHE | 3 | 8 | |
Hydrogen bonds | |||
Residue | Distance H-A | Donor – acceptor atom | |
59A LYS | 2.91 | 592 [N3+] - 5 [Nar] | |
Halogen bonds | |||
Residue | Distance | Donor – acceptor atom | |
59A LYS | 3.55 | 25 [F] - 592 [N3+] | |
Voriconazole-N-oxide intermediate UK 215,364 [35] | Hydrophobic interactions | ||
Residue | Distance | Ligand atom | |
62A PHE | 3.48 | 4 | |
Hydrogen bonds | |||
Residue | Residue | Residue | |
59A LYS | 2.42 | 583 [N3+] - 9 [N3] | |
63A GLU | 2.26 | 11 [N3] - 627 [O.co2] | |
87A GLN | 3.21 | 876 [Nam] - 11 [N3] |