Receptor
PDB id Resolution Class Description Source Keywords
1D7L 2.2 Å EC: 1.14.13.2 STRUCTURE-FUNCTION CORRELATIONS OF THE REACTION OF REDUCED NICOTINAMIDE ANALOGS WITH P-HYDROXYBENZOATE HYDROXYLASE SUBW ITH A SERIES OF 8-SUBSTITUTED FLAVINS PSEUDOMONAS AERUGINOSA PHBH FLAVIN SUBSTITUTED FLAVINS OXIDOREDUCTASE
Ref.: STRUCTURE-FUNCTION CORRELATIONS OF THE REACTION OF NICOTINAMIDE ANALOGUES WITH P-HYDROXYBENZOATE HYDRO SUBSTITUTED WITH A SERIES OF 8-SUBSTITUTED FLAVINS. BIOCHEMISTRY V. 38 16636 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHB A:396;
Valid;
none;
submit data
138.121 C7 H6 O3 c1cc(...
RFL A:395;
Valid;
none;
submit data
814.591 C28 H36 N10 O15 P2 Cc1cc...
SO4 A:497;
A:498;
A:499;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YKJ 2 Å EC: 1.14.13.2 A45G P-HYDROXYBENZOATE HYDROXYLASE WITH P-HYDROXYBENZOATE BO PSEUDOMONAS AERUGINOSA PHBH CATALYSIS CONFORMATIONS OXIDOREDUCTASE
Ref.: REMOVAL OF A METHYL GROUP CAUSES GLOBAL CHANGES IN P-HYDROXYBENZOATE HYDROXYLASE. BIOCHEMISTRY V. 44 8047 2005
Members (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DOE - DOB C7 H6 O4 c1cc(c(cc1....
2 1DOB - PHB C7 H6 O3 c1cc(ccc1C....
3 1PDH - PHB C7 H6 O3 c1cc(ccc1C....
4 1DOC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 1CJ4 - PHB C7 H6 O3 c1cc(ccc1C....
6 1PBD - PAB C7 H7 N O2 c1cc(ccc1C....
7 1PHH Ki = 470 uM DHB C7 H6 O4 c1cc(c(cc1....
8 1BF3 Kd = 120 uM PHB C7 H6 O3 c1cc(ccc1C....
9 1IUW Kd = 18 uM PHB C7 H6 O3 c1cc(ccc1C....
10 1D7L - RFL C28 H36 N10 O15 P2 Cc1cc2c(cc....
11 1CJ3 - PHB C7 H6 O3 c1cc(ccc1C....
12 1K0I - PHB C7 H6 O3 c1cc(ccc1C....
13 1IUX Kd = 231 uM PHB C7 H6 O3 c1cc(ccc1C....
14 1PBB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 1CC4 Kd = 30 uM PHB C7 H6 O3 c1cc(ccc1C....
16 1PXC - PHB C7 H6 O3 c1cc(ccc1C....
17 1K0J Ki = 1.1 mM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
18 1IUS - PAB C7 H7 N O2 c1cc(ccc1C....
19 1DOD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
20 1BGN - PHB C7 H6 O3 c1cc(ccc1C....
21 1IUT Kd = 24 uM PAB C7 H7 N O2 c1cc(ccc1C....
22 1CC6 Kd = 30 uM PHB C7 H6 O3 c1cc(ccc1C....
23 1PXA - PHB C7 H6 O3 c1cc(ccc1C....
24 1IUV - PHB C7 H6 O3 c1cc(ccc1C....
25 1IUU Kd = 147 uM PAB C7 H7 N O2 c1cc(ccc1C....
26 1K0L - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
27 1YKJ Kd = 0.7 uM PHB C7 H6 O3 c1cc(ccc1C....
28 1PBE - PHB C7 H6 O3 c1cc(ccc1C....
29 1BKW - PHB C7 H6 O3 c1cc(ccc1C....
30 1PXB - PHB C7 H6 O3 c1cc(ccc1C....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DOE - DOB C7 H6 O4 c1cc(c(cc1....
2 1DOB - PHB C7 H6 O3 c1cc(ccc1C....
3 1PDH - PHB C7 H6 O3 c1cc(ccc1C....
4 1DOC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 1CJ4 - PHB C7 H6 O3 c1cc(ccc1C....
6 1PBD - PAB C7 H7 N O2 c1cc(ccc1C....
7 1PHH Ki = 470 uM DHB C7 H6 O4 c1cc(c(cc1....
8 1BF3 Kd = 120 uM PHB C7 H6 O3 c1cc(ccc1C....
9 1IUW Kd = 18 uM PHB C7 H6 O3 c1cc(ccc1C....
10 1D7L - RFL C28 H36 N10 O15 P2 Cc1cc2c(cc....
11 1CJ3 - PHB C7 H6 O3 c1cc(ccc1C....
12 1K0I - PHB C7 H6 O3 c1cc(ccc1C....
13 1IUX Kd = 231 uM PHB C7 H6 O3 c1cc(ccc1C....
14 1PBB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 1CC4 Kd = 30 uM PHB C7 H6 O3 c1cc(ccc1C....
16 1PXC - PHB C7 H6 O3 c1cc(ccc1C....
17 1K0J Ki = 1.1 mM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
18 1IUS - PAB C7 H7 N O2 c1cc(ccc1C....
19 1DOD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
20 1BGN - PHB C7 H6 O3 c1cc(ccc1C....
21 1IUT Kd = 24 uM PAB C7 H7 N O2 c1cc(ccc1C....
22 1CC6 Kd = 30 uM PHB C7 H6 O3 c1cc(ccc1C....
23 1PXA - PHB C7 H6 O3 c1cc(ccc1C....
24 1IUV - PHB C7 H6 O3 c1cc(ccc1C....
25 1IUU Kd = 147 uM PAB C7 H7 N O2 c1cc(ccc1C....
26 1K0L - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
27 1YKJ Kd = 0.7 uM PHB C7 H6 O3 c1cc(ccc1C....
28 1PBE - PHB C7 H6 O3 c1cc(ccc1C....
29 1BKW - PHB C7 H6 O3 c1cc(ccc1C....
30 1PXB - PHB C7 H6 O3 c1cc(ccc1C....
50% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DOE - DOB C7 H6 O4 c1cc(c(cc1....
2 1DOB - PHB C7 H6 O3 c1cc(ccc1C....
3 1PDH - PHB C7 H6 O3 c1cc(ccc1C....
4 1DOC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 1CJ4 - PHB C7 H6 O3 c1cc(ccc1C....
6 1PBD - PAB C7 H7 N O2 c1cc(ccc1C....
7 1PHH Ki = 470 uM DHB C7 H6 O4 c1cc(c(cc1....
8 1BF3 Kd = 120 uM PHB C7 H6 O3 c1cc(ccc1C....
9 1IUW Kd = 18 uM PHB C7 H6 O3 c1cc(ccc1C....
10 1D7L - RFL C28 H36 N10 O15 P2 Cc1cc2c(cc....
11 1CJ3 - PHB C7 H6 O3 c1cc(ccc1C....
12 1K0I - PHB C7 H6 O3 c1cc(ccc1C....
13 1IUX Kd = 231 uM PHB C7 H6 O3 c1cc(ccc1C....
14 1PBB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 1CC4 Kd = 30 uM PHB C7 H6 O3 c1cc(ccc1C....
16 1PXC - PHB C7 H6 O3 c1cc(ccc1C....
17 1K0J Ki = 1.1 mM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
18 1IUS - PAB C7 H7 N O2 c1cc(ccc1C....
19 1DOD - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
20 1BGN - PHB C7 H6 O3 c1cc(ccc1C....
21 1IUT Kd = 24 uM PAB C7 H7 N O2 c1cc(ccc1C....
22 1CC6 Kd = 30 uM PHB C7 H6 O3 c1cc(ccc1C....
23 1PXA - PHB C7 H6 O3 c1cc(ccc1C....
24 1IUV - PHB C7 H6 O3 c1cc(ccc1C....
25 1IUU Kd = 147 uM PAB C7 H7 N O2 c1cc(ccc1C....
26 1K0L - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
27 1YKJ Kd = 0.7 uM PHB C7 H6 O3 c1cc(ccc1C....
28 1PBE - PHB C7 H6 O3 c1cc(ccc1C....
29 1BKW - PHB C7 H6 O3 c1cc(ccc1C....
30 1PXB - PHB C7 H6 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PHB; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 PHB 1 1
2 AC6 0.592593 0.764706
3 DBE 0.555556 0.833333
4 MBO 0.482759 0.611111
5 ANN 0.451613 0.789474
6 HGB 0.451613 0.619048
7 HC4 0.441176 0.941176
8 BEZ 0.428571 0.625
9 HQE 0.409091 0.8125
10 4HP 0.40625 0.842105
11 34D 0.4 0.842105
12 EN1 0.4 0.761905
Ligand no: 2; Ligand: RFL; Similar ligands found: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 RFL 1 1
2 FAD 0.852941 0.963855
3 FAS 0.852941 0.963855
4 FAY 0.822695 0.951807
5 6FA 0.760563 0.952381
6 FAE 0.642857 0.952381
7 SFD 0.615385 0.833333
8 FDA 0.585987 0.876405
9 FNK 0.560976 0.868132
10 F2N 0.537572 0.857143
11 62F 0.52381 0.905882
12 FA9 0.49162 0.906977
13 RS3 0.485075 0.809524
14 6YU 0.484375 0.852632
15 FAD NBT 0.482955 0.8125
16 A2D 0.48062 0.843373
17 P6G FDA 0.477778 0.898876
18 M33 0.473684 0.855422
19 AR6 0.466667 0.821429
20 APR 0.466667 0.821429
21 P5F 0.466667 0.909091
22 SAP 0.463235 0.784091
23 AGS 0.463235 0.784091
24 BA3 0.462121 0.843373
25 ATP 0.459259 0.821429
26 HEJ 0.459259 0.821429
27 B4P 0.458647 0.843373
28 ADP 0.458647 0.821429
29 AP5 0.458647 0.843373
30 9X8 0.458333 0.804598
31 FAD CNX 0.456044 0.787879
32 5FA 0.455882 0.821429
33 AQP 0.455882 0.821429
34 FB0 0.452941 0.827957
35 AP0 0.451613 0.806818
36 48N 0.45098 0.870588
37 OAD 0.448276 0.845238
38 GTA 0.447368 0.883721
39 ANP 0.446043 0.802326
40 AT4 0.444444 0.793103
41 A1R 0.444444 0.837209
42 A3R 0.444444 0.837209
43 AN2 0.444444 0.811765
44 FMN 0.442857 0.845238
45 3OD 0.442177 0.845238
46 AD9 0.442029 0.802326
47 A22 0.440559 0.833333
48 ACP 0.437956 0.823529
49 FAD NBA 0.436842 0.806122
50 6YZ 0.43662 0.823529
51 PRX 0.434783 0.802326
52 ADQ 0.434483 0.823529
53 G3A 0.434211 0.870588
54 T5A 0.433962 0.842697
55 139 0.433962 0.829545
56 G5P 0.431373 0.870588
57 ADX 0.430657 0.75
58 P33 FDA 0.430108 0.810526
59 ATF 0.429577 0.793103
60 CNV FAD 0.428571 0.886364
61 8QN 0.427586 0.833333
62 OMR 0.426752 0.791209
63 ACQ 0.425532 0.823529
64 PAJ 0.424658 0.83908
65 B5Y 0.423841 0.847059
66 5AL 0.422535 0.833333
67 AFH 0.422078 0.797753
68 A4P 0.421384 0.804348
69 CA0 0.42029 0.823529
70 25L 0.42 0.833333
71 5SV 0.417808 0.766667
72 TXE 0.417722 0.858824
73 50T 0.417266 0.790698
74 4AD 0.414966 0.825581
75 AMO 0.414966 0.835294
76 ABM 0.414815 0.821429
77 B5M 0.414474 0.847059
78 A 0.413534 0.797619
79 AMP 0.413534 0.797619
80 BIS 0.413333 0.775281
81 00A 0.412162 0.795455
82 AHX 0.412162 0.806818
83 UP5 0.411392 0.847059
84 TXD 0.411392 0.880952
85 6V0 0.411392 0.827586
86 SRA 0.410448 0.761364
87 DQV 0.410256 0.855422
88 COD 0.408537 0.835165
89 ADJ 0.407407 0.811111
90 SRP 0.406897 0.813953
91 PR8 0.406667 0.808989
92 T99 0.405594 0.793103
93 TAT 0.405594 0.793103
94 NB8 0.403974 0.806818
95 FYA 0.403974 0.833333
96 1ZZ 0.403974 0.78022
97 PTJ 0.403974 0.827586
98 TXA 0.403974 0.835294
99 NAI 0.402516 0.816092
100 DND 0.402516 0.835294
101 NXX 0.402516 0.835294
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YKJ; Ligand: FAD; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1ykj.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 4K5S FAD 7.61421
2 5BRT FAD 34.0102
Pocket No.: 2; Query (leader) PDB : 1YKJ; Ligand: PHB; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1ykj.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 4K5S FAD 7.61421
2 5BRT FAD 34.0102
Pocket No.: 3; Query (leader) PDB : 1YKJ; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1ykj.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1YKJ; Ligand: PHB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1ykj.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1YKJ; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1ykj.bio2) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1YKJ; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1ykj.bio2) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1YKJ; Ligand: PHB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1ykj.bio2) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1YKJ; Ligand: PHB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1ykj.bio2) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1YKJ; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1ykj.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1YKJ; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1ykj.bio2) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1YKJ; Ligand: PHB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1ykj.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1YKJ; Ligand: PHB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1ykj.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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