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Receptor
PDB id Resolution Class Description Source Keywords
1Z42 1.85 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF OXIDIZED YQJM FROM BACILLUS SUBTILIS CO WITH P-HYDROXYBENZALDEHYDE BACILLUS SUBTILIS FLAVIN FMN P-HYDROXYBENZALDEHYDE BETA-ALPHA-BARREL OXIDO
Ref.: THE 1.3 A CRYSTAL STRUCTURE OF THE FLAVOPROTEIN YQJ A NOVEL CLASS OF OLD YELLOW ENZYMES J.BIOL.CHEM. V. 280 27904 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1500;
B:1501;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
HBA A:1502;
B:1503;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1cc(...
SO4 A:1505;
B:1504;
Invalid;
Invalid;
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
1Z42 1.85 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF OXIDIZED YQJM FROM BACILLUS SUBTILIS CO WITH P-HYDROXYBENZALDEHYDE BACILLUS SUBTILIS FLAVIN FMN P-HYDROXYBENZALDEHYDE BETA-ALPHA-BARREL OXIDO
Ref.: THE 1.3 A CRYSTAL STRUCTURE OF THE FLAVOPROTEIN YQJ A NOVEL CLASS OF OLD YELLOW ENZYMES J.BIOL.CHEM. V. 280 27904 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 1Z42 - HBA C7 H6 O2 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1Z42 - HBA C7 H6 O2 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 1Z42 - HBA C7 H6 O2 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: HBA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 HBA 1 1
2 4VP 0.481481 0.733333
3 HQE 0.428571 0.857143
4 EN1 0.411765 0.619048
5 HC4 0.411765 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z42; Ligand: FMN; Similar sites found with APoc: 138
This union binding pocket(no: 1) in the query (biounit: 1z42.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4XP7 FNR 1.77515
2 1P4C FMN 2.07101
3 6BFG FMN 2.07101
4 4N02 FNR 2.07101
5 6BKA FMN 2.07101
6 1Z45 NAD 2.07101
7 5X8Q 82R 2.32558
8 1YUC EPH 2.35294
9 6DVH FMN 2.36686
10 1RX0 2MC 2.36686
11 1QDS PGA 2.39044
12 5FVJ ACO 2.40964
13 1SUW NAP 2.40964
14 2Y88 2ER 2.45902
15 3TAO PGH 2.62172
16 1H5Q NAP 2.64151
17 2ZRU FMN 2.66272
18 2NLI LAC 2.66272
19 2NLI FMN 2.66272
20 4ORM 2V6 2.74314
21 4ORM ORO 2.74314
22 4ORM FMN 2.74314
23 2DKN NAI 2.7451
24 5EYW PGA 2.81124
25 6G96 ACO 2.84091
26 4NSQ COA 3.15789
27 4ZRN NAD 3.20513
28 4Q4K FMN 3.25444
29 4IGH 1EA 3.25444
30 4IGH FMN 3.25444
31 4IGH ORO 3.25444
32 5J5R 6G1 3.25444
33 5J5R IMP 3.25444
34 1FDJ 13P 3.25444
35 4QEK GLC 3.32226
36 1OFD FMN 3.5503
37 1UUO FMN 3.5503
38 1UUO BRF 3.5503
39 1UUO ORO 3.5503
40 4A22 TD4 3.5503
41 1OFD AKG 3.5503
42 3NW7 LGV 3.58306
43 3EXS 5RP 3.61991
44 1X1Z BMP 3.84615
45 5AHN IMP 3.84615
46 4U9W COA 3.86473
47 4B5P ACO 4
48 3QH2 3NM 4.0724
49 4HKP 16B 4.16667
50 4HKP TKW 4.16667
51 1EP2 FMN 4.21456
52 1EP2 ORO 4.21456
53 5A5W GUO 4.34783
54 4WZH FMN 4.43787
55 4Z87 5GP 4.43787
56 4Z0G 5GP 4.43787
57 1TV5 FMN 4.43787
58 4Z87 GDP 4.43787
59 4DV8 0LX 4.43787
60 4NAE 1GP 4.44444
61 1OVD ORO 4.50161
62 1OVD FMN 4.50161
63 3MI2 PFU 4.6595
64 3OIX FMN 4.73373
65 5VJE GOS 4.73373
66 3KDN CAP 4.73373
67 1PVN MZP 4.73373
68 1ME8 RVP 4.73373
69 1LYX PGA 4.83871
70 1DQX BMP 4.86891
71 1M5W DXP 4.93827
72 1V0C KNC 4.9505
73 1V0C ACO 4.9505
74 2QCD U5P 5
75 4IXH IMP 5.02959
76 1GYM MYG 5.03356
77 1Q6O LG6 5.09259
78 1OX5 1PR 5.32544
79 2RDT FMN 5.32544
80 2RDT 2RD 5.32544
81 2GJN NIS 5.4878
82 2GJN FMN 5.4878
83 1AL8 FMN 5.6213
84 1AL8 DHP 5.6213
85 3CTL S6P 5.62771
86 3OVR 5SP 5.70175
87 1LOR BMP 5.70175
88 2Q4V ACO 5.88235
89 1TB3 FMN 5.91716
90 1SW0 PGA 6.04839
91 3B0P FMN 6.21302
92 1F76 FMN 6.25
93 4AF0 IMP 6.80473
94 2Z6J FMN 7.53012
95 2Z6I FMN 7.53012
96 3AXK NDP 7.69231
97 2C6Q NDP 7.98817
98 3W9Z FMN 8.07453
99 3BW2 FMN 8.13008
100 5GVH FMN 8.28025
101 3C3N FMN 8.33333
102 1A2C 34H LEU PRJ OAR 8.33333
103 3MJY IJZ 9.46746
104 3MJY FMN 9.46746
105 5XFV FMN 9.88024
106 4UTW RFW 10.4803
107 3CQD ATP 10.6796
108 4UTU LRY 10.917
109 1EB1 ZAL PRO MMO 11.1111
110 1GHE ACO 11.2994
111 3AFN NAP 11.6279
112 1GTE IUR 13.0178
113 1GTE FMN 13.0178
114 3KP6 SAL 13.245
115 1KBJ FMN 14.7929
116 1KBI PYR 14.7929
117 1KBI FMN 14.7929
118 1XKQ NDP 15
119 4JEJ 1GP 15.1639
120 4WQQ MAN 15.6028
121 2FLI DX5 16.8182
122 1W8D NAP 18.543
123 1W73 NAP 18.543
124 4F4S EFO 19.7368
125 3ATY FMN 31.3609
126 4QNW FMN 31.9527
127 4TMC FMN 31.9527
128 4TMC HBA 31.9527
129 1OYB FMN 32.8402
130 1OYB HBA 32.8402
131 4RNV HBA 32.8402
132 4RNV FMN 32.8402
133 1ICP FMN 42.6035
134 2Q3R FMN 43.4911
135 2HSA FMN 44.6746
136 2Q3O FMN 44.6746
137 1DJN FMN 44.6746
138 1PS9 FMN 45.2663
Pocket No.: 2; Query (leader) PDB : 1Z42; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1z42.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1Z42; Ligand: FMN; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 1z42.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 5NC1 NAG 2.95359
3 3FUR Z12 5.88235
4 3IGO ANP 7.98817
Pocket No.: 4; Query (leader) PDB : 1Z42; Ligand: FMN; 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: 1z42.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1Z42; Ligand: HBA; Similar sites found with APoc: 3
This union binding pocket(no: 5) in the query (biounit: 1z42.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 3ATY FMN 31.3609
2 1ICP FMN 42.6035
3 2HSA FMN 44.6746
Pocket No.: 6; Query (leader) PDB : 1Z42; Ligand: HBA; 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: 1z42.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1Z42; Ligand: HBA; 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: 1z42.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1Z42; Ligand: HBA; 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: 1z42.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1Z42; Ligand: FMN; Similar sites found with APoc: 1
This union binding pocket(no: 9) in the query (biounit: 1z42.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3TO7 COA 3.62319
Pocket No.: 10; Query (leader) PDB : 1Z42; Ligand: FMN; 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: 1z42.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1Z42; Ligand: HBA; Similar sites found with APoc: 1
This union binding pocket(no: 11) in the query (biounit: 1z42.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 4RNV HBA 32.8402
Pocket No.: 12; Query (leader) PDB : 1Z42; Ligand: HBA; 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: 1z42.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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