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Receptor
PDB id Resolution Class Description Source Keywords
3HF3 2.2 Å EC: 1.6.99.1 OLD YELLOW ENZYME FROM THERMUS SCOTODUCTUS SA-01 THERMUS SCOTODUCTUS TIM BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF A THERMOSTABLE OLD YELLOW ENZY THERMUS SCOTODUCTUS SA-01 BIOCHEM.BIOPHYS.RES.COMMUN. V. 393 426 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1001;
B:1002;
D:1004;
C:1003;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
SO4 A:1101;
B:1102;
C:1103;
D:1104;
Invalid;
Invalid;
Invalid;
Invalid;
none;
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
3HF3 2.2 Å EC: 1.6.99.1 OLD YELLOW ENZYME FROM THERMUS SCOTODUCTUS SA-01 THERMUS SCOTODUCTUS TIM BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF A THERMOSTABLE OLD YELLOW ENZY THERMUS SCOTODUCTUS SA-01 BIOCHEM.BIOPHYS.RES.COMMUN. V. 393 426 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3HGJ - HBA C7 H6 O2 c1cc(ccc1C....
2 3HF3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3HGJ - HBA C7 H6 O2 c1cc(ccc1C....
2 3HF3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2H90 Kd = 5 uM COU C9 H6 O2 c1ccc2c(c1....
2 5CPO - XEN C10 H18 N2 O CCCCN1CCCC....
3 3L5M Kd = 8.4 uM COU C9 H6 O2 c1ccc2c(c1....
4 3N14 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3L67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3L68 Kd = 69.2 uM COU C9 H6 O2 c1ccc2c(c1....
7 5N6Q - 8OZ C9 H8 O2 C=C(c1cccc....
8 5CPN - 531 C14 H19 N O CC(=O)[C@H....
9 5CPM Kd = 27 uM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 3L65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2H8X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3L66 Kd = 20.9 uM COU C9 H6 O2 c1ccc2c(c1....
13 3L5L - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 3N19 - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 2H8Z Kd = 2.5 uM 8CM C9 H6 O3 c1cc2c(c(c....
16 5CPL Kd < 25 uM 536 C13 H16 N2 O c1ccc(cc1)....
17 5OCS - CIT C6 H8 O7 C(C(=O)O)C....
18 3KRZ - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
19 3KRU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 3HGJ - HBA C7 H6 O2 c1cc(ccc1C....
21 3HF3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HF3; Ligand: FMN; Similar sites found with APoc: 124
This union binding pocket(no: 1) in the query (biounit: 3hf3.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3WCS MAN NAG GAL 1.14613
2 3ITJ CIT 1.47929
3 2ZRU FMN 1.7192
4 5A86 D7E 1.91083
5 4TVD BGC 2.00573
6 1OVD ORO 2.2508
7 1OVD FMN 2.2508
8 1P4C FMN 2.29226
9 4N02 FNR 2.29226
10 5AHN IMP 2.29226
11 2Y88 2ER 2.45902
12 4UTU LRY 2.62009
13 4UTW RFW 2.62009
14 1TZJ A3B 2.66272
15 1Q6O LG6 2.77778
16 4YMZ 13P 2.78884
17 1KBJ FMN 2.86533
18 2NLI LAC 2.86533
19 2NLI FMN 2.86533
20 1AL8 FMN 2.86533
21 1AL8 DHP 2.86533
22 1KBI PYR 2.86533
23 1KBI FMN 2.86533
24 4I9A NCN 3.125
25 1UUO ORO 3.15186
26 1UUO BRF 3.15186
27 1UUO FMN 3.15186
28 1QDS PGA 3.18725
29 1TRD PGH 3.2
30 6BVE PGA 3.26531
31 2F6U CIT 3.4188
32 2BTM PGA 3.57143
33 2Z6J FMN 3.61446
34 2Z6I FMN 3.61446
35 1SW0 PGA 3.62903
36 1F76 FMN 3.86905
37 4BI7 PGA 3.89105
38 2GJN FMN 3.96341
39 2GJN NIS 3.96341
40 1O68 KIV 4
41 1TB3 FMN 4.01146
42 4IGH 1EA 4.01146
43 4IGH ORO 4.01146
44 4IGH FMN 4.01146
45 3TAO PGH 4.01146
46 1LYX PGA 4.01146
47 4QEK GLC 4.01146
48 2OEM 1AE 4.01146
49 6BFG FMN 4.26065
50 1M3U KPL 4.54545
51 2Z9V PXM 4.58453
52 2D5X L35 4.96454
53 3BW2 FMN 5.15759
54 4NAE 1GP 5.15759
55 1JZN BGC GAL 5.18518
56 5CSS G3P 5.30973
57 3EXS 5RP 5.42986
58 3B0P FMN 5.44413
59 3VSS FRU 5.44413
60 3OIX FMN 5.50725
61 4ORM ORO 5.73066
62 4ORM 2V6 5.73066
63 4ORM FMN 5.73066
64 1TV5 FMN 5.73066
65 3AXK NDP 6.20155
66 5GVH FMN 6.36943
67 5XFV FMN 6.58683
68 4CW5 FMN 6.60793
69 4Q4K FMN 7.16332
70 6DVH FMN 7.16332
71 3WFD AXO 7.44986
72 3MJY IJZ 7.51445
73 3MJY FMN 7.51445
74 2FLI DX5 7.73639
75 2YPI PGA 8.09717
76 2GBB CIT 8.30946
77 1GYM MYG 8.38926
78 4Z87 5GP 8.59599
79 3QX9 ATP 8.69565
80 3QH2 3NM 9.04977
81 1OFD FMN 9.45559
82 1OFD AKG 9.45559
83 5A5W GUO 9.45559
84 1FDJ 13P 9.45559
85 3C3N FMN 9.61539
86 2RDT FMN 9.74212
87 2RDT 2RD 9.74212
88 1OX5 1PR 10.0287
89 3CTL S6P 10.3896
90 6BKA FMN 10.6017
91 4WZH FMN 10.951
92 2GPT SKM 11.1748
93 5NC1 NAG 11.3924
94 4XP7 FNR 11.4613
95 4JEJ 1GP 11.8852
96 1GTE IUR 12.894
97 1GTE FMN 12.894
98 5EYW PGA 13.253
99 5LWY OLB 14.2857
100 1VHN FMN 14.8997
101 1VKF CIT 15.9574
102 3W9Z FMN 19.4842
103 1EP2 ORO 19.5402
104 1EP2 FMN 19.5402
105 4M5P FMN 30.086
106 4M5P 23W 30.086
107 4M5P MLA 30.086
108 4QNW FMN 30.9456
109 4TMC HBA 31.5186
110 4TMC FMN 31.5186
111 2Q3O FMN 32.6648
112 4JIQ 1L5 34.0974
113 4JIQ FMN 34.0974
114 3ATY FMN 34.384
115 4A3U FMN 41.8338
116 1PS9 FMN 41.8338
117 4A3U NCA 41.8338
118 1ICP FMN 42.6934
119 1DJN FMN 44.1261
120 2HSA FMN 44.6991
121 2Q3R FMN 44.6991
122 2GOU FMN 47.2779
123 2R14 FMN 47.851
124 2R14 TXD 47.851
Pocket No.: 2; Query (leader) PDB : 3HF3; 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: 3hf3.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3HF3; Ligand: FMN; Similar sites found with APoc: 22
This union binding pocket(no: 3) in the query (biounit: 3hf3.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 6F9G PUT 1.86916
2 2O1O RIS 2.00573
3 5M0T AKG 2.38095
4 2QCD U5P 2.69231
5 5O0X FAD 4.01146
6 4JN6 OXL 4.33526
7 5T96 79J 4.38596
8 5YBL AKG 4.4586
9 1PVN MZP 4.58453
10 6H45 QEI 6.01719
11 1NE7 16G 6.22837
12 4ONT SIA GAL BGC 6.87679
13 5J5R IMP 7.73639
14 5J5R 6G1 7.73639
15 3AQT RCO 8.59599
16 4Z0G 5GP 8.59599
17 5TCI MLI 8.69565
18 3OVR 5SP 8.77193
19 4AF0 IMP 8.88252
20 2C6Q NDP 10.0287
21 1X8D RNS 12.5
22 1GXU 2HP 20.8791
Pocket No.: 4; Query (leader) PDB : 3HF3; Ligand: FMN; Similar sites found with APoc: 10
This union binding pocket(no: 4) in the query (biounit: 3hf3.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZFZ ARG 2.53165
2 3LJU IP9 2.5788
3 3GD8 GOL 2.69058
4 2DKD NG1 3.4384
5 1M5W DXP 7.73639
6 4TV1 36M 8.36653
7 4J7U NAP 10.4167
8 4J7U YTZ 10.4167
9 1YUC EPH 17.6471
10 6FX2 FUC C4W NAG BMA MAN NAG GAL 23.2558
Pocket No.: 5; Query (leader) PDB : 3HF3; Ligand: FMN; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 3hf3.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1BTN I3P None
2 3FXU TSU 1.63934
3 5LUB 3Y7 3.81679
4 1SZ0 M6P 4.58453
Pocket No.: 6; Query (leader) PDB : 3HF3; 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: 6) in the query (biounit: 3hf3.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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