Receptor
PDB id Resolution Class Description Source Keywords
3KRU 1.6 Å EC: 1.6.99.1 CRYSTAL STRUCTURE OF THE THERMOSTABLE OLD YELLOW ENZYME FROM THERMOANAEROBACTER PSEUDETHANOLICUS E39 THERMOANAEROBACTER PSEUDETHANOLICUS ATORGANISM_COMMON: CLOSTRIDIUM THERMOHYDROSULFURICUM HOMOTETRAMER DIMER OF DIMERS TIM BARREL THERMOPHILIC OLDENZYME ENE-REDUCTASE ACTIVITY OXIDOREDUCTASE
Ref.: BIOCATALYSIS WITH THERMOSTABLE ENZYMES: STRUCTURE A PROPERTIES OF A THERMOPHILIC 'ENE'-REDUCTASE RELATE YELLOW ENZYME. CHEMBIOCHEM V. 11 197 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:402;
B:402;
C:402;
D:402;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
FMN A:401;
B:401;
C:401;
D:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KRU 1.6 Å EC: 1.6.99.1 CRYSTAL STRUCTURE OF THE THERMOSTABLE OLD YELLOW ENZYME FROM THERMOANAEROBACTER PSEUDETHANOLICUS E39 THERMOANAEROBACTER PSEUDETHANOLICUS ATORGANISM_COMMON: CLOSTRIDIUM THERMOHYDROSULFURICUM HOMOTETRAMER DIMER OF DIMERS TIM BARREL THERMOPHILIC OLDENZYME ENE-REDUCTASE ACTIVITY OXIDOREDUCTASE
Ref.: BIOCATALYSIS WITH THERMOSTABLE ENZYMES: STRUCTURE A PROPERTIES OF A THERMOPHILIC 'ENE'-REDUCTASE RELATE YELLOW ENZYME. CHEMBIOCHEM V. 11 197 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 3KRZ - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
2 3KRU - 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 7 families.
1 3KRZ - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
2 3KRU - 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: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KRU; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3kru.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KRU; Ligand: FMN; Similar sites found: 125
This union binding pocket(no: 2) in the query (biounit: 3kru.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TB3 FMN 0.0000212 0.47101 1.74927
2 2Z9V PXM 0.02528 0.41695 1.74927
3 3TTN SPD 0.03517 0.41015 1.76471
4 1W8S FBP 0.02185 0.40503 1.90114
5 4WZH FMN 0.0001019 0.47526 2.04082
6 1TV5 FMN 0.0001941 0.46022 2.04082
7 1EIX BMQ 0.01665 0.40414 2.04082
8 2JE7 XMM 0.03989 0.40621 2.09205
9 3NZ1 3NY 0.01092 0.44246 2.29885
10 1KBJ FMN 0.000007932 0.52034 2.33236
11 1KBI PYR 0.00001669 0.50279 2.33236
12 2ZRU FMN 0.00002729 0.45421 2.33236
13 2BTM PGA 0.0009437 0.48739 2.38095
14 1F76 FMN 0.00009873 0.47582 2.67857
15 2YPI PGA 0.001018 0.48007 2.83401
16 2B1Q TRE 0.04854 0.40155 2.86885
17 5TCI MLI 0.00399 0.46182 2.91545
18 1DQX BMP 0.01013 0.40479 2.99625
19 5CSS G3P 0.01369 0.42681 3.09735
20 4BI7 PGA 0.001035 0.4853 3.11284
21 2GNM MAN 0.02566 0.41569 3.1746
22 4YMZ 13P 0.001147 0.48298 3.18725
23 4ORM FMN 0.001005 0.445 3.207
24 4ORM ORO 0.001005 0.445 3.207
25 4ORM 2V6 0.001005 0.445 3.207
26 5EYW PGA 0.001713 0.47391 3.21285
27 4UTU LRY 0.0003162 0.49447 3.49345
28 4UTW RFW 0.0004449 0.48221 3.49345
29 4XP7 FNR 0.00000006017 0.64891 3.49854
30 2RDT FMN 0.00003518 0.49404 3.49854
31 2RDT 2RD 0.00007496 0.4622 3.49854
32 4H0I MMA 0.01831 0.41848 3.58566
33 1SW0 PGA 0.001081 0.4735 3.62903
34 1M5W DXP 0.04916 0.40125 3.7037
35 1OFD AKG 0.00008228 0.45236 3.79009
36 1OFD FMN 0.00008342 0.44284 3.79009
37 4Q4K FMN 0.00005711 0.43928 3.79009
38 4CCK OGA 0.01524 0.4267 3.79009
39 3GLC R5P 0.01867 0.41194 3.79009
40 4NKT 2KH 0.0109 0.41979 3.81232
41 2F6U CIT 0.002264 0.47313 3.84615
42 2Z6I FMN 0.0001806 0.4771 3.91566
43 3OVR 5SP 0.001523 0.43734 3.94737
44 4EWN 0VR 0.00295 0.44319 3.95257
45 1I1E DM2 0.0311 0.41208 4.08163
46 4HKP 16B 0.004662 0.42633 4.16667
47 4HKP TKW 0.005849 0.4122 4.16667
48 3B0P FMN 0.000000000573 0.76171 4.37318
49 2GPT SKM 0.03427 0.4098 4.37318
50 2WZ5 MET 0.0141 0.41328 4.57516
51 4IXH IMP 0.006597 0.40705 4.66472
52 4BXF AKG 0.04752 0.40191 4.66472
53 2QCD U5P 0.002043 0.4389 5
54 2Z6J FMN 0.000271 0.44767 5.12048
55 4I9A NCN 0.003511 0.43568 5.20833
56 1L6O SER LEU LYS LEU MET THR THR VAL 0.02255 0.40108 5.26316
57 4DSU BZI 0.02128 0.4249 5.29101
58 3QMN A3P 0.005484 0.4543 5.42636
59 3EXS 5RP 0.00005342 0.54508 5.42986
60 1DBT U5P 0.007193 0.41774 5.43933
61 2FLI DX5 0.0009455 0.44995 5.45455
62 1P4C FMN 0.0001402 0.45203 5.53936
63 1QDS PGA 0.0006996 0.48835 5.57769
64 3VKC FPQ 0.003783 0.42358 5.59441
65 4C1K PEP 0.02168 0.42055 5.72519
66 3VKX T3 0.02371 0.41429 5.74713
67 2GJN FMN 0.0005645 0.44503 5.79268
68 2GJN NIS 0.0007864 0.43281 5.79268
69 3BW2 FMN 0.00007731 0.46514 5.8309
70 1AL8 FMN 0.00001057 0.5249 5.84958
71 1AL8 DHP 0.0001135 0.45882 5.84958
72 2BVE PH5 0.04427 0.41034 5.88235
73 3W9Z FMN 0.0000003311 0.61521 5.90062
74 1Q6O LG6 0.000876 0.46824 6.01852
75 5LUB 3Y7 0.04914 0.40101 6.10687
76 3AQT RCO 0.02961 0.41429 6.12245
77 4JEJ 1GP 0.001111 0.47292 6.14754
78 3QH2 3NM 0.001362 0.48492 6.33484
79 4QEK GLC 0.002979 0.43954 6.64452
80 3B9O FMN 0.017 0.40372 6.99708
81 4N02 FNR 0.00006739 0.43194 7.0028
82 1QPR PPC 0.003679 0.4241 7.04225
83 2NLI FMN 0.00002454 0.50949 7.28863
84 2NLI LAC 0.0000789 0.47204 7.28863
85 1OX5 1PR 0.002218 0.41511 7.28863
86 1RZM PEP 0.02192 0.42029 7.39645
87 1GTE FMN 0.00008587 0.44681 7.58017
88 1GTE IUR 0.00008587 0.44681 7.58017
89 2DKD NG1 0.009017 0.4363 7.87172
90 1MZV AMP 0.02036 0.4138 8.08511
91 1OVD ORO 0.0001248 0.43381 8.36013
92 1OVD FMN 0.0001248 0.43381 8.36013
93 3C3N FMN 0.0003323 0.42082 8.65385
94 1EP2 FMN 0.00002955 0.48878 8.68167
95 1EP2 ORO 0.00005312 0.45399 8.68167
96 3MJY FMN 0.0001189 0.45148 9.0379
97 3MJY IJZ 0.0001189 0.45148 9.0379
98 2B4G FMN 0.0001462 0.46513 9.46372
99 5EXK MET 0.04219 0.40588 9.91254
100 1VHN FMN 0.00000872 0.57735 10.6918
101 1FTH A3P 0.02085 0.42147 12.2951
102 3AXK NDP 0.008456 0.42144 12.4031
103 1YFS ALA 0.033 0.40455 12.828
104 1VKF CIT 0.007103 0.4427 13.2979
105 1U29 I3P 0.04373 0.40403 13.9535
106 3CTL S6P 0.002854 0.43241 17.316
107 1TRD PGH 0.001177 0.47167 17.6
108 4NAE 1GP 0.0005937 0.51115 30.837
109 4M5P FMN 0.000000004733 0.68189 33.5277
110 4TMC FMN 0.00000001307 0.65487 33.5277
111 4TMC HBA 0.000000008019 0.64912 33.5277
112 4M5P 23W 0.0009061 0.51179 33.5277
113 4JIQ FMN 0.000000004922 0.65073 35.277
114 4JIQ 1L5 0.000000004922 0.65073 35.277
115 4QNW FMN 0.000000000483 0.72526 38.1924
116 1PS9 FMN 0.0000002841 0.4945 44.0233
117 1DJN FMN 0.0000004744 0.58172 45.1895
118 2GOU FMN 0.00000001566 0.58514 45.7726
119 4A3U FMN 0.000000003408 0.54365 46.6472
120 1ICP FMN 0.0000000002661 0.67967 47.8134
121 2Q3O FMN 0.000000007929 0.66418 47.8134
122 2Q3R FMN 0.000000001513 0.54934 47.8134
123 2HSA FMN 0.00000001199 0.61581 48.105
124 2R14 FMN 0.000000006494 0.63902 48.9796
125 2R14 TXD 0.0000000328 0.58772 48.9796
Pocket No.: 3; Query (leader) PDB : 3KRU; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3kru.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3KRU; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3kru.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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