Receptor
PDB id Resolution Class Description Source Keywords
1P5B 1.35 Å EC: 1.1.99.31 HIGH RESOLUTION STRUCTURE OF REDUCED ACTIVE MUTANT OF (S)-MA DEHYDROGENASE PSEUDOMONAS PUTIDA TIM BARREL HYDROXY ACID OXIDIZING ENZYME OXIDOREDUCTASE
Ref.: HIGH RESOLUTION STRUCTURES OF AN OXIDIZED AND REDUC FLAVOPROTEIN. THE WATER SWITCH IN A SOLUBLE FORM OF (S)-MANDELATE DEHYDROGENASE J.BIOL.CHEM. V. 279 3749 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:490;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
MES A:890;
Invalid;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
SO4 A:901;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1P4C 1.35 Å EC: 1.1.99.31 HIGH RESOLUTION STRUCTURE OF OXIDIZED ACTIVE MUTANT OF (S)-M DEHYDROGENASE PSEUDOMONAS PUTIDA TIM BARREL HYDROXY ACID OXIDIZING ENZYME OXIDOREDUCTASE
Ref.: HIGH RESOLUTION STRUCTURES OF AN OXIDIZED AND REDUC FLAVOPROTEIN: THE WATER SWITCH IN A SOLUBLE FORM OF (S)-MANDELATE DEHYDROGENASE J.BIOL.CHEM. V. 279 3749 2004
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1P5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2A7N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3GIY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1P4C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1HUV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2A7P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2A85 - HOC C8 H16 O3 CCCCCCC(C(....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1P5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2A7N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3GIY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1P4C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1HUV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2A7P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2A85 - HOC C8 H16 O3 CCCCCCC(C(....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2DU2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2E77 - PYR C3 H4 O3 CC(=O)C(=O....
3 2ZFA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 4RJE - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
5 2NLI - LAC C3 H6 O3 CC(C(=O)O)....
6 2J6X - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1AL8 Ki = 4.8 uM DHP C14 H23 N O3 CCCCCCCCCC....
8 1GOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 2RDW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2RDT Ki ~ 15 nM 2RD C15 H27 N3 O2 S CCCCCCCCCC....
11 2RDU - GLV C2 H2 O3 C(=O)C(=O)....
12 1P5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 2A7N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 3GIY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1P4C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1HUV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 2A7P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 2A85 - HOC C8 H16 O3 CCCCCCC(C(....
19 1FCB - PYR C3 H4 O3 CC(=O)C(=O....
20 1KBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 1TB3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 3SGZ - HO6 C10 H8 N2 O2 S2 Cc1ccc(cc1....
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 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 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 : 1P4C; Ligand: FMN; Similar sites found: 127
This union binding pocket(no: 1) in the query (biounit: 1p4c.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1KBI PYR 0.000000000005741 0.75817
2 1KBI FMN 0.000000000005741 0.75817
3 3B0P FMN 0.000000517 0.6195
4 3B0P FMN 0.0000005895 0.61681
5 2Q3O FMN 0.0000001903 0.59016
6 4QNW FMN 0.0000009639 0.57894
7 1Z42 FMN 0.000009885 0.57291
8 1Z42 FMN 0.000009885 0.57291
9 1Z41 FMN 0.000008931 0.56101
10 1Z41 FMN 0.000008931 0.56101
11 1Z48 FMN 0.00001024 0.55819
12 2Q3O FMN 0.000002126 0.55807
13 1VHN FMN 0.00002339 0.55443
14 3W9Z FMN 0.000007144 0.55273
15 1Z44 FMN 0.00002088 0.55003
16 1Z44 FMN 0.00002088 0.55003
17 4JIQ FMN 0.000002821 0.54725
18 2Z6I FMN 0.000007023 0.53588
19 2HSA FMN 0.000001401 0.53408
20 1ICP FMN 0.000002188 0.52663
21 4JIQ 1L5 0.000005466 0.52513
22 1ICP FMN 0.000002702 0.52311
23 2GJN FMN 0.000006604 0.5218
24 2GJN FMN 0.000006604 0.5218
25 3ATY FMN 0.00001238 0.52029
26 3BW2 FMN 0.000003152 0.5161
27 1VYP FMN 0.00001278 0.5102
28 3ATY FMN 0.0000184 0.50834
29 2GJN NIS 0.000008633 0.50802
30 2GJN NIS 0.000008633 0.50802
31 1VYP TNF 0.00002306 0.5043
32 2Z6J FMN 0.000008448 0.50408
33 1OYB FMN 0.0000332 0.50232
34 1OYB HBA 0.00001814 0.49965
35 4Q4K FMN 0.000001561 0.49898
36 1OFD AKG 0.000004002 0.49523
37 4M5P FMN 0.00008142 0.49498
38 2R14 FMN 0.0000342 0.4887
39 1OFD AKG 0.000006763 0.48719
40 2R14 TXD 0.00001669 0.48488
41 3HF3 FMN 0.000001295 0.48309
42 2ZRU FMN 0.00000328 0.48244
43 3HF3 FMN 0.0000009722 0.48201
44 1OFD FMN 0.000004909 0.48056
45 1DJN FMN 0.0001256 0.47806
46 1OFD FMN 0.000007292 0.47483
47 4N02 FNR 0.000005783 0.4737
48 2Q3R FMN 0.0000015 0.47171
49 1F76 FMN 0.0001265 0.46989
50 1F76 FMN 0.0001418 0.46789
51 1F76 FMN 0.0001423 0.46783
52 1F76 FMN 0.0001488 0.46705
53 4CW5 FMN 0.00000163 0.46374
54 1EP2 FMN 0.0001434 0.46031
55 3HF3 FMN 0.000004612 0.45943
56 2H8Z FMN 0.0002414 0.45494
57 2F6U CIT 0.005229 0.45244
58 3KRU FMN 0.0001402 0.45203
59 4A3U FMN 0.000009787 0.45109
60 4JEJ 1GP 0.002924 0.45075
61 2B4G FMN 0.0003119 0.45052
62 4A3U FMN 0.00001134 0.44991
63 1TV5 FMN 0.0003431 0.44887
64 1TV5 FMN 0.0003431 0.44887
65 2H8Z 8CM 0.0002964 0.44798
66 2GOU FMN 0.0000959 0.44655
67 3CL5 SIO 0.009781 0.44588
68 3MJY IJZ 0.0001575 0.44376
69 3MJY FMN 0.0001575 0.44376
70 1EP2 ORO 0.00009469 0.44213
71 3EXS 5RP 0.005638 0.44102
72 1QDS PGA 0.005882 0.44009
73 2B4G FMN 0.0006505 0.43781
74 4NAE 1GP 0.009863 0.43583
75 2YPI PGA 0.007333 0.43523
76 1PS9 FMN 0.00007642 0.43077
77 3EXS 5RP 0.007956 0.42921
78 4ORM ORO 0.002838 0.42853
79 4ORM FMN 0.002838 0.42853
80 4ORM 2V6 0.002952 0.42853
81 1SW0 PGA 0.008433 0.42796
82 2OMN IPH 0.01449 0.42729
83 3NBC LAT 0.01668 0.42724
84 1TRD PGH 0.008991 0.42658
85 1TRD PGH 0.008991 0.42658
86 4UTU LRY 0.007548 0.42634
87 3C3N FMN 0.0002281 0.42571
88 4BI7 PGA 0.01439 0.4245
89 3QH2 3NM 0.01813 0.42358
90 1GTE IUR 0.0003379 0.42317
91 1GTE FMN 0.0003379 0.42317
92 1OVD FMN 0.0002166 0.42241
93 1OVD ORO 0.0002166 0.42241
94 2BTM PGA 0.01824 0.41912
95 3OIX FMN 0.0002215 0.41791
96 3OIX FMN 0.0002215 0.41791
97 1GTE IUR 0.0003992 0.41671
98 1GTE FMN 0.0003992 0.41671
99 1O68 KIV 0.0252 0.41589
100 1O68 KIV 0.0252 0.41589
101 3DG6 MUC 0.01261 0.41553
102 3DG6 MUC 0.01261 0.41553
103 4JBL MET 0.02669 0.41454
104 1GXU 2HP 0.0225 0.4115
105 1UJP CIT 0.01093 0.41149
106 4EWN 0VR 0.01292 0.41147
107 1C3M MAN MAN 0.02127 0.41129
108 1Q8Q MAN MMA 0.04046 0.40698
109 3QH2 3NM 0.03715 0.40678
110 1M3U KPL 0.03376 0.40508
111 1WHT BZS 0.0408 0.40503
112 1WHT BZS 0.0408 0.40503
113 1Q8S MAN MMA 0.04541 0.40367
114 1TV5 ORO 0.04522 0.40329
115 1TV5 ORO 0.04522 0.40329
116 2PP3 LGT 0.01958 0.40286
117 2PP3 LGT 0.01958 0.40286
118 2PP3 LGT 0.01958 0.40286
119 2QZ3 XYP XYP XYP 0.03263 0.40214
120 2PP3 LGT 0.02447 0.40148
121 2PP3 LGT 0.02447 0.40148
122 2PP3 LGT 0.02447 0.40148
123 1IGW PYR 0.04868 0.40112
124 1UKG MMA 0.04406 0.40102
125 4ORK GDP 0.02512 0.40093
126 1OX5 1PR 0.004793 0.40069
127 3OIX FMN 0.0008127 0.40036
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