Receptor
PDB id Resolution Class Description Source Keywords
3ATY 1.7 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF TCOYE TRYPANOSOMA CRUZI ALPHA/BETA BARREL OXIDOREDUCTASE FLAVIN MONONUCLEOTIDE
Ref.: STRUCTURAL INSIGHT INTO THE STEREOSELECTIVE PRODUCT PGF2(ALPHA) BY OLD YELLOW ENZYME FROM TRYPANOSOMA C J.BIOCHEM. V. 150 563 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:500;
B:500;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ATY 1.7 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF TCOYE TRYPANOSOMA CRUZI ALPHA/BETA BARREL OXIDOREDUCTASE FLAVIN MONONUCLEOTIDE
Ref.: STRUCTURAL INSIGHT INTO THE STEREOSELECTIVE PRODUCT PGF2(ALPHA) BY OLD YELLOW ENZYME FROM TRYPANOSOMA C J.BIOCHEM. V. 150 563 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 3ATY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3ATZ - HBA C7 H6 O2 c1cc(ccc1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 3ATY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3ATZ - HBA C7 H6 O2 c1cc(ccc1C....
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1H60 Kd = 20 uM STR C21 H30 O2 CC(=O)[C@H....
2 3P7Y - P7Y C8 H7 N O3 c1ccc(c(c1....
3 1H50 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3P67 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3KFT - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1VYP Kd = 0.07 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
7 3P74 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1GVQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5LGX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2ABA Kd = 0.7 uM STR C21 H30 O2 CC(=O)[C@H....
11 1VYS Kd = 0.24 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
12 1GVO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 3P81 - P81 C8 H7 N O3 c1cc(ccc1/....
14 5LGZ - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
15 3P62 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3P82 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1GVR - TNL C7 H5 N3 O6 Cc1c(cc(cc....
18 1H63 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1H62 Kd = 17 uM ANB C19 H24 O2 C[C@]12CC[....
20 1GVS - TNF C6 H3 N3 O7 c1c(cc(c(c....
21 1H61 Kd = 13 uM PDN C21 H26 O5 C[C@]12CC(....
22 3P80 - P80 C8 H7 N O3 c1cc(cc(c1....
23 2ABB - IPA C3 H8 O CC(C)O
24 1VYR Kd = 5.4 uM TNF C6 H3 N3 O7 c1c(cc(c(c....
25 1H51 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 2GQ9 - HBA C7 H6 O2 c1cc(ccc1C....
27 2GQ8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 2GOU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 2GQA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 2HS8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 2HS6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 3HGO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 2HSA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 3HGS - PHB C7 H6 O3 c1cc(ccc1C....
35 1OYB - HBA C7 H6 O2 c1cc(ccc1C....
36 1OYC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 1BWK - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 1OYA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 4M5P - MLA C3 H4 O4 C(C(=O)O)C....
40 4TMB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 4TMC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1ICS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 3HGR - PHB C7 H6 O3 c1cc(ccc1C....
44 1ICP - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 1ICQ - OPD C18 H28 O3 CCC=CC[C@@....
46 3ATY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
47 3ATZ - HBA C7 H6 O2 c1cc(ccc1C....
48 1Q45 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
49 2Q3O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50 2R14 Kd = 0.63 mM TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
51 3GX9 - TXD C21 H31 N7 O14 P2 c1nc(c2c(n....
52 1GWJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
53 1VJI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
54 2Q3R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
55 4JIQ Kd = 0.73 mM 1L5 C9 H9 N O2 C/C(=CN(=O....
56 4JIP - HBA C7 H6 O2 c1cc(ccc1C....
57 4JIC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
58 5N6G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
59 4QNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
60 4RNX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
61 4RNV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
62 4RNW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
63 4A3U - 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 : 3ATY; Ligand: FMN; Similar sites found: 101
This union binding pocket(no: 1) in the query (biounit: 3aty.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3TFC PEP 0.01359 0.42231 1.31926
2 5BU2 AMP 0.01465 0.43285 1.58311
3 2HBL AMP 0.01965 0.40762 1.58311
4 4BI7 PGA 0.01566 0.41468 1.94553
5 1AL8 FMN 0.00000395 0.5289 1.94986
6 1AL8 DHP 0.00002007 0.46043 1.94986
7 5EYW PGA 0.01489 0.41579 2.00803
8 2RDT 2RD 0.00001445 0.51266 2.11082
9 2RDT FMN 0.0000112 0.50768 2.11082
10 2Z9V PXM 0.02487 0.40854 2.11082
11 2FAH MLA 0.02793 0.40669 2.11082
12 4Q4K FMN 0.00001906 0.49839 2.2409
13 4N02 FNR 0.00001724 0.49807 2.2409
14 4ORM ORO 0.0005837 0.47635 2.37467
15 4ORM 2V6 0.0005837 0.47635 2.37467
16 4ORM FMN 0.0005837 0.47635 2.37467
17 1OFD AKG 0.000004322 0.46709 2.37467
18 1OFD FMN 0.000005195 0.4541 2.37467
19 4YMZ 13P 0.007601 0.43067 2.39044
20 2Z6I FMN 0.0001667 0.46681 2.40964
21 2Z6J FMN 0.00008737 0.44341 2.40964
22 2GJN FMN 0.00006402 0.46844 2.43902
23 2GJN NIS 0.00007377 0.45361 2.43902
24 2HK1 FUD 0.02853 0.40134 2.589
25 3OIX FMN 0.0008985 0.42519 2.6087
26 1AD4 HH2 0.01096 0.41039 2.63158
27 4NAE 1GP 0.001636 0.47516 2.66667
28 4IGH 1EA 0.0005267 0.47911 2.68817
29 4IGH ORO 0.0005267 0.47911 2.68817
30 4IGH FMN 0.0005267 0.47911 2.68817
31 2WMI A2G GAL FUC 0.01971 0.40182 2.90237
32 1VHN FMN 0.000003052 0.5858 3.14465
33 2BTM PGA 0.01108 0.42235 3.1746
34 2YPI PGA 0.006784 0.4286 3.23887
35 1M5W DXP 0.02309 0.41023 3.29218
36 2XSB GDL 0.01159 0.42134 3.43008
37 4I9A NCN 0.003805 0.42413 3.47222
38 1RZM PEP 0.01722 0.41692 3.5503
39 1RZM E4P 0.03675 0.40502 3.5503
40 1TV5 FMN 0.0004553 0.42986 3.61174
41 3EXS 5RP 0.001374 0.46292 3.61991
42 3QH2 3NM 0.002756 0.45846 3.61991
43 3QX9 ATP 0.0218 0.41155 3.62319
44 4QEK GLC 0.004432 0.41715 3.65448
45 1KBJ FMN 0.000002013 0.53767 3.69393
46 1KBI PYR 0.000003585 0.52973 3.69393
47 1KBI FMN 0.002757 0.44241 3.69393
48 4WZH FMN 0.0001217 0.46599 3.7464
49 4N7C AEF 0.0183 0.4153 3.97727
50 1OVD FMN 0.00003064 0.50701 4.18006
51 1OVD ORO 0.00003064 0.42623 4.18006
52 1M3U KPL 0.002729 0.45326 4.54545
53 4EWN 0VR 0.006852 0.41621 4.74308
54 1TB3 FMN 0.00000256 0.54174 4.74934
55 4UTU LRY 0.001048 0.45853 4.80349
56 1QDS PGA 0.006164 0.43066 5.17928
57 1TRD PGH 0.00464 0.43228 5.2
58 1SW0 PGA 0.007746 0.42152 5.24194
59 4BWL MN9 0.03125 0.40474 5.26316
60 1F76 FMN 0.0002608 0.45268 5.35714
61 2GPT SKM 0.01959 0.41399 5.5409
62 1BTN I3P 0.003599 0.46302 5.66038
63 2BLE 5GP 0.004317 0.40656 5.72207
64 3BW2 FMN 0.000008851 0.47391 5.96206
65 1GTE FMN 0.0000443 0.42925 6.33245
66 1GTE IUR 0.0000443 0.42925 6.33245
67 1D8C GLV 0.01565 0.42759 6.33245
68 3C3N FMN 0.000151 0.4108 6.41026
69 2B4G FMN 0.00004007 0.46971 6.94006
70 1EYE PMM 0.01824 0.40346 7.14286
71 2F6U CIT 0.01395 0.42172 7.26496
72 2ZRU FMN 0.000009906 0.4416 7.6087
73 1B09 PC 0.02339 0.41107 7.76699
74 1P4C FMN 0.0000184 0.50834 8.17942
75 5A5W GUO 0.01006 0.40417 8.3004
76 3H0L ADP 0.02997 0.40024 8.51064
77 2GMP NAG MAN 0.01546 0.41704 8.73016
78 2GN3 MMA 0.01136 0.41082 8.73016
79 4XP7 FNR 0.000000004713 0.59427 9.24856
80 3MJY FMN 0.0000579 0.48943 9.24856
81 3MJY IJZ 0.0000579 0.48943 9.24856
82 2FLI DX5 0.008165 0.40253 10
83 4CW5 FMN 0.0001271 0.43841 10.8179
84 4HKP 16B 0.007033 0.40862 12.5
85 5KK4 44E 0.02452 0.40805 12.5
86 2NLI FMN 0.000005659 0.51144 13.3152
87 2NLI LAC 0.003676 0.46103 13.3152
88 1EP2 FMN 0.00003436 0.46552 13.8264
89 1EP2 ORO 0.00004096 0.43104 13.8264
90 2H8Z 8CM 0.001965 0.45194 30.6407
91 2H8Z FMN 0.001965 0.45194 30.6407
92 1Z44 FMN 0.000000001041 0.74144 31.3609
93 1Z42 FMN 0.000000002166 0.73767 31.3609
94 1Z41 FMN 0.0000000009975 0.73132 31.3609
95 1Z48 FMN 0.000000001023 0.73082 31.3609
96 1Z42 HBA 0.00414 0.4474 31.3609
97 1Z44 NPO 0.0108 0.43732 31.3609
98 1DJN FMN 0.000003149 0.53292 31.3984
99 3HF3 FMN 0.0000000005872 0.65665 34.384
100 5OCS FMN 0.0000000003713 0.72994 36.6577
101 1PS9 FMN 0.0000002879 0.55446 44.3272
Pocket No.: 2; Query (leader) PDB : 3ATY; Ligand: FMN; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 3aty.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3O2K QRP 0.02018 0.4036 1.58311
2 2NZ5 226 0.0329 0.4043 2.11082
3 1O68 KIV 0.002182 0.46205 2.18182
4 4MDB RLT 0.03277 0.40288 2.22222
5 2JE7 XMM 0.008848 0.4305 3.76569
6 2G30 ALA ALA PHE 0.04614 0.41845 3.87597
7 3G1Z AMP 0.02241 0.40134 5.52147
8 1VHZ APR 0.01567 0.42081 6.56566
9 1BCJ NGA 0.02494 0.40289 10.3896
10 1I82 BGC BGC 0.02722 0.40677 13.7566
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