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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;
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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 293 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 250 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: 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 : 3ATY; Ligand: FMN; Similar sites found with APoc: 162
This union binding pocket(no: 1) in the query (biounit: 3aty.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3HP8 SUC None
2 3TFC PEP 1.31926
3 2VGK REZ 1.31926
4 5BU2 AMP 1.58311
5 2HBL AMP 1.58311
6 4Z1D PEP 1.81159
7 4BI7 PGA 1.94553
8 1AL8 FMN 1.94986
9 1AL8 DHP 1.94986
10 5EYW PGA 2.00803
11 2RDT FMN 2.11082
12 6DVH FMN 2.11082
13 2RDT 2RD 2.11082
14 2Z9V PXM 2.11082
15 2FAH MLA 2.11082
16 5YJS SAL 2.11082
17 3FYP PEP 2.14286
18 1UUO ORO 2.15054
19 1UUO FMN 2.15054
20 1UUO BRF 2.15054
21 1O68 KIV 2.18182
22 4Q4K FMN 2.2409
23 4N02 FNR 2.2409
24 4ORM FMN 2.37467
25 4ORM 2V6 2.37467
26 4ORM ORO 2.37467
27 1OFD AKG 2.37467
28 1OFD FMN 2.37467
29 4YMZ 13P 2.39044
30 2Z6J FMN 2.40964
31 2Z6I FMN 2.40964
32 2GJN NIS 2.43902
33 2GJN FMN 2.43902
34 1FDJ 13P 2.47934
35 2HK1 FUD 2.589
36 3OIX FMN 2.6087
37 4NAE 1GP 2.66667
38 3HAV ATP 2.67559
39 4IGH 1EA 2.68817
40 4IGH FMN 2.68817
41 4IGH ORO 2.68817
42 6DIO CIT 2.90237
43 1ME8 RVP 2.90237
44 2WMI A2G GAL FUC 2.90237
45 1PVN MZP 2.92553
46 6BKA FMN 2.94118
47 5CSS G3P 3.09735
48 1VHN FMN 3.14465
49 2BTM PGA 3.1746
50 2YPI PGA 3.23887
51 2Y88 2ER 3.27869
52 1M5W DXP 3.29218
53 2XSB GDL 3.43008
54 4I9A NCN 3.47222
55 3BMO AX4 3.47222
56 3JQ9 AX1 3.47222
57 3BMQ AX5 3.47222
58 1OF8 PEP 3.51351
59 1RZM PEP 3.5503
60 1RZM E4P 3.5503
61 1TV5 FMN 3.61174
62 3EXS 5RP 3.61991
63 3QH2 3NM 3.61991
64 3QX9 ATP 3.62319
65 4QEK GLC 3.65448
66 1KBJ FMN 3.69393
67 1KBI FMN 3.69393
68 1KBI PYR 3.69393
69 4WZH FMN 3.7464
70 5LUB 3Y7 3.81679
71 5ZXD ATP 3.95778
72 4N7C AEF 3.97727
73 1OVD ORO 4.18006
74 1OVD FMN 4.18006
75 5AEW BNL 4.25532
76 5GVH FMN 4.4586
77 5AHN IMP 4.48549
78 6BVE PGA 4.4898
79 1M3U KPL 4.54545
80 4UMA GZ3 4.5584
81 4Y30 SAH 4.5584
82 4EWN 0VR 4.74308
83 1TB3 FMN 4.74934
84 4UTU LRY 4.80349
85 4UTW RFW 4.80349
86 4IF4 BEF 4.80769
87 4XFR CIT 5.01319
88 1OX5 1PR 5.01319
89 5DYO FLU 5.04587
90 1Q6O LG6 5.09259
91 1QDS PGA 5.17928
92 1TRD PGH 5.2
93 1SW0 PGA 5.24194
94 4BWL MN9 5.26316
95 1F76 FMN 5.35714
96 5T52 NGA 5.3719
97 4P86 5GP 5.46448
98 3SE5 ANP 5.4878
99 3G1Z AMP 5.52147
100 2GPT SKM 5.5409
101 1BTN I3P 5.66038
102 2C6Q NDP 5.69801
103 2BLE 5GP 5.72207
104 3H22 B53 5.72391
105 3UWV 2PG 5.74713
106 1VKF CIT 5.85106
107 3BW2 FMN 5.96206
108 1GTE FMN 6.33245
109 1GTE IUR 6.33245
110 1D8C GLV 6.33245
111 2WD7 VGD 6.34328
112 3TAO PGH 6.36704
113 3C3N FMN 6.41026
114 5XFV FMN 6.58683
115 3E3U NVC 6.59898
116 5VOP C2F 6.75676
117 5A1S FLC 7.12401
118 1IGW PYR 7.12401
119 2F6U CIT 7.26496
120 1PVC ILE SER GLU VAL 7.35294
121 1ZGS XMM 7.38786
122 2ZRU FMN 7.6087
123 5LUN ARG 7.67045
124 1B09 PC 7.76699
125 3BJC WAN 7.91557
126 1P4C FMN 8.17942
127 6BFG FMN 8.17942
128 5A5W GUO 8.3004
129 3H0L ADP 8.51064
130 2GMP NAG MAN 8.73016
131 2GN3 MMA 8.73016
132 4XP7 FNR 9.24856
133 3MJY IJZ 9.24856
134 3MJY FMN 9.24856
135 2WUL GSH 9.32203
136 2FLI DX5 10
137 1VC9 ATP 10.3175
138 4CW5 FMN 10.8179
139 5TZO 7V7 11.1702
140 1LYX PGA 11.2903
141 3D04 SAK 11.9497
142 4HKP 16B 12.5
143 5KK4 44E 12.5
144 2WBV SIA 13.2275
145 2NLI FMN 13.3152
146 2NLI LAC 13.3152
147 1EP2 ORO 13.8264
148 1EP2 FMN 13.8264
149 2QCD U5P 15
150 4UEC MGT 16.3043
151 2H8Z FMN 30.6407
152 2H8Z 8CM 30.6407
153 1Z44 FMN 31.3609
154 1Z48 FMN 31.3609
155 1Z41 FMN 31.3609
156 1Z42 FMN 31.3609
157 1Z42 HBA 31.3609
158 1Z44 NPO 31.3609
159 1DJN FMN 31.3984
160 3HF3 FMN 34.384
161 5OCS FMN 36.6577
162 1PS9 FMN 44.3272
Pocket No.: 2; Query (leader) PDB : 3ATY; Ligand: FMN; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 3aty.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5X7Q GLC GLC 1.58311
2 3O2K QRP 1.58311
3 2NZ5 226 2.11082
4 4MDB RLT 2.22222
5 1Q7E MET 3.43008
6 4CM9 YGL 3.47222
7 5JDI 6JO 3.47222
8 5K6A 6QT 3.47222
9 2JE7 XMM 3.76569
10 2G30 ALA ALA PHE 3.87597
11 5T52 A2G 5.3719
12 6A46 DCM 5.46875
13 4C1K PEP 5.72519
14 1VHZ APR 6.56566
15 1ADO 13P 8.81543
16 1BCJ NGA 10.3896
17 1N8V BDD 10.7143
18 1I82 BGC BGC 13.7566
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