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Receptor
PDB id Resolution Class Description Source Keywords
2WSI 1.9 Å EC: 2.7.7.2 CRYSTAL STRUCTURE OF YEAST FAD SYNTHETASE (FAD1) IN COMPLEX WITH FAD SACCHAROMYCES CEREVISIAE TRANSFERASE NUCLEOTIDYLTRANSFERASE NUCLEOTIDE-BINDING
Ref.: CRYSTAL STRUCTURE OF YEAST FAD SYNTHETASE (FAD1) IN COMPLEX WITH FAD. J.MOL.BIOL. V. 398 641 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:2762;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
SO4 A:1305;
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
2WSI 1.9 Å EC: 2.7.7.2 CRYSTAL STRUCTURE OF YEAST FAD SYNTHETASE (FAD1) IN COMPLEX WITH FAD SACCHAROMYCES CEREVISIAE TRANSFERASE NUCLEOTIDYLTRANSFERASE NUCLEOTIDE-BINDING
Ref.: CRYSTAL STRUCTURE OF YEAST FAD SYNTHETASE (FAD1) IN COMPLEX WITH FAD. J.MOL.BIOL. V. 398 641 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WSI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WSI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3G6K - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3G59 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3G5A - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2WSI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3G6K - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3G59 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3G5A - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WSI; Ligand: FAD; Similar sites found with APoc: 162
This union binding pocket(no: 1) in the query (biounit: 2wsi.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 1MJH ATP None
2 4NS0 PIO None
3 3HP8 SUC None
4 1XNG ATP 0.746269
5 5WS9 OXL 0.980392
6 4LHD GLY 1.30719
7 2YY8 MTA 1.49254
8 2YY8 SAM 1.49254
9 2YNE NHW 1.63399
10 2YNE YNE 1.63399
11 4N14 WR7 1.96078
12 4IP7 FLC 1.96078
13 5FPE 3TR 1.96078
14 1QPR PPC 2.11268
15 6F4W FMC 2.14592
16 1GPM AMP 2.28758
17 1JGT APC 2.28758
18 1JGT CMA 2.28758
19 5A7Y SAH 2.28758
20 4DDY DN6 2.28758
21 4KCT PYR 2.28758
22 5IFK HPA 2.28758
23 3CF6 SP1 2.28758
24 5KJW 53C 2.28758
25 2FB3 GTP 2.28758
26 4RD0 GDP 2.28758
27 2G37 FAD 2.28758
28 5KF6 TFB 2.28758
29 5KF6 FAD 2.28758
30 3FXU TSU 2.29508
31 2FKA BEF 2.32558
32 5M42 FMN 2.50896
33 1PDZ PGA 2.53456
34 4XPQ FUL 2.61438
35 1JG9 GLC 2.61438
36 3KVY URA 2.61438
37 3K4Z CBI 2.61438
38 3HGM ATP 2.72109
39 5O96 SAM 2.85714
40 1YUM NCN 2.89256
41 5TCI MLI 2.89855
42 3BBH SFG 2.92683
43 3BBD SAH 2.92683
44 1G51 AMP 2.94118
45 2P7Q GG6 3.00752
46 3L8G GMB 3.20856
47 1BCJ NGA 3.24675
48 4I7E PEP 3.26797
49 5C9P FUC 3.26797
50 6F5W KG1 3.26797
51 2Z3U CRR 3.26797
52 2Z48 NGA 3.26797
53 6MJF SAH 3.26797
54 5H5F SAM 3.4188
55 3HCH RSM 3.42466
56 3E3U NVC 3.5533
57 1CT9 AMP 3.59477
58 1VBH PEP 3.59477
59 2IF8 ADP 3.59477
60 2PNC CLU 3.59477
61 4WEI GLC GAL 3.61011
62 2XG5 EC5 3.66972
63 2XG5 EC2 3.66972
64 3AIA SAM 3.79147
65 4R2M ANP 3.79747
66 3RK1 ATP 3.79747
67 3RK0 AMP 3.79747
68 4L2I NAD 3.80228
69 4L2I FAD 3.80228
70 2OVD DAO 3.84615
71 1O97 AMP 3.92157
72 1O97 FAD 3.92157
73 3PAK MAN 4.05405
74 1O5O U5P 4.0724
75 1Q19 APC 4.24837
76 3HQP OXL 4.24837
77 5TWJ SAM 4.32099
78 3WG3 A2G GAL NAG FUC 4.49438
79 3LGS ADE 4.49438
80 4NMC FAD 4.57516
81 1N4K I3P 4.57516
82 2HFK E4H 4.57516
83 3DCM SAM 4.6875
84 3NK7 SAM 4.69314
85 1EFV AMP 4.70588
86 1EFV FAD 4.70588
87 5AHW CMP 4.7619
88 5OCG 9R5 4.7619
89 3GYQ SAM 4.77941
90 4JAL SAH 4.79042
91 2AL2 PEP 4.90196
92 1W2D ADP 4.90566
93 1WXI AMP 5.09091
94 5F6U 5VK 5.09554
95 1V2X SAM 5.15464
96 6FA4 D1W 5.20231
97 3O5N BR0 5.35714
98 4MGA 27L 5.4902
99 1K97 CIR 5.55556
100 1K97 ASP 5.55556
101 3RS8 ALA TRP LEU PHE GLU ALA 5.55556
102 2G50 PYR 5.55556
103 1UNQ 4IP 5.6
104 3FIU AMP 5.62249
105 3G5N PB2 5.88235
106 4CNG SAH 5.88235
107 3W2W ATP 5.88235
108 6B2M COA 5.94406
109 3HRD NIO 6.08108
110 5KK4 44E 6.25
111 1F9V ADP 6.34006
112 1FAO 4IP 6.34921
113 1O94 AMP 6.53595
114 1SDW IYT 6.53595
115 1N8V BDD 6.86275
116 1U29 I3P 6.97674
117 1FHX 4IP 6.97674
118 4UTU LRY 6.9869
119 4UTW RFW 6.9869
120 1G1T SIA GAL MAG FUC 7.00637
121 3BRN SRO 7.00637
122 5WKR NAR 7.17489
123 4OWK NGA 7.24638
124 4L77 CNL 7.51634
125 3HAZ FAD 7.51634
126 1SQL GUN 7.53425
127 6EMU SAM 7.61421
128 5EW9 5VC 7.74908
129 5CX6 CDP 7.84314
130 1UPF URF 8.03571
131 6EK3 OUL 8.1448
132 2C5S AMP 8.16993
133 5W75 SUC 8.16993
134 1GT4 UNA 8.1761
135 5N0O SAM 8.49673
136 4FK7 P34 8.73362
137 1MXI SAH 8.75
138 5IDB BMA 9.15493
139 2OQ2 A3P 9.1954
140 3LL5 IP8 9.23695
141 4P86 5GP 9.28962
142 1QD0 RR6 9.375
143 5C1M OLC 9.6
144 6GNO XDI 9.62963
145 3PE2 E1B 9.80392
146 3O7B SAH 10.2459
147 2BOS GLA GAL GLC 10.2941
148 2BOS GLA GAL GLC NBU 10.2941
149 4WOE ADP 10.7843
150 4CNE SAH 11.1111
151 5VX5 FUC GAL NAG GAL BGC 11.1111
152 1KOR ARG 12.0915
153 1KOR ANP 12.0915
154 1KOR SIN 12.0915
155 3H0L ADP 13.8298
156 5Z84 PEK 15.2542
157 5ZCO CHD 15.2542
158 4K55 H6P 15.3226
159 4YEE 4CQ 15.5556
160 1VKF CIT 15.9574
161 6BSX E7S 24.1573
162 6GMR F4K 31.5789
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