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: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WSI; Ligand: FAD; Similar sites found: 50
This union binding pocket(no: 1) in the query (biounit: 2wsi.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MJH ATP 0.0005833 0.44241 None
2 2YY8 MTA 0.003583 0.43258 1.49254
3 2YY8 SAM 0.002478 0.41974 1.49254
4 1JGT APC 0.0001285 0.48635 2.28758
5 1JGT CMA 0.0001181 0.48635 2.28758
6 2FB3 GTP 0.007672 0.4063 2.28758
7 2G37 FAD 0.004378 0.40589 2.28758
8 5KF6 FAD 0.01229 0.40226 2.28758
9 5KF6 TFB 0.01229 0.40226 2.28758
10 5M42 FMN 0.001218 0.41009 2.50896
11 3HGM ATP 0.0002949 0.45476 2.72109
12 3BBH SFG 0.003012 0.42354 2.92683
13 5H5F SAM 0.002661 0.40885 3.4188
14 1CT9 AMP 0.00001092 0.45603 3.59477
15 2XG5 EC2 0.004929 0.43645 3.66972
16 2XG5 EC5 0.004929 0.43645 3.66972
17 3AIA SAM 0.0006738 0.41808 3.79147
18 3RK1 ATP 0.000415 0.41875 3.79747
19 4L2I NAD 0.002411 0.44541 3.80228
20 4L2I FAD 0.001744 0.44209 3.80228
21 1O97 AMP 0.009339 0.42646 3.92157
22 1O97 FAD 0.009339 0.42646 3.92157
23 3WYJ H78 0.03097 0.40569 3.95257
24 1Q19 APC 0.0004198 0.44837 4.24837
25 5TWJ SAM 0.001471 0.42753 4.32099
26 3G5D 1N1 0.02208 0.40679 4.54545
27 3DCM SAM 0.002672 0.41043 4.6875
28 3NK7 SAM 0.0004092 0.44295 4.69314
29 1EFV AMP 0.004458 0.44225 4.70588
30 1EFV FAD 0.004647 0.4414 4.70588
31 5AHW CMP 0.0001311 0.45141 4.7619
32 4JAL SAH 0.0004559 0.43671 4.79042
33 1WXI AMP 0.01273 0.40785 5.09091
34 1V2X SAM 0.001076 0.42701 5.15464
35 1K97 CIR 0.001998 0.44182 5.55556
36 1K97 ASP 0.001998 0.44182 5.55556
37 2G50 PYR 0.01141 0.40132 5.55556
38 3G5N PB2 0.02554 0.41632 5.88235
39 4CNG SAH 0.004418 0.41384 5.88235
40 5UDS ATP 0.00000547 0.47683 5.94406
41 1O94 AMP 0.0009303 0.4244 6.53595
42 3HAZ FAD 0.009616 0.40458 7.51634
43 2C5S AMP 0.000002856 0.47258 8.16993
44 1MXI SAH 0.0009856 0.44084 8.75
45 2GJP BGC GLC DAF GLC GLC GLC DAF 0.01372 0.41999 8.82353
46 2OQ2 A3P 0.000033 0.4944 9.1954
47 4CNE SAH 0.0003776 0.43915 11.1111
48 1KOR SIN 0.005921 0.45092 12.0915
49 1KOR ARG 0.005921 0.45092 12.0915
50 1KOR ANP 0.006062 0.45092 12.0915
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