Receptor
PDB id Resolution Class Description Source Keywords
2CFA 2.3 Å EC: 2.1.1.148 STRUCTURE OF VIRAL FLAVIN-DEPENDANT THYMIDYLATE SYNTHASE THY PARAMECIUM BURSARIA CHLORELLA VIRUS 1 FDTS TSCP FLAVIN DEPENDENT THYMIDYLATE SYNTHASE FAD FLAVONUCLEOTIDE BIOSYNTHESIS METHYLTRANSFERASE TRANSFERASE
Ref.: CATALYTIC MECHANISM AND STRUCTURE OF VIRAL FLAVIN-DEPENDENT THYMIDYLATE SYNTHASE THYX. J.BIOL.CHEM. V. 281 24048 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CME A:1218;
B:1216;
Invalid;
Invalid;
none;
none;
submit data
197.276 C5 H11 N O3 S2 C(CSS...
FAD A:1219;
B:1217;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CFA 2.3 Å EC: 2.1.1.148 STRUCTURE OF VIRAL FLAVIN-DEPENDANT THYMIDYLATE SYNTHASE THY PARAMECIUM BURSARIA CHLORELLA VIRUS 1 FDTS TSCP FLAVIN DEPENDENT THYMIDYLATE SYNTHASE FAD FLAVONUCLEOTIDE BIOSYNTHESIS METHYLTRANSFERASE TRANSFERASE
Ref.: CATALYTIC MECHANISM AND STRUCTURE OF VIRAL FLAVIN-DEPENDENT THYMIDYLATE SYNTHASE THYX. J.BIOL.CHEM. V. 281 24048 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2CFA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2CFA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2CFA - FAD C27 H33 N9 O15 P2 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 : 2CFA; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2cfa.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2CFA; Ligand: FAD; Similar sites found: 58
This union binding pocket(no: 2) in the query (biounit: 2cfa.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.04278 0.41786 None
2 2YJ0 420 0.007712 0.4066 None
3 4F4S EFO 0.01401 0.40022 None
4 2JFV FLC 0.005173 0.42981 1.38249
5 4B9E FAH 0.01982 0.40874 1.38249
6 2NP9 YE1 0.001815 0.40735 1.38249
7 2G86 UMP 0.005283 0.4079 1.84332
8 1W3R 2MN 0.004539 0.40225 1.85185
9 1BTN I3P 0.001958 0.4973 1.88679
10 2V5E SCR 0.01389 0.43668 1.9802
11 3QDY CBS 0.01496 0.4145 2.0979
12 3QDY A2G GAL 0.02259 0.41184 2.0979
13 1V7R CIT 0.001945 0.48201 2.15054
14 1XX4 BAM 0.003061 0.46243 2.30415
15 2BES RES 0.006371 0.40083 2.32558
16 3F81 STT 0.01301 0.4305 2.73224
17 1P0H ACO 0.02722 0.40586 2.76498
18 4E1M TQ2 0.003094 0.41759 3.01205
19 3P3N AKG 0.003912 0.43529 3.22581
20 3MAG 3MA 0.03037 0.4185 3.22581
21 2AQJ FAD 0.007069 0.41012 3.22581
22 2AQJ TRP 0.006768 0.41012 3.22581
23 1O9U ADZ 0.04288 0.40391 3.22581
24 3P7I P7I 0.01181 0.40336 3.22581
25 1SS4 GSH 0.003171 0.48833 3.26797
26 1WGC SIA GAL BGC 0.01803 0.43063 3.50877
27 1ECM TSA 0.01021 0.40138 3.66972
28 2NCD ADP 0.002428 0.43828 3.68664
29 3TCT 3MI 0.008177 0.40345 3.93701
30 1XE7 GUN 0.04685 0.40192 3.94089
31 2EB5 OXL 0.003286 0.43871 4.14747
32 2XVE FAD 0.006601 0.41258 4.14747
33 3PLN U5P 0.008559 0.40928 4.14747
34 3EYK EYK 0.04121 0.40919 4.14747
35 1ULE GLA GAL NAG 0.003529 0.45125 5.33333
36 1H0C AOA 0.01693 0.41197 5.52995
37 2YVF FAD 0.01018 0.40494 5.52995
38 3LTW HLZ 0.01069 0.41554 5.99078
39 4F8L GAL 0.006607 0.46334 6.2069
40 1YOA FMN 0.007236 0.46114 6.28931
41 4M5P MLA 0.002935 0.47254 6.45161
42 4M5P 23W 0.02813 0.40715 6.45161
43 4FDV 0UK 0.00201 0.40586 7.17703
44 2Q37 3AL 0.009955 0.41152 7.18232
45 1PEA ACM 0.008886 0.43169 7.37327
46 2ZWS PLM 0.02758 0.42864 7.37327
47 3GTD MLI 0.01586 0.40266 8.29493
48 1SQ5 ADP 0.006642 0.40013 8.75576
49 2C31 TZD 0.01343 0.4065 9.21659
50 2C31 ADP 0.01298 0.4065 9.21659
51 3CF6 SP1 0.003988 0.40027 9.67742
52 3F8C HT1 0.01651 0.4019 11.1111
53 4AT0 FAD 0.005268 0.4071 11.9816
54 1C1L GAL BGC 0.00451 0.43897 14.5985
55 2JGS BTN 0.01348 0.4033 15.3846
56 4LWM MHO 0.02113 0.44965 16.129
57 1M5B BN1 0.006031 0.41124 17.5115
58 4RJK PYR 0.001419 0.50049 20.7373
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