Receptor
PDB id Resolution Class Description Source Keywords
4GU5 2.3 Å NON-ENZYME: OTHER STRUCTURE OF FULL-LENGTH DROSOPHILA CRYPTOCHROME DROSOPHILA MELANOGASTER PHOTOLYASE CIRCADIAN CLOCK LIGHT ENTRAINMENT GENE REGULATIPROTEIN DEGRADATION TIMELESS JETLAG PHOSPHORYLATION SIGPROTEIN
Ref.: UPDATED STRUCTURE OF DROSOPHILA CRYPTOCHROME. NATURE V. 495 E3 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:602;
B:602;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
MG A:601;
B:601;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GU5 2.3 Å NON-ENZYME: OTHER STRUCTURE OF FULL-LENGTH DROSOPHILA CRYPTOCHROME DROSOPHILA MELANOGASTER PHOTOLYASE CIRCADIAN CLOCK LIGHT ENTRAINMENT GENE REGULATIPROTEIN DEGRADATION TIMELESS JETLAG PHOSPHORYLATION SIGPROTEIN
Ref.: UPDATED STRUCTURE OF DROSOPHILA CRYPTOCHROME. NATURE V. 495 E3 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4JZY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4GU5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4JZY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4GU5 - FAD C27 H33 N9 O15 P2 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 922 families.
1 4JZY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4GU5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 4I6G Kd = 40 uM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 4MLP - 2CX C21 H22 N2 O4 S CS(=O)(=O)....
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 : 4GU5; Ligand: FAD; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 4gu5.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JQB DX6 0.02115 0.41631 1.38889
2 4CMI M4V 0.01019 0.41617 1.38889
3 5JCJ 6JM 0.03164 0.40698 1.38889
4 1TV5 N8E 0.02489 0.41328 1.80587
5 3B9Z CO2 0.02073 0.44502 2.31959
6 4DJA FAD 0.000000006334 0.47671 2.7027
7 4DJA DLZ 0.000000006334 0.47671 2.7027
8 3Q3H UDP 0.007721 0.43949 2.78293
9 3OKP GDD 0.02146 0.4006 2.78293
10 4LH7 NMN 0.01638 0.42409 2.78638
11 3WIR BGC 0.04002 0.40061 2.96846
12 4DA5 0H7 0.03543 0.40597 3.06346
13 2Z9I GLY ALA THR VAL 0.0299 0.41385 3.39506
14 1ECM TSA 0.01952 0.41389 3.66972
15 3CV3 UDP 0.006527 0.41794 3.69458
16 1J78 VDY 0.005671 0.44157 4.14847
17 5ENZ UDP 0.008928 0.41169 4.15584
18 4N14 WR7 0.03434 0.41868 4.4586
19 1JXN MFU 0.02373 0.41515 4.95868
20 2GC0 PAN 0.01135 0.40691 5.31915
21 3FAL REA 0.02757 0.40229 5.3719
22 1F6D UDP 0.02163 0.40764 5.58511
23 1GEG GLC 0.03284 0.41169 6.25
24 5EW0 3C7 0.03614 0.40389 6.41026
25 5N53 8NB 0.02511 0.41242 6.66667
26 2CB8 MYA 0.03689 0.40587 6.89655
27 1RGE 2GP 0.02024 0.41943 7.29167
28 3BPX SAL 0.03755 0.40374 7.43243
29 1NF8 BOG 0.04946 0.40136 7.72947
30 2V5E SCR 0.03775 0.40489 7.92079
31 4DS8 A8S 0.01808 0.40419 8.13397
32 2V57 PRL 0.02619 0.41608 8.42105
33 1XX4 BAM 0.03758 0.41702 8.81226
34 3UEC ALA ARG TPO LYS 0.03103 0.40344 8.90411
35 4RW3 TDA 0.04382 0.42449 8.9404
36 1SQL GUN 0.03545 0.40742 9.58904
37 1LTI GAL 0.02818 0.40257 10.4167
38 4CDN FAD 0.000000003239 0.63442 10.5809
39 4CDN FO1 0.00000002765 0.47502 10.5809
40 1RTW MP5 0.03161 0.40701 11.3636
41 1ZOY UQ1 0.01674 0.42466 12.1429
42 3UMV FAD 0.000000008578 0.61189 14.2857
43 3TL1 JRO 0.03631 0.40378 14.4654
44 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.003147 0.44972 16.1905
45 4KJU 1RH 0.03873 0.40444 22.093
46 1U3D FAD 0.00000000001145 0.72888 44.4008
47 1QNF FAD 0.000000000001765 0.76017 44.4215
48 1QNF HDF 0.00000000002822 0.53956 44.4215
49 2J07 FAD 0.00000000008969 0.7393 45.2381
50 2J07 HDF 0.00002828 0.54818 45.2381
51 4U63 FAD 0.000000000001514 0.76273 46.7871
52 1NP7 FAD 0.0000000000004999 0.78127 46.8303
53 1DNP FAD 0.0000000000143 0.73354 48.4076
Pocket No.: 2; Query (leader) PDB : 4GU5; Ligand: FAD; Similar sites found: 9
This union binding pocket(no: 2) in the query (biounit: 4gu5.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0221 0.40324 None
2 3VRV YSD 0.01194 0.40003 2.58303
3 3DTU DXC 0.03749 0.40861 3.52505
4 3KP6 SAL 0.00497 0.4481 3.97351
5 1GQ2 OXL 0.02564 0.4103 5.75139
6 3ZPG 5GP 0.02346 0.40621 8.37696
7 1N13 AG2 0.03131 0.41023 13.4615
8 2XKO AKG 0.01398 0.42847 20.2247
9 3ZCB ATP 0.02017 0.4019 24.1935
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