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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 1443 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 1205 families.
1 4JZY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4GU5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 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)....
5 6FN3 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 5ZM0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 6FN2 - FAD C27 H33 N9 O15 P2 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 : 4GU5; Ligand: FAD; Similar sites found with APoc: 171
This union binding pocket(no: 1) in the query (biounit: 4gu5.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 4F97 GDP 1.00604
3 4DXJ 0M9 1.10497
4 3JQB DX6 1.38889
5 4CMI M4V 1.38889
6 5JDI 6JO 1.38889
7 4CM4 4NR 1.38889
8 5JCJ 6JM 1.38889
9 4CME KTZ 1.38889
10 4CM9 YGL 1.38889
11 6DIO CIT 1.6317
12 5ZKC 3C0 1.66271
13 4MRP GSH 1.66976
14 4ARU TLA 1.69492
15 1TV5 N8E 1.80587
16 5KOD IAC 1.85529
17 4Q9N 0WE 2.01342
18 3BJC WAN 2.04082
19 1ZPD CIT 2.04082
20 6CB2 OLC 2.04778
21 3SQP 3J8 2.09205
22 6BWL UDP 2.13415
23 6MVU K4V 2.22635
24 4HPP GLU 2.25734
25 3B9Z CO2 2.31959
26 5AZC PGT 2.33333
27 5J3Z 6FQ 2.34375
28 2OZ5 7XY 2.36486
29 4WGF HX2 2.43902
30 1PNF NDG NAG 2.54777
31 5OLK DTP 2.55814
32 5K8P 6R8 2.58824
33 5WBF LAC 2.59259
34 1O5Q PYR 2.62295
35 3A51 VDY 2.6764
36 4DJA FAD 2.7027
37 4DJA DLZ 2.7027
38 2JC9 ADN 2.7027
39 4LSJ LSJ 2.71318
40 3Q3H UDP 2.78293
41 3OKP GDD 2.78293
42 4LH7 NMN 2.78638
43 3BEO UDP 2.93333
44 3BK2 U5P 2.96846
45 3WIR BGC 2.96846
46 4DA5 0H7 3.06346
47 1KKR 2AS 3.1477
48 5CX6 CDP 3.15399
49 1R6N 434 3.31754
50 3NB0 G6P 3.33952
51 3JRS A8S 3.36538
52 2Z9I GLY ALA THR VAL 3.39506
53 1SBR VIB 3.5
54 1E4I NFG 3.57942
55 1ECM TSA 3.66972
56 2GWH PCI 3.69128
57 3CV3 UDP 3.69458
58 5TDF ADE 3.7123
59 5MB4 NAG 3.74065
60 4NES UDP 3.74332
61 3SHZ 5CO 3.7464
62 2Q1A 2KT 3.75427
63 3OKA GDD 3.93701
64 3KP6 SAL 3.97351
65 1XZ3 ICF 4.02299
66 1J78 VDY 4.14847
67 5ENZ UDP 4.15584
68 1DTL BEP 4.34783
69 4N14 WR7 4.4586
70 4OB6 S2T 4.69208
71 4XCP PLM 4.70588
72 3F8C HT1 4.7619
73 5YLF BGC 4.79042
74 4V2O CLQ 4.87805
75 5O5Y GLC 4.9569
76 1JXN MFU 4.95868
77 6CGN DA 5.00928
78 3ROE THM 5.28302
79 2GC0 PAN 5.31915
80 5U97 PIT 5.32319
81 3FAL REA 5.3719
82 4RLT FSE 5.44218
83 4K10 NI9 5.52486
84 1F6D UDP 5.58511
85 5C1M 4VO 5.6
86 5C1M OLC 5.6
87 2BHW NEX 5.60345
88 2BHW XAT 5.60345
89 5Y02 HBX 5.60748
90 5LX9 OLB 5.6338
91 1GQ2 OXL 5.75139
92 5CHR 4NC 5.83942
93 4URS C2E 5.85106
94 2GEK GDP 5.91133
95 4MIB 28M 6.12245
96 3HW5 AMP 6.13027
97 1GEG GLC 6.25
98 3TW1 AHN 6.32911
99 5C83 4YN 6.36364
100 5EW0 3C7 6.41026
101 5V3Y 5V8 6.64336
102 5N53 8NB 6.66667
103 3B99 U51 6.73684
104 5OCG 9R5 6.87831
105 2CB8 MYA 6.89655
106 5JPH COA 6.94444
107 4EKQ NPO 6.95187
108 1T0S BML 6.97674
109 1NU4 MLA 7.2165
110 1RGE 2GP 7.29167
111 2WCU FUC 7.38255
112 3BPX SAL 7.43243
113 1ZED PNP 7.64463
114 4YSX E23 7.69231
115 1NF8 BOG 7.72947
116 6BTN E8M 7.92079
117 2V5E SCR 7.92079
118 3BP1 GUN 7.93103
119 3AI3 SOE 7.98479
120 4DS8 A8S 8.13397
121 5IM3 DTP 8.34879
122 2V57 PRL 8.42105
123 2XHK AKG 8.55856
124 1XX4 BAM 8.81226
125 3UEC ALA ARG TPO LYS 8.90411
126 4RW3 TDA 8.9404
127 1SQL GUN 9.58904
128 2GBB CIT 9.61539
129 1LTI GAL 10.4167
130 4CDN FAD 10.5809
131 4CDN FO1 10.5809
132 5EY0 GTP 10.5839
133 2GJ5 VD3 11.1111
134 1RTW MP5 11.3636
135 5A4W QCT 11.7925
136 1ZOY UQ1 12.1429
137 5UGW GSH 12.5714
138 3RET PYR 12.8713
139 3RET SAL 12.8713
140 2QQC AG2 13.2075
141 1N13 AG2 13.4615
142 1MT1 AG2 13.4615
143 3N7S 3N7 13.5417
144 3UMV FAD 14.2857
145 2W9S TOP 14.2857
146 3TL1 JRO 14.4654
147 3W6X HZP 15.7205
148 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 16.1905
149 4ZGM 32M 16.3934
150 5Z84 CHD 16.4706
151 5W97 CHD 16.4706
152 5ZCO CHD 16.4706
153 2IDO TMP 18.0723
154 2Y69 CHD 21.25
155 4KJU 1RH 22.093
156 4V1F BQ1 23.2558
157 5M36 9SZ 23.6842
158 3RMK BML 24.0964
159 1MID LAP 25.2747
160 4OGQ 7PH 27.5862
161 1M2Z BOG 33.3333
162 1U3D FAD 44.4008
163 1QNF HDF 44.4215
164 1QNF FAD 44.4215
165 5M37 9SZ 45
166 2J07 HDF 45.2381
167 2J07 FAD 45.2381
168 4WG0 CHD 46.6667
169 4U63 FAD 46.7871
170 1NP7 FAD 46.8303
171 1DNP FAD 48.4076
Pocket No.: 2; Query (leader) PDB : 4GU5; Ligand: FAD; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 4gu5.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 6GSG RCO 1.82768
3 1DE6 RNS 1.87793
4 3VRV YSD 2.58303
5 3W5N RAM 2.78293
6 5XK9 GST 3.01724
7 5NM7 GLY 3.38346
8 3DTU DXC 3.52505
9 2UW1 GVM 3.84615
10 4TUZ 36J 3.92157
11 5C1M CLR 5.6
12 3LA3 2FT 6.58436
13 4O4Z N2O 7.79221
14 1HBK MYR 7.86517
15 3ZPG 5GP 8.37696
16 2R0H CTO 9.7561
17 4AF5 CIT 10
18 4A34 FUL 10.8844
19 1G0C CBI 12.9121
20 2QQD AG2 13.2075
21 4ZJS 4P0 16.087
22 2XKO AKG 20.2247
23 3ZCB ATP 24.1935
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