Receptor
PDB id Resolution Class Description Source Keywords
1FND 1.7 Å EC: 1.18.1.2 REFINED CRYSTAL STRUCTURE OF SPINACH FERREDOXIN REDUCTASE AT 1.7 ANGSTROMS RESOLUTION: OXIDIZED, REDUCED, AND 2'- P HOSPHO-5'-AMP BOUND STATES SPINACIA OLERACEA OXIDOREDUCTASE (NADP+(A)FERREDOXIN(A))
Ref.: REFINED CRYSTAL STRUCTURE OF SPINACH FERREDOXIN REDUCTASE AT 1.7 A RESOLUTION: OXIDIZED, REDUCED AND 2'-PHOSPHO-5'-AMP BOUND STATES. J.MOL.BIOL. V. 247 125 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2P A:316;
 Valid;
 none;
 submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
FAD A:315;
 Valid;
 none;
 submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
SO4 A:317;
 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
1FND 1.7 Å EC: 1.18.1.2 REFINED CRYSTAL STRUCTURE OF SPINACH FERREDOXIN REDUCTASE AT 1.7 ANGSTROMS RESOLUTION: OXIDIZED, REDUCED, AND 2'- P HOSPHO-5'-AMP BOUND STATES SPINACIA OLERACEA OXIDOREDUCTASE (NADP+(A)FERREDOXIN(A))
Ref.: REFINED CRYSTAL STRUCTURE OF SPINACH FERREDOXIN REDUCTASE AT 1.7 A RESOLUTION: OXIDIZED, REDUCED AND 2'-PHOSPHO-5'-AMP BOUND STATES. J.MOL.BIOL. V. 247 125 1995
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 1FNB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1BX1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 1FRN - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1FNC - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
5 1FRQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 1BX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1FND - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1QFZ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 1QFY Kd < 0.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 1QGA Kd = 5.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 1QG0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 1E63 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 1H42 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1E62 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 1H85 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 2X3U - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 1B2R - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 1GO2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 1QUE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 4C43 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1E64 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 3ZC3 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 1GR1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
17 1QGY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
18 1QGZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
19 3ZBT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
20 2BSA Kd < 0.01 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 1W34 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
22 2VZL Kd = 550 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 1QH0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
24 1BQE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
25 1OGJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
26 1BJK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
27 1OGI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
28 1W35 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
29 4BPR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
30 1GJR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 2BMW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
32 2VYQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
33 3ZBU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
34 1QUF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 1GAW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
36 1FNB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
37 1BX1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
38 1FRN - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
39 1FNC - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
40 1FRQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
41 1BX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
42 1FND - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
43 1SM4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
44 3VO2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
45 3VO1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (60)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1JB9 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 5VW9 - NCA C6 H6 N2 O c1cc(cnc1)....
3 5VW8 Kd < 0.02 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 5H59 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 5VW3 Kd < 0.02 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
6 5VW6 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 3LO8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 5VWA - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 3LVB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 5VW4 - NCA C6 H6 N2 O c1cc(cnc1)....
11 5VW7 - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
12 5VWB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 5VW2 Kd < 0.02 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 5VW5 - NCA C6 H6 N2 O c1cc(cnc1)....
15 2RC5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
16 1QFZ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
17 1QFY Kd < 0.2 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
18 1QGA Kd = 5.5 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1QG0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
20 1E63 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
21 1H42 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
22 1E62 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
23 1H85 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
24 2X3U - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
25 1B2R - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
26 1GO2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
27 1QUE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
28 4C43 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
29 1E64 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
30 3ZC3 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
31 1GR1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
32 1QGY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
33 1QGZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
34 3ZBT - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
35 2BSA Kd < 0.01 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 1W34 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
37 2VZL Kd = 550 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 1QH0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
39 1BQE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
40 1OGJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
41 1BJK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
42 1OGI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
43 1W35 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
44 4BPR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
45 1GJR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 2BMW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
47 2VYQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
48 3ZBU - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
49 1QUF - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50 1GAW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
51 1FNB - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
52 1BX1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
53 1FRN - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
54 1FNC - FDA C27 H35 N9 O15 P2 Cc1cc2c(cc....
55 1FRQ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
56 1BX0 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
57 1FND - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
58 1SM4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
59 3VO2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
60 3VO1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A2P; Similar ligands found: 307
No: Ligand ECFP6 Tc MDL keys Tc
1 A2P 1 1
2 ATR 0.835616 0.985294
3 2AM 0.80597 0.956522
4 A2R 0.772152 0.943662
5 A22 0.7625 0.943662
6 25A 0.731707 0.957143
7 NA7 0.72619 0.917808
8 V3L 0.7 0.957143
9 A 0.684932 0.956522
10 AMP 0.684932 0.956522
11 A3P 0.684211 0.985294
12 OVE 0.675676 0.916667
13 7D5 0.643836 0.888889
14 3AM 0.626667 0.942029
15 25L 0.626374 0.943662
16 PO4 PO4 A A A A PO4 0.611111 0.942029
17 NPW 0.598039 0.848101
18 NDP 0.598039 0.881579
19 XNP 0.596154 0.858974
20 PAP 0.595238 0.971014
21 NZQ 0.592233 0.87013
22 TXP 0.592233 0.881579
23 NJP 0.586538 0.905405
24 ODP 0.586538 0.87013
25 ABM 0.575 0.902778
26 45A 0.575 0.902778
27 A2D 0.575 0.929577
28 PPS 0.574713 0.858974
29 ADP 0.573171 0.957143
30 AMP MG 0.56962 0.914286
31 SRA 0.56962 0.90411
32 AN2 0.566265 0.943662
33 2A5 0.564706 0.90411
34 AP2 0.560976 0.917808
35 A12 0.560976 0.917808
36 BA3 0.560976 0.929577
37 AGS 0.55814 0.905405
38 B4P 0.554217 0.929577
39 AP5 0.554217 0.929577
40 HEJ 0.552941 0.957143
41 ATP 0.552941 0.957143
42 7D3 0.548781 0.890411
43 AT4 0.547619 0.917808
44 5FA 0.546512 0.957143
45 APC 0.546512 0.917808
46 AQP 0.546512 0.957143
47 RAB 0.541667 0.802817
48 XYA 0.541667 0.802817
49 ADN 0.541667 0.802817
50 AU1 0.541176 0.930556
51 M33 0.541176 0.916667
52 ADX 0.541176 0.835443
53 7D4 0.541176 0.890411
54 CA0 0.541176 0.90411
55 NAP 0.539823 0.930556
56 HQG 0.538462 0.943662
57 1DG 0.535088 0.881579
58 DG1 0.535088 0.881579
59 TAP 0.535088 0.893333
60 ACP 0.534884 0.930556
61 KG4 0.534884 0.90411
62 50T 0.534884 0.916667
63 7L1 0.530435 0.761364
64 NA0 0.530435 0.917808
65 ADP BEF 0.529412 0.928571
66 ADP MG 0.529412 0.928571
67 APR 0.528736 0.929577
68 AR6 0.528736 0.929577
69 PRX 0.528736 0.878378
70 ACQ 0.52809 0.930556
71 T99 0.52809 0.917808
72 TAT 0.52809 0.917808
73 D5M 0.52439 0.915493
74 DA 0.52439 0.915493
75 ADV 0.522727 0.891892
76 RBY 0.522727 0.891892
77 AD9 0.522727 0.930556
78 ADQ 0.521277 0.90411
79 LMS 0.518519 0.8125
80 SON 0.511628 0.917808
81 ANP 0.511111 0.930556
82 6YZ 0.51087 0.930556
83 NMN AMP PO4 0.509091 0.855263
84 7D7 0.506849 0.75
85 ATP MG 0.505618 0.928571
86 ADP PO3 0.505618 0.928571
87 APC MG 0.505618 0.902778
88 V2G 0.505495 0.881579
89 5AL 0.505495 0.916667
90 8LE 0.505495 0.88
91 J4G 0.505155 0.905405
92 ATF 0.5 0.917808
93 AV2 0.5 0.929577
94 BEF ADP 0.5 0.902778
95 CO7 0.495935 0.770115
96 AR6 AR6 0.495146 0.902778
97 ENP 0.494845 0.878378
98 OAD 0.494845 0.90411
99 9X8 0.494845 0.88
100 ADP BMA 0.494845 0.878378
101 5SV 0.494737 0.833333
102 SRP 0.494624 0.891892
103 8LH 0.494624 0.891892
104 GAP 0.494505 0.878378
105 101 0.493976 0.888889
106 5N5 0.486842 0.777778
107 KMQ 0.485149 0.891892
108 BIS 0.484848 0.893333
109 PTJ 0.484848 0.881579
110 00A 0.484536 0.868421
111 8LQ 0.484211 0.891892
112 QA7 0.484211 0.88
113 MAP 0.484211 0.905405
114 ANP MG 0.483871 0.916667
115 ALF ADP 0.483871 0.855263
116 VO4 ADP 0.483871 0.930556
117 CUU 0.483146 0.957143
118 5AS 0.482759 0.764706
119 N01 0.482456 0.890411
120 5CD 0.480519 0.788732
121 A4D 0.480519 0.777778
122 OZV 0.479167 0.929577
123 9ZD 0.479167 0.893333
124 8QN 0.479167 0.916667
125 OOB 0.479167 0.916667
126 9ZA 0.479167 0.893333
127 3AT 0.478261 0.957143
128 DTA 0.475 0.77027
129 A3R 0.474227 0.868421
130 PAJ 0.474227 0.846154
131 AMO 0.474227 0.891892
132 A1R 0.474227 0.868421
133 4AD 0.474227 0.88
134 9BG 0.473214 0.881579
135 AOC 0.470588 0.805556
136 A3G 0.470588 0.76
137 1ZZ 0.47 0.825
138 FYA 0.47 0.890411
139 3OD 0.47 0.90411
140 JNT 0.469388 0.90411
141 AHX 0.469388 0.857143
142 DLL 0.469388 0.916667
143 MTA 0.469136 0.756757
144 0WD 0.469027 0.881579
145 DAL AMP 0.46875 0.890411
146 UPA 0.46789 0.868421
147 5X8 0.466667 0.746667
148 DAT 0.466667 0.916667
149 2VA 0.466667 0.76
150 LQJ 0.466019 0.929577
151 TM1 0.465347 0.802469
152 3UK 0.464646 0.90411
153 APU 0.463636 0.905405
154 EP4 0.4625 0.736842
155 DTP 0.462366 0.916667
156 NWW 0.461538 0.742857
157 9SN 0.460784 0.857143
158 LAD 0.46 0.846154
159 WAQ 0.46 0.868421
160 B5V 0.46 0.891892
161 PR8 0.46 0.835443
162 6RE 0.458824 0.74359
163 3DH 0.457831 0.756757
164 M2T 0.45679 0.717949
165 NVA 2AD 0.456522 0.721519
166 ATP A A A 0.456311 0.915493
167 ATP A 0.456311 0.915493
168 TXA 0.455446 0.891892
169 ME8 0.455446 0.825
170 JB6 0.455446 0.868421
171 NB8 0.455446 0.857143
172 GGZ 0.453608 0.833333
173 5AD 0.453333 0.753623
174 ANZ 0.45283 0.831169
175 VRT 0.451613 0.730769
176 G5A 0.451613 0.764706
177 SO8 0.451613 0.75
178 KL2 0.451219 0.873239
179 MYR AMP 0.45098 0.802469
180 PUA 0.449153 0.87013
181 Y3J 0.448718 0.732394
182 AS 0.448276 0.866667
183 IMO 0.448276 0.914286
184 ACK 0.447059 0.898551
185 103 0.447059 0.847222
186 QQY 0.447059 0.849315
187 OMR 0.445455 0.814815
188 NDP DTT 0.444444 0.783133
189 A3S 0.444444 0.77027
190 6MZ 0.443182 0.915493
191 3AD 0.443038 0.814286
192 B5Y 0.442308 0.88
193 FA5 0.442308 0.891892
194 B5M 0.442308 0.88
195 AFH 0.439252 0.846154
196 TSB 0.438776 0.783133
197 XAH 0.438095 0.825
198 A5A 0.4375 0.792683
199 DSH 0.436782 0.708861
200 NAX 0.436364 0.835443
201 NAI 0.436364 0.868421
202 QQX 0.435294 0.837838
203 H1Q 0.434783 0.888889
204 A3T 0.434783 0.780822
205 4UV 0.433962 0.88
206 SSA 0.43299 0.764706
207 J7C 0.431818 0.753247
208 DDS 0.431579 0.888889
209 LAQ 0.431193 0.825
210 ZAS 0.430233 0.75
211 G3A 0.429907 0.881579
212 AP0 0.428571 0.857143
213 CC5 0.428571 0.8
214 52H 0.428571 0.764706
215 DCA 0.428571 0.788235
216 VMS 0.428571 0.77381
217 54H 0.428571 0.77381
218 ETB 0.428571 0.797619
219 48N 0.427273 0.857143
220 DZ4 0.427083 0.891892
221 S4M 0.426966 0.651163
222 8BR 0.426966 0.891892
223 G5P 0.425926 0.881579
224 7MD 0.425926 0.825
225 GA7 0.425926 0.866667
226 4UU 0.425926 0.88
227 ARG AMP 0.425926 0.814815
228 3D1 0.425 0.756757
229 3L1 0.425 0.756757
230 53H 0.424242 0.764706
231 8X1 0.424242 0.738636
232 5CA 0.424242 0.764706
233 6V0 0.423423 0.857143
234 TXD 0.423423 0.868421
235 4UW 0.423423 0.846154
236 UP5 0.423423 0.88
237 PAX 0.422764 0.8375
238 MAO 0.422222 0.743902
239 71V 0.422222 0.868421
240 GTA 0.422018 0.848101
241 TAD 0.422018 0.846154
242 DQV 0.422018 0.916667
243 0T1 0.421488 0.788235
244 COA 0.421488 0.788235
245 SAH 0.421053 0.727273
246 AMP DBH 0.420561 0.853333
247 NEC 0.420455 0.72973
248 TYM 0.419643 0.891892
249 ALF ADP 3PG 0.419643 0.822785
250 TXE 0.419643 0.868421
251 SFG 0.419355 0.733333
252 NDO 0.418033 0.90411
253 P5A 0.417476 0.730337
254 139 0.417391 0.835443
255 4TC 0.415929 0.857143
256 LSS 0.415842 0.747126
257 NSS 0.415842 0.764706
258 DSZ 0.415842 0.764706
259 AAM 0.41573 0.956522
260 A3N 0.41573 0.746667
261 WMP 0.415254 0.876712
262 YLP 0.414414 0.804878
263 LPA AMP 0.414414 0.802469
264 ZZB 0.413793 0.802469
265 A7D 0.413043 0.76
266 C2R 0.411765 0.863014
267 AMZ 0.411765 0.875
268 NVA LMS 0.411765 0.738636
269 CAO 0.41129 0.761364
270 30N 0.41129 0.72043
271 COS 0.41129 0.770115
272 AMX 0.41129 0.797619
273 B1U 0.411215 0.722222
274 GJV 0.411111 0.734177
275 DND 0.410714 0.891892
276 128 0.410714 0.783133
277 SA8 0.410526 0.691358
278 A5D 0.410526 0.77027
279 PGS 0.408602 0.844156
280 2SA 0.408163 0.891892
281 CMX 0.408 0.788235
282 SCO 0.408 0.788235
283 NWQ 0.406977 0.722222
284 CA6 0.40625 0.697917
285 6C6 0.40625 0.866667
286 SAI 0.40625 0.717949
287 12D 0.405405 0.792683
288 AHZ 0.405405 0.802469
289 ADJ 0.405172 0.814815
290 FCX 0.404762 0.761364
291 ACO 0.404762 0.761364
292 FAM 0.404762 0.770115
293 N5O 0.404494 0.746667
294 S7M 0.40404 0.674699
295 GSU 0.403846 0.764706
296 KAA 0.403846 0.738636
297 7MC 0.403509 0.804878
298 L3W 0.403509 0.891892
299 YLB 0.403509 0.804878
300 YLC 0.403509 0.825
301 NIA 0.402299 0.807692
302 2GP 0.402174 0.891892
303 6IA 0.402062 0.822785
304 HAX 0.401575 0.770115
305 9K8 0.4 0.7
306 A4P 0.4 0.807229
307 80F 0.4 0.804878
Ligand no: 2; Ligand: FAD; Similar ligands found: 147
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 UBG 0.845588 0.987654
6 6FA 0.794118 0.987654
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 JNT 0.598425 0.876543
12 FAJ 0.57485 0.97561
13 62F 0.572327 0.939024
14 F2N 0.566265 0.886364
15 FMN 0.543307 0.876543
16 FA9 0.526316 0.939759
17 6YU 0.516304 0.860215
18 CNV FAD 0.511905 0.908046
19 P6G FDA 0.511628 0.908046
20 FAD NBT 0.508876 0.83871
21 A2D 0.504065 0.875
22 DAL FAD PER 0.491429 0.836957
23 P5F 0.491329 0.941176
24 FAD CNX 0.488506 0.8125
25 APR 0.488372 0.851852
26 AR6 0.488372 0.851852
27 FAD T2C 0.485876 0.819149
28 AGS 0.484615 0.811765
29 M33 0.484375 0.864198
30 BA3 0.484127 0.875
31 ATP 0.48062 0.851852
32 HEJ 0.48062 0.851852
33 B4P 0.480315 0.875
34 ADP 0.480315 0.851852
35 AP5 0.480315 0.875
36 ANP 0.477273 0.831325
37 5FA 0.476923 0.851852
38 AQP 0.476923 0.851852
39 48N 0.469388 0.902439
40 OAD 0.467626 0.876543
41 9X8 0.467626 0.833333
42 FAD NBA 0.467033 0.793814
43 GTA 0.465753 0.892857
44 AT4 0.465116 0.821429
45 AN2 0.465116 0.841463
46 HQG 0.463235 0.841463
47 AD9 0.462121 0.831325
48 3OD 0.460993 0.876543
49 RBF 0.460938 0.790123
50 FB0 0.460606 0.835165
51 139 0.460526 0.858824
52 AP0 0.46 0.835294
53 A22 0.459854 0.864198
54 ACP 0.458015 0.853659
55 8QN 0.456522 0.864198
56 PRX 0.454545 0.831325
57 A3R 0.453237 0.86747
58 A1R 0.453237 0.86747
59 G3A 0.452055 0.902439
60 T5A 0.45098 0.872093
61 G5P 0.44898 0.902439
62 ATF 0.448529 0.821429
63 50T 0.44697 0.819277
64 OZV 0.446043 0.851852
65 6YZ 0.445255 0.853659
66 ACQ 0.444444 0.853659
67 ADQ 0.442857 0.853659
68 PAJ 0.442857 0.847059
69 KMQ 0.441379 0.843373
70 8LE 0.441176 0.855422
71 5AL 0.441176 0.864198
72 ADX 0.439394 0.775281
73 CA0 0.439394 0.853659
74 8LQ 0.438849 0.865854
75 QA7 0.438849 0.855422
76 A4P 0.437909 0.831461
77 25L 0.4375 0.864198
78 P33 FDA 0.436464 0.817204
79 KG4 0.43609 0.853659
80 5SV 0.435714 0.793103
81 8LH 0.434783 0.843373
82 OMR 0.434211 0.818182
83 TXE 0.434211 0.890244
84 45A 0.434109 0.829268
85 ABM 0.434109 0.829268
86 AMP 0.433071 0.82716
87 A 0.433071 0.82716
88 4AD 0.432624 0.855422
89 ADJ 0.432258 0.818182
90 B5M 0.431507 0.878049
91 B5Y 0.431507 0.878049
92 BIS 0.430556 0.802326
93 DJC FAD 0.43 0.827957
94 SRA 0.429688 0.788235
95 AFH 0.42953 0.825581
96 DND 0.427632 0.865854
97 TXD 0.427632 0.890244
98 UP5 0.427632 0.878049
99 6V0 0.427632 0.857143
100 DQV 0.426667 0.8875
101 SRP 0.42446 0.843373
102 PR8 0.423611 0.837209
103 TAT 0.423358 0.821429
104 T99 0.423358 0.821429
105 AMO 0.422535 0.865854
106 PTJ 0.42069 0.835294
107 TXA 0.42069 0.865854
108 FYA 0.42069 0.864198
109 CNA 0.420382 0.865854
110 AHX 0.41958 0.835294
111 00A 0.41958 0.823529
112 AMP MG 0.418605 0.814815
113 MAP 0.41844 0.811765
114 NAI 0.418301 0.845238
115 AU1 0.41791 0.831325
116 A12 0.416667 0.843373
117 AP2 0.416667 0.843373
118 9ZD 0.415493 0.845238
119 25A 0.415493 0.851852
120 9ZA 0.415493 0.845238
121 COD 0.415094 0.842697
122 4TC 0.412903 0.879518
123 APC 0.411765 0.843373
124 ME8 0.410959 0.806818
125 1ZZ 0.410959 0.806818
126 NB8 0.410959 0.835294
127 ADP BEF 0.410448 0.82716
128 ADP MG 0.410448 0.82716
129 DJ0 FAD 0.41 0.865169
130 4UW 0.409091 0.825581
131 NAX 0.409091 0.837209
132 F2R 0.408805 0.850575
133 ADV 0.408759 0.843373
134 RBY 0.408759 0.843373
135 VO4 ADP 0.407143 0.809524
136 P1H 0.405882 0.818182
137 BEF ADP 0.405797 0.807229
138 OOB 0.405594 0.864198
139 LAD 0.40411 0.825581
140 UPA 0.403846 0.86747
141 4UU 0.401316 0.833333
142 GA7 0.401316 0.865854
143 A3D 0.401235 0.876543
144 80F 0.401235 0.808989
145 DLL 0.4 0.864198
146 XAH 0.4 0.806818
147 V2G 0.4 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: A2P; Similar ligands found: 6
No: Ligand Similarity coefficient
1 IMP 0.8821
2 5GP 0.8752
3 G 0.8718
4 FMP 0.8702
5 XMP 0.8664
6 6CG 0.8597
Ligand no: 2; Ligand: FAD; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FDA T2C 0.8610
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FND; Ligand: A2P; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 1fnd.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4DQL NAP 28.0255
2 4DQL NAP 28.0255
3 1TLL FAD 32.4841
4 1TLL FAD 32.4841
5 2QTZ FAD 32.8025
6 5FA6 NAP 35.6688
7 5FA6 FMN 35.6688
8 5FA6 FAD 35.6688
Pocket No.: 2; Query (leader) PDB : 1FND; Ligand: FAD; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 1fnd.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4DQL NAP 28.0255
2 4DQL NAP 28.0255
3 1TLL FAD 32.4841
4 1TLL FAD 32.4841
5 2QTZ FAD 32.8025
6 5FA6 NAP 35.6688
7 5FA6 FMN 35.6688
8 5FA6 FAD 35.6688
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