Receptor
PDB id Resolution Class Description Source Keywords
1FNC 2 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(...
FDA A:315;
 Valid;
 none;
 submit data
787.566 C27 H35 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: FDA; Similar ligands found: 162
No: Ligand ECFP6 Tc MDL keys Tc
1 FDA 1 1
2 FNK 0.691781 0.965517
3 F2N 0.647436 0.976744
4 FAD 0.641892 0.906977
5 FAS 0.641892 0.906977
6 SFD 0.630872 0.787879
7 6FA 0.61745 0.896552
8 JNT 0.6 0.835294
9 6YU 0.586207 0.903226
10 RFL 0.585987 0.876405
11 FAD NBT 0.584906 0.902174
12 FAY 0.579618 0.895349
13 CNV FAD 0.578616 0.954023
14 FAJ 0.575758 0.886364
15 62F 0.573248 0.895349
16 DAL FAD PER 0.573171 0.922222
17 FA9 0.554217 0.918605
18 FAD CNX 0.551515 0.873684
19 FAD T2C 0.547619 0.902174
20 P5F 0.545455 0.920455
21 UBG 0.540373 0.918605
22 FNR 0.532258 0.892857
23 FAD NBA 0.526012 0.873684
24 A2D 0.516667 0.833333
25 AR6 0.5 0.811765
26 APR 0.5 0.811765
27 M33 0.496 0.823529
28 BA3 0.495935 0.833333
29 P6G FDA 0.494186 0.827957
30 B4P 0.491935 0.833333
31 AP5 0.491935 0.833333
32 DJC FAD 0.489474 0.912088
33 ANP 0.488372 0.813953
34 AGS 0.484375 0.795455
35 ATP 0.480315 0.833333
36 HEJ 0.480315 0.833333
37 ADP 0.48 0.833333
38 48N 0.479167 0.818182
39 FB0 0.478261 0.819149
40 5FA 0.476562 0.833333
41 AQP 0.476562 0.833333
42 AT4 0.47619 0.804598
43 AN2 0.47619 0.823529
44 GTA 0.475524 0.831461
45 HQG 0.473684 0.823529
46 AD9 0.472868 0.813953
47 3OD 0.471014 0.835294
48 FAE 0.46988 0.896552
49 ATF 0.469697 0.804598
50 AP0 0.469388 0.860465
51 ACP 0.46875 0.835294
52 OAD 0.467153 0.835294
53 9X8 0.467153 0.795455
54 A3R 0.463235 0.827586
55 A1R 0.463235 0.827586
56 PAJ 0.463235 0.808989
57 G3A 0.461538 0.83908
58 T5A 0.46 0.896552
59 A22 0.459259 0.845238
60 8LQ 0.459259 0.825581
61 G5P 0.458333 0.83908
62 6YZ 0.455224 0.835294
63 DQV 0.455172 0.845238
64 ACQ 0.454545 0.835294
65 PRX 0.453846 0.793103
66 5AL 0.451128 0.823529
67 ADX 0.449612 0.741935
68 CA0 0.449612 0.813953
69 QA7 0.448529 0.816092
70 KG4 0.446154 0.813953
71 50T 0.446154 0.802326
72 8QN 0.445255 0.823529
73 45A 0.444444 0.790698
74 8LH 0.444444 0.804598
75 ABM 0.444444 0.790698
76 A 0.443548 0.809524
77 AMP 0.443548 0.809524
78 OMR 0.442953 0.782609
79 TXE 0.442953 0.892857
80 AMO 0.442029 0.825581
81 ADQ 0.442029 0.813953
82 139 0.440789 0.862069
83 ADJ 0.440789 0.822222
84 KMQ 0.440559 0.825581
85 B5M 0.440559 0.837209
86 8LE 0.440298 0.816092
87 PTJ 0.439716 0.818182
88 ME8 0.439716 0.771739
89 BIS 0.439716 0.786517
90 TXA 0.439716 0.825581
91 AFH 0.438356 0.788889
92 A4P 0.437086 0.876405
93 UP5 0.436242 0.880952
94 DND 0.436242 0.825581
95 TXD 0.436242 0.870588
96 6V0 0.436242 0.882353
97 5SV 0.434783 0.758242
98 SRP 0.433824 0.804598
99 4AD 0.431655 0.816092
100 DJ0 FAD 0.430769 0.847826
101 B5Y 0.430556 0.837209
102 P1H 0.430303 0.842697
103 FYA 0.429577 0.823529
104 SRA 0.428571 0.772727
105 AHX 0.428571 0.797753
106 AMP MG 0.428571 0.776471
107 P33 FDA 0.427778 0.821053
108 MAP 0.427536 0.795455
109 AU1 0.427481 0.813953
110 NAI 0.426667 0.870588
111 25L 0.426573 0.845238
112 AP2 0.426357 0.825581
113 A12 0.426357 0.825581
114 OZV 0.42446 0.811765
115 EAD 0.423313 0.862069
116 COD 0.423077 0.806452
117 PR8 0.422535 0.8
118 T99 0.422222 0.804598
119 TAT 0.422222 0.804598
120 APC 0.421053 0.825581
121 4TC 0.421053 0.882353
122 ADP MG 0.419847 0.788235
123 ADP BEF 0.419847 0.788235
124 1ZZ 0.41958 0.771739
125 NB8 0.41958 0.797753
126 GA7 0.418919 0.825581
127 4UU 0.418919 0.837209
128 00A 0.41844 0.786517
129 ADV 0.41791 0.804598
130 RBY 0.41791 0.804598
131 A3D 0.417722 0.835294
132 NAX 0.417219 0.862069
133 ANP MG 0.416058 0.781609
134 VO4 ADP 0.416058 0.793103
135 OOB 0.414286 0.823529
136 25A 0.414286 0.833333
137 LAD 0.412587 0.788889
138 UPA 0.411765 0.870588
139 CNA 0.410256 0.825581
140 80F 0.408805 0.833333
141 V2G 0.408759 0.83908
142 DLL 0.408451 0.823529
143 XAH 0.408163 0.771739
144 4UW 0.407895 0.829545
145 F2R 0.407643 0.793478
146 ATP MG 0.407407 0.788235
147 APC MG 0.407407 0.770115
148 ADP PO3 0.407407 0.788235
149 DAL AMP 0.407143 0.802326
150 3UK 0.405594 0.835294
151 4UV 0.405405 0.837209
152 TYM 0.405229 0.825581
153 NAD 0.405063 0.823529
154 BEF ADP 0.404412 0.770115
155 9ZD 0.404255 0.827586
156 9ZA 0.404255 0.827586
157 9SN 0.40411 0.797753
158 WAQ 0.402778 0.806818
159 B5V 0.402778 0.825581
160 L3W 0.402597 0.869048
161 FA5 0.401361 0.825581
162 YLP 0.401316 0.793478
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: FDA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 FDA T2C 0.8779
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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