Receptor
PDB id Resolution Class Description Source Keywords
1GAW 2.2 Å EC: 1.18.1.2 CRYSTAL STRUCTURE ANALYSIS OF THE FERREDOXIN-NADP+ REDUCTASE FROM MAIZE LEAF ZEA MAYS OXIDOREDUCTASE/ELECTRON TRANSPORT
Ref.: STRUCTURE OF THE ELECTRON TRANSFER COMPLEX BETWEEN FERREDOXIN AND FERREDOXIN-NADP(+) REDUCTASE. NAT.STRUCT.BIOL. V. 8 117 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:320;
B:321;
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
1GAW 2.2 Å EC: 1.18.1.2 CRYSTAL STRUCTURE ANALYSIS OF THE FERREDOXIN-NADP+ REDUCTASE FROM MAIZE LEAF ZEA MAYS OXIDOREDUCTASE/ELECTRON TRANSPORT
Ref.: STRUCTURE OF THE ELECTRON TRANSFER COMPLEX BETWEEN FERREDOXIN AND FERREDOXIN-NADP(+) REDUCTASE. NAT.STRUCT.BIOL. V. 8 117 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1GAW - 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 8 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
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 : 1GAW; Ligand: FAD; Similar sites found: 71
This union binding pocket(no: 1) in the query (biounit: 1gaw.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5E6O TRP GLU GLU LEU 0.007249 0.417 None
2 4WCX MET 0.005234 0.43473 1.91083
3 4ME6 ADP 0.01967 0.40192 2.2293
4 3BY9 SIN 0.02366 0.40419 2.69231
5 4MSG 2C6 0.02308 0.40605 2.76498
6 4HMX FMN 0.008218 0.40171 2.7907
7 1XVB BHL BHL 0.01913 0.40949 2.86624
8 3I7V B4P 0.006173 0.45623 2.98507
9 4BC5 5FX 0.006015 0.40757 3.18471
10 1NE7 16G 0.003598 0.43707 3.46021
11 1EP2 FAD 0.00002589 0.45447 3.83142
12 3CB0 FMN 0.005315 0.40501 4.04624
13 4DS0 A2G GAL NAG FUC 0.006215 0.42207 4.29448
14 3F5A SIA GAL NAG 0.02189 0.41194 4.47154
15 5HES 032 0.01374 0.40267 4.56026
16 5LYH 7B8 0.01032 0.41975 4.66321
17 1IG0 VIB 0.01599 0.40463 5.09554
18 5UDS ATP 0.01069 0.40444 5.24476
19 2D37 NAD 0.01991 0.40217 5.68182
20 2D37 FMN 0.01869 0.40217 5.68182
21 1EJE FMN 0.002038 0.40648 5.72917
22 3ZOD HQE 0.01432 0.40772 5.75916
23 1KQR MNA 0.003183 0.42506 6.14525
24 5O0X FAD 0.000001744 0.55007 6.52921
25 4YHB FAD 0.00001246 0.55136 7.32601
26 1VHZ APR 0.02023 0.40219 7.57576
27 4WQM FAD 0.00000000075 0.74499 8.28025
28 1KZL CRM 0.0008883 0.45564 8.65385
29 1T9M FMN 0.002709 0.40761 8.8785
30 1WLJ U5P 0.01104 0.40994 10.0529
31 3UEC ALA ARG TPO LYS 0.01125 0.41953 10.274
32 3QDV NDG 0.009096 0.42732 11.1888
33 3QDY CBS 0.01029 0.42393 11.1888
34 3QDW NDG 0.0103 0.42348 11.1888
35 2O3Z AI7 0.02781 0.40204 11.4391
36 3OZV FAD 0.00000005134 0.6983 12.4204
37 3OZV ECN 0.0000001645 0.67874 12.4204
38 3K87 FAD 0.0216 0.40527 12.4324
39 2PIA FMN 0.00000174 0.57938 12.7389
40 4XYM COA 0.03799 0.40185 13.913
41 4G1V FAD 0.00000002598 0.68338 17.5159
42 4ONT SIA GAL BGC 0.01212 0.41249 18.6047
43 1KRH FAD 0.000000002088 0.63012 19.1083
44 2QQC AG2 0.004183 0.4364 20.7547
45 1A8P FAD 0.00000006988 0.5753 20.9302
46 1N13 AG2 0.003529 0.44025 21.1538
47 3CRZ FAD 0.000000007821 0.59586 21.4008
48 3CRZ NAP 0.00000004098 0.45674 21.4008
49 2CND FAD 0.0000001084 0.5651 23.7037
50 4RHS SIA SIA GAL 0.00596 0.43045 23.7705
51 2EIX FAD 0.0000004024 0.4793 26.3374
52 1QX4 FAD 0.00000116 0.42971 26.6423
53 3W2E NAD 0.00000005844 0.69058 27.6753
54 3W2E FAD 0.00000005844 0.69058 27.6753
55 4DQL FAD 0.0000000000569 0.62327 28.0255
56 4DQL NAP 0.0000000002922 0.48589 28.0255
57 1TLL FAD 0.000000000007776 0.82634 30.8917
58 1F20 FAD 0.00000000004482 0.68919 30.8917
59 4U9U FAD 0.0000000003651 0.63763 30.9609
60 2QTZ FAD 0.000000001412 0.66831 31.8471
61 2QTZ NAP 0.0000000124 0.47349 31.8471
62 5GXU FAD 0.00000000004003 0.81768 32.8025
63 1DDG FAD 0.0000000001862 0.64853 33.758
64 3A3B FMN 0.001918 0.44509 35.2632
65 3A3B RBF 0.002438 0.44002 35.2632
66 5FA6 NAP 0.000000002415 0.80077 36.3057
67 5FA6 FAD 0.0000000023 0.80077 36.3057
68 5FA6 FMN 0.0000000023 0.80077 36.3057
69 3QFS FAD 0.0000000006569 0.78352 36.3057
70 3FJO FAD 0.0000000001673 0.70511 36.3057
71 3QFS NAP 0.0000000006569 0.48201 36.3057
Pocket No.: 2; Query (leader) PDB : 1GAW; Ligand: FAD; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 1gaw.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ITA AIC 0.009212 0.42806 2.2293
2 2VOH CIT 0.0249 0.41404 2.54777
3 3FIU POP 0.02278 0.40298 2.81124
4 1RL4 BL5 0.009562 0.43666 3.19149
5 4CQK PIO 0.02176 0.40363 10.6383
6 2PL3 ADP 0.01386 0.40535 12.7119
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