Receptor
PDB id Resolution Class Description Source Keywords
1SM4 2.5 Å EC: 1.18.1.2 CRYSTAL STRUCTURE ANALYSIS OF THE FERREDOXIN-NADP+ REDUCTASE FROM PAPRIKA CAPSICUM ANNUUM OXIDOREDUCTASE ROSSMANN FOLD
Ref.: CRYSTAL STRUCTURE OF PAPRIKA FERREDOXIN-NADP+ REDUCTASE. IMPLICATIONS FOR THE ELECTRON TRANSFER PATHWAY. J.BIOL.CHEM. V. 276 9253 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:364;
B:1364;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
PO4 A:363;
B:1363;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SM4 2.5 Å EC: 1.18.1.2 CRYSTAL STRUCTURE ANALYSIS OF THE FERREDOXIN-NADP+ REDUCTASE FROM PAPRIKA CAPSICUM ANNUUM OXIDOREDUCTASE ROSSMANN FOLD
Ref.: CRYSTAL STRUCTURE OF PAPRIKA FERREDOXIN-NADP+ REDUCTASE. IMPLICATIONS FOR THE ELECTRON TRANSFER PATHWAY. J.BIOL.CHEM. V. 276 9253 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 1SM4 - 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 : 1SM4; Ligand: FAD; Similar sites found: 67
This union binding pocket(no: 1) in the query (biounit: 1sm4.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5E6O TRP GLU GLU LEU 0.007076 0.41968 None
2 4F07 FAD 0.007171 0.40861 1.57895
3 1VHZ APR 0.01746 0.408 2.0202
4 1KQR MNA 0.003903 0.42338 2.23464
5 4WCX MET 0.01116 0.41236 2.36486
6 3BY9 SIN 0.01487 0.4173 2.69231
7 1UXG NAD 0.009786 0.42497 2.7027
8 4DS0 A2G GAL NAG FUC 0.007467 0.42358 3.06748
9 2VOH CIT 0.01974 0.42551 3.18471
10 1DKU AP2 0.005112 0.42249 3.37838
11 2AWN ADP 0.0271 0.40684 4.05405
12 3I7V B4P 0.006793 0.43307 4.47761
13 3K87 FAD 0.02293 0.40073 4.86486
14 1EJE FMN 0.003113 0.4052 5.20833
15 2OG2 MLI 0.02296 0.41813 5.74324
16 3ZOD HQE 0.0164 0.40146 5.75916
17 5UDS ATP 0.0112 0.40559 6.41892
18 5O0X FAD 0.000002177 0.58236 6.52921
19 1KZL CRM 0.0007699 0.42719 6.73077
20 4YHB FAD 0.0000139 0.54247 6.95971
21 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.01551 0.41426 7
22 4ME6 ADP 0.01864 0.40525 7.09459
23 3B9Q MLI 0.01026 0.41617 8.10811
24 4WQM FAD 0.000000001147 0.72542 8.44595
25 1T9M FMN 0.003802 0.40752 8.8785
26 4ONT SIA GAL BGC 0.009894 0.41956 9.30233
27 3UEC ALA ARG TPO LYS 0.01386 0.41585 10.1351
28 1XVB BHL BHL 0.02138 0.40842 10.5882
29 4HMT NNV 0.005426 0.42392 10.8108
30 4HMT FMN 0.005042 0.42392 10.8108
31 2QQC AG2 0.00473 0.43586 11.3208
32 1N13 AG2 0.01074 0.4173 11.5385
33 2PIA FMN 0.000001722 0.57199 12.5
34 3OZV FAD 0.00000006323 0.68466 13.1757
35 3OZV ECN 0.0000002615 0.66009 13.1757
36 3QDY CBS 0.01094 0.42469 14.6853
37 3QDW NDG 0.01155 0.42269 14.6853
38 3QDU CBS CBS 0.01821 0.41024 14.6853
39 1QX4 FAD 0.000002071 0.59642 17.8832
40 1EP2 FAD 0.00003984 0.4536 18.3908
41 4HMX WUB 0.007617 0.40557 19.0698
42 1A8P FAD 0.0000001214 0.62396 20.155
43 3CRZ FAD 0.00000001584 0.59489 20.6226
44 3CRZ NAP 0.00000008263 0.45612 20.6226
45 3A3B FMN 0.001223 0.45698 20.9459
46 3A3B RBF 0.001871 0.44796 20.9459
47 2EIX FAD 0.0000007095 0.6068 21.9595
48 1KRH FAD 0.00000000305 0.69614 23.9865
49 4G1V FAD 0.00000002652 0.67347 24.6622
50 2CND FAD 0.0000002178 0.56317 25.9259
51 3W2E NAD 0.0000001268 0.66506 29.5203
52 3W2E FAD 0.0000001268 0.66506 29.5203
53 4U9U FAD 0.0000000008649 0.63742 31.6726
54 1TLL FAD 0.00000000001404 0.80157 31.7568
55 1F20 FAD 0.00000000008733 0.76576 31.7568
56 4DQL FAD 0.0000000001059 0.7762 34.4595
57 4DQL NAP 0.0000000005468 0.7762 34.4595
58 5GXU FAD 0.00000000008977 0.78885 35.473
59 2QTZ NAP 0.00000001744 0.69761 35.473
60 2QTZ FAD 0.000000001937 0.69761 35.473
61 3QFS NAP 0.000000002457 0.74461 37.1622
62 3QFS FAD 0.000000002457 0.74461 37.1622
63 5FA6 NAP 0.00000001066 0.75681 37.5
64 5FA6 FMN 0.00000001017 0.75681 37.5
65 5FA6 FAD 0.00000001017 0.75681 37.5
66 3FJO FAD 0.0000000009057 0.71233 37.5
67 1DDG FAD 0.0000000003851 0.65067 39.8649
Pocket No.: 2; Query (leader) PDB : 1SM4; Ligand: FAD; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 1sm4.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BC5 5FX 0.006441 0.41858 2.02703
2 2R5N RP5 0.02255 0.40326 3.71622
3 2R5N TPP 0.0239 0.40097 3.71622
4 2R5N R5P 0.0239 0.40097 3.71622
5 5IXJ THR 0.02562 0.40456 4.05405
6 4Z3E GAL NGA GLA BGC GAL 0.02388 0.40145 5.55556
7 3FIU POP 0.02132 0.40518 6.82731
8 1Q19 APC 0.007118 0.41054 12.5
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