-->
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 PAPRIKA CAPSICUM ANNUUM OXIDOREDUCTASE ROSSMANN FOLD
Ref.: CRYSTAL STRUCTURE OF PAPRIKA FERREDOXIN-NADP+ REDUC 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 PAPRIKA CAPSICUM ANNUUM OXIDOREDUCTASE ROSSMANN FOLD
Ref.: CRYSTAL STRUCTURE OF PAPRIKA FERREDOXIN-NADP+ REDUC 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 25 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 17 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 9 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: 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 : 1SM4; Ligand: FAD; Similar sites found with APoc: 116
This union binding pocket(no: 1) in the query (biounit: 1sm4.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5E6O TRP GLU GLU LEU None
2 4F07 FAD 1.57895
3 1VHZ APR 2.0202
4 1XX6 ADP 2.09424
5 1KQR MNA 2.23464
6 4WCX MET 2.36486
7 4G6I RS3 2.38095
8 5D63 FUC GAL GLA 2.38908
9 2P3I MNA 2.48447
10 3BY9 SIN 2.69231
11 1UXG NAD 2.7027
12 1UXG FUM 2.7027
13 6EK3 OUL 2.71493
14 4MSG 2C6 2.76498
15 4V36 LYN 3.04054
16 4DS0 A2G GAL NAG FUC 3.06748
17 2VOH CIT 3.18471
18 1G79 FMN 3.21101
19 1G79 PLP 3.21101
20 1DKU AP2 3.37838
21 1NE7 16G 3.46021
22 3CB0 FMN 3.46821
23 1JGT APC 4.05405
24 1JGT CMA 4.05405
25 2AWN ADP 4.05405
26 1WLJ U5P 4.2328
27 3F5A SIA GAL NAG 4.47154
28 3I7V B4P 4.47761
29 4LY9 1YY 4.72973
30 3K87 FAD 4.86486
31 1FLM FMN 4.91803
32 1RV0 NDG 5
33 5VKM GAL SIA 5.40541
34 1USF FMN 5.61798
35 1USF NAP 5.61798
36 2OG2 MLI 5.74324
37 3ZOD FMN 5.75916
38 3ZOD HQE 5.75916
39 4QVB F42 6.12245
40 1IG0 VIB 6.41892
41 5WHT SIA GAL GLC 6.52174
42 5WHT SIA GAL 6.52174
43 5WHT SIA 6.52174
44 5O0X FAD 6.52921
45 1KZL CRM 6.73077
46 3FIU POP 6.82731
47 4YHB FAD 6.95971
48 1R1Q ACE ARG GLU PTR VAL ASN VAL 7
49 2CHT TSA 7.08661
50 2AJH MET 7.14286
51 4WOH 4NP 7.22892
52 4RHS SIA SIA GAL 7.37705
53 3B9Q MLI 8.10811
54 4WQM FAD 8.44595
55 1T9M FMN 8.8785
56 5JCA FAD 9.12162
57 4ONT SIA GAL BGC 9.30233
58 5EXE 5SR 9.7973
59 3UEC ALA ARG TPO LYS 10.1351
60 1PVC ILE SER GLU VAL 10.2941
61 4ZDM GLY 10.3448
62 1XVB BHL BHL 10.5882
63 4HMT FMN 10.8108
64 4HMT NNV 10.8108
65 2O3Z AI7 11.0701
66 4YRY NAD 11.1486
67 4YRY FAD 11.1486
68 2QQC AG2 11.3208
69 2QQD AG2 11.3208
70 1N13 AG2 11.5385
71 1MT1 AG2 11.5385
72 2PIA FMN 12.5
73 3OZV ECN 13.1757
74 5YLY FAD 13.1757
75 3OZV FAD 13.1757
76 4LO6 SIA GAL 13.6842
77 3QDV NDG 14.6853
78 3QDX CBS 14.6853
79 3QDY CBS 14.6853
80 3QDW NDG 14.6853
81 3QDU CBS CBS 14.6853
82 1FKB RAP 15.8879
83 6GEH FAD 16.0156
84 4Z24 FAD 16.5541
85 1QX4 FAD 17.8832
86 1EP2 FAD 18.3908
87 4HMX WUB 19.0698
88 4HMX FMN 19.0698
89 1A8P FAD 20.155
90 2IDO TMP 20.4819
91 3CRZ NAP 20.6226
92 3CRZ FAD 20.6226
93 3A3B RBF 20.9459
94 3A3B FMN 20.9459
95 2EIX FAD 21.9595
96 1KRH FAD 23.9865
97 4G1V FAD 24.6622
98 2CND FAD 25.9259
99 3W2E FAD 29.5203
100 3W2E NAD 29.5203
101 5OGX FAD 29.7297
102 4U9U FAD 31.6726
103 1F20 FAD 31.7568
104 1TLL FAD 31.7568
105 4DQL FAD 34.4595
106 4DQL NAP 34.4595
107 5GXU FAD 35.473
108 2QTZ FAD 35.473
109 2QTZ NAP 35.473
110 3QFS FAD 37.1622
111 3QFS NAP 37.1622
112 5FA6 FAD 37.5
113 5FA6 NAP 37.5
114 5FA6 FMN 37.5
115 3FJO FAD 37.5
116 1DDG FAD 39.8649
Pocket No.: 2; Query (leader) PDB : 1SM4; Ligand: FAD; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 1sm4.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4BC5 5FX 2.02703
2 4KVL PLM 3.04054
3 2J5V PCA 3.71622
4 2R5N R5P 3.71622
5 2R5N RP5 3.71622
6 2R5N TPP 3.71622
7 4Z3E GAL NGA GLA BGC GAL 5.55556
8 3E4O SIN 5.74324
9 1WK8 VMS 6.70103
10 1Q19 APC 12.5
APoc FAQ
Feedback