Receptor
PDB id Resolution Class Description Source Keywords
1A8P 2 Å EC: 1.-.-.- FERREDOXIN REDUCTASE FROM AZOTOBACTER VINELANDII AZOTOBACTER VINELANDII OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF NADPH:FERREDOXIN REDUCTASE FROM AZOTOBACTER VINELANDII. PROTEIN SCI. V. 7 2541 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:259;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1A8P 2 Å EC: 1.-.-.- FERREDOXIN REDUCTASE FROM AZOTOBACTER VINELANDII AZOTOBACTER VINELANDII OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF NADPH:FERREDOXIN REDUCTASE FROM AZOTOBACTER VINELANDII. PROTEIN SCI. V. 7 2541 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 1A8P - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2QDX - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3CRZ Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4K1X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2VNK Kd = 222 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 2BGJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2VNJ Kd = 222 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2VNH Kd = 222 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 2VNI Kd = 204 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2BGI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 4B4D - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 1A8P - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 2QDX - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3CRZ Kd = 24 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4K1X - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 2VNK Kd = 222 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 2BGJ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 2VNJ Kd = 222 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2VNH Kd = 222 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 2VNI Kd = 204 uM A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
9 2BGI - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 1FDR - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 2XNJ Kd = 1.1 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 4B4D - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 1A8P - 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 : 1A8P; Ligand: FAD; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 1a8p.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OKL BB2 0.00869 0.4013 2.16216
2 1EP2 FAD 0.00001681 0.48345 4.26357
3 4Q3F TLA 0.01339 0.42313 4.2735
4 1KZL CRM 0.0004755 0.41471 4.80769
5 5GXU FAD 0.000003512 0.55463 5.03876
6 1XL8 152 0.02727 0.40265 5.03876
7 3A3B RBF 0.001817 0.45495 5.26316
8 3A3B FMN 0.002268 0.45016 5.26316
9 2WBV SIA 0.01137 0.41913 5.29101
10 1DDG FAD 0.000006558 0.51757 5.42636
11 3R4S SLB 0.0263 0.40523 5.42636
12 2JHK NAG 0.01623 0.40275 5.50459
13 4MUV PCG 0.008085 0.40625 5.6338
14 2QTZ NAP 0.000005508 0.55859 5.81395
15 2QTZ FAD 0.0000006878 0.55444 5.81395
16 5JBE MAL 0.005552 0.44758 6.20155
17 4RM0 FUC NAG GAL 0.01288 0.42082 6.20155
18 4RM0 FUC NDG GAL 0.01746 0.41496 6.20155
19 5LFV SIA GAL NAG 0.03416 0.40229 6.58915
20 1EJE FMN 0.00407 0.41221 7.8125
21 3UEC ALA ARG TPO LYS 0.02089 0.41351 8.21918
22 4YHB FAD 0.00003745 0.50574 8.52713
23 3FJO FAD 0.000001705 0.53752 8.91473
24 3QFS NAP 0.000005982 0.42125 8.91473
25 3QFS FAD 0.000005982 0.42125 8.91473
26 2NZ5 226 0.00548 0.40564 9.30233
27 4ONT SIA GAL BGC 0.02588 0.40139 9.30233
28 1VHZ APR 0.02337 0.40746 9.59596
29 1N13 AG2 0.01759 0.41151 12.3894
30 2QQC AG2 0.02373 0.40439 12.5
31 1F20 FAD 0.00000004661 0.61767 14.7287
32 1TLL FAD 0.00000006822 0.61068 14.7287
33 3OCP CMP 0.01783 0.40145 16.5468
34 2PIA FMN 0.000002227 0.54667 16.6667
35 2CND FAD 0.000002467 0.54479 18.6047
36 1QX4 FAD 0.00006555 0.50861 18.6047
37 4U9U FAD 0.0000005593 0.56135 19.3798
38 4G1V FAD 0.0000003576 0.59816 19.7674
39 1FND A2P 0.000001501 0.58234 19.7674
40 1FND FAD 0.000001501 0.58234 19.7674
41 1SM4 FAD 0.0000001214 0.62396 20.155
42 3JQQ FAD 0.0000004256 0.61555 20.155
43 3JQQ A2P 0.000000274 0.61555 20.155
44 3W2E FAD 0.000006009 0.5644 20.155
45 3W2E NAD 0.000006009 0.5644 20.155
46 1GAW FAD 0.00000006988 0.5753 20.9302
47 5VW2 NAP 0.000007441 0.40867 22.093
48 5VW2 FDA 0.000007441 0.40867 22.093
49 5H5J FAD 0.000001112 0.55256 22.4806
50 1EWY FAD 0.0000002588 0.61758 22.8682
51 2BSA FAD 0.000006912 0.573 22.8682
52 2BSA NAP 0.000007307 0.573 22.8682
53 4DQL FAD 0.000003407 0.54875 22.8682
54 4DQL NAP 0.00001198 0.54785 22.8682
55 2EIX FAD 0.00001518 0.46118 24.6914
56 1QFY NAP 0.0000008788 0.59627 25
57 1QFY FAD 0.0000008788 0.59627 25
58 3VO1 FAD 0.0000002008 0.6141 25.5814
59 4WQM FAD 0.000000005402 0.66687 25.969
60 3OZV FAD 0.000001895 0.59167 25.969
61 3OZV ECN 0.00002837 0.54197 25.969
62 3MHP FAD 0.0000002862 0.57698 26.0135
63 2RC5 FAD 0.000004155 0.53522 35.2713
64 1KRH FAD 0.0000000004695 0.7021 40.6977
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