Receptor
PDB id Resolution Class Description Source Keywords
2CND 2.5 Å EC: 1.6.6.1 STRUCTURAL STUDIES ON CORN NITRATE REDUCTASE: REFINED STRUCTURE OF THE CYTOCHROME B REDUCTASE FRAGMENT AT 2.5 A NGSTROMS, ITS ADP COMPLEX AND AN ACTIVE SITE MUTANT AND MO DELING OF THE CYTOCHROME B DOMAIN ZEA MAYS NITRATE ASSIMILATING ENZYME OXIDOREDUCTASE NITROGENOUS ACCEPTOR
Ref.: STRUCTURAL STUDIES ON CORN NITRATE REDUCTASE: REFINED STRUCTURE OF THE CYTOCHROME B REDUCTASE FRAGMENT AT 2.5 A, ITS ADP COMPLEX AND AN ACTIVE-SITE MUTANT AND MODELING OF THE CYTOCHROME B DOMAIN. J.MOL.BIOL. V. 248 931 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:271;
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
2CND 2.5 Å EC: 1.6.6.1 STRUCTURAL STUDIES ON CORN NITRATE REDUCTASE: REFINED STRUCTURE OF THE CYTOCHROME B REDUCTASE FRAGMENT AT 2.5 A NGSTROMS, ITS ADP COMPLEX AND AN ACTIVE SITE MUTANT AND MO DELING OF THE CYTOCHROME B DOMAIN ZEA MAYS NITRATE ASSIMILATING ENZYME OXIDOREDUCTASE NITROGENOUS ACCEPTOR
Ref.: STRUCTURAL STUDIES ON CORN NITRATE REDUCTASE: REFINED STRUCTURE OF THE CYTOCHROME B REDUCTASE FRAGMENT AT 2.5 A, ITS ADP COMPLEX AND AN ACTIVE-SITE MUTANT AND MODELING OF THE CYTOCHROME B DOMAIN. J.MOL.BIOL. V. 248 931 1995
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CND - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CND - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CND - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3W5H - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 5GV8 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 3W2F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 3W2I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 5GV7 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1UMK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 3W2H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1NDH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 3W2G - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 3W2E - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 2EIX - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 1QX4 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 1IB0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 1I7P - 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 : 2CND; Ligand: FAD; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 2cnd.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1F20 FAD 0.0000008356 0.56467 2.59259
2 1TLL FAD 0.0000009901 0.56156 2.59259
3 3B9Q MLI 0.02878 0.4079 3.33333
4 4F07 FAD 0.003778 0.41009 4.73684
5 4A91 GLU 0.03188 0.42049 7.40741
6 1DDG FAD 0.00002599 0.50395 8.14815
7 5O0X FAD 0.00007298 0.45591 8.51852
8 2QTZ FAD 0.0000005163 0.55612 9.62963
9 2QTZ NAP 0.000006248 0.55612 9.62963
10 3R4S SLB 0.01403 0.42647 10
11 5GXU FAD 0.000002062 0.56477 11.1111
12 4DQL FAD 0.00000308 0.55064 11.8519
13 4DQL NAP 0.0000104 0.55064 11.8519
14 5FA6 FMN 0.00001864 0.57044 15.9259
15 5FA6 FAD 0.00001864 0.57044 15.9259
16 5FA6 NAP 0.00001934 0.57044 15.9259
17 3QFS FAD 0.000005331 0.56388 15.9259
18 3QFS NAP 0.000005331 0.56388 15.9259
19 3FJO FAD 0.0000006765 0.55231 15.9259
20 1EP2 FAD 0.0005254 0.4523 16.8582
21 4YHB FAD 0.0003077 0.46598 17.4074
22 1A8P FAD 0.000002467 0.54479 18.6047
23 3OZV FAD 0.000003713 0.57815 18.8889
24 3OZV ECN 0.000009007 0.56528 18.8889
25 4B4D FAD 0.0000008626 0.55214 19.8473
26 1FND FAD 0.000001318 0.58487 21.1111
27 1FND A2P 0.000001318 0.58487 21.1111
28 2RC5 FAD 0.000002076 0.54796 21.4815
29 1QFY NAP 0.000001492 0.58586 22.0779
30 1QFY FAD 0.000001492 0.58586 22.0779
31 5VW2 FDA 0.00001021 0.55519 22.963
32 5VW2 NAP 0.00001021 0.55519 22.963
33 3MHP FAD 0.0000007907 0.55795 22.973
34 2BSA NAP 0.000009296 0.56808 23.3333
35 2BSA FAD 0.000008799 0.56808 23.3333
36 5H5J FAD 0.0000009849 0.55455 23.3333
37 1EWY FAD 0.000000763 0.53522 23.3333
38 1GAW FAD 0.0000001084 0.5651 23.7037
39 4G1V FAD 0.0000008405 0.58188 24.4444
40 2VNI FAD 0.000005355 0.56228 25.1852
41 2VNI A2P 0.000005355 0.56228 25.1852
42 3VO1 FAD 0.0000004338 0.55248 25.1852
43 1SM4 FAD 0.0000002178 0.56317 25.9259
44 1KRH FAD 0.000001657 0.5521 26.6667
45 3JQQ A2P 0.000006596 0.55344 27.4074
46 3JQQ FAD 0.000009711 0.55344 27.4074
47 2PIA FMN 0.00003598 0.49558 28.1481
48 4U9U FAD 0.000000262 0.58888 30.3704
49 2XNJ FAD 0.0000367 0.44737 32.3308
50 3CRZ NAP 0.000003993 0.5665 33.8521
51 3CRZ FAD 0.0000008799 0.5665 33.8521
52 4YRY NAD 0.0002323 0.49824 35.9259
53 4WQM FAD 0.0000005403 0.58083 38.1481
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