Receptor
PDB id Resolution Class Description Source Keywords
1DDG 2.01 Å EC: 1.8.1.2 CRYSTAL STRUCTURE OF SIR-FP60 ESCHERICHIA COLI CYTOCHROME P450 REDUCTASE FNR FLAVOPROTEIN MODULAR PROTEIN OXIDOREDUCTASE
Ref.: FOUR CRYSTAL STRUCTURES OF THE 60 KDA FLAVOPROTEIN MONOMER OF THE SULFITE REDUCTASE INDICATE A DISORDERED FLAVODOXIN-LIKE MODULE. J.MOL.BIOL. V. 299 199 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:600;
B:601;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
SO4 B:602;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DDG 2.01 Å EC: 1.8.1.2 CRYSTAL STRUCTURE OF SIR-FP60 ESCHERICHIA COLI CYTOCHROME P450 REDUCTASE FNR FLAVOPROTEIN MODULAR PROTEIN OXIDOREDUCTASE
Ref.: FOUR CRYSTAL STRUCTURES OF THE 60 KDA FLAVOPROTEIN MONOMER OF THE SULFITE REDUCTASE INDICATE A DISORDERED FLAVODOXIN-LIKE MODULE. J.MOL.BIOL. V. 299 199 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DDG - 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 1DDG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DDG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 4DQL - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 4DQK - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
4 1F20 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1TLL - FMN C17 H21 N4 O9 P 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 : 1DDG; Ligand: FAD; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 1ddg.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YHB FAD 0.0004527 0.45453 2.5641
2 3NOJ PYR 0.01177 0.41052 2.94118
3 5O0X FAD 0.00003476 0.45363 3.78007
4 4U9U FAD 0.0000002017 0.58667 3.91459
5 1EP2 FAD 0.0008079 0.42496 4.21456
6 4WCX MET 0.01579 0.4077 4.27807
7 3QDW NDG 0.01155 0.43081 4.8951
8 2VNI A2P 0.00001559 0.41511 5.14706
9 2VNI FAD 0.00001559 0.41511 5.14706
10 1A8P FAD 0.000006558 0.51757 5.42636
11 3CRZ FAD 0.000001818 0.54687 5.44747
12 3CRZ NAP 0.000008125 0.42695 5.44747
13 3B9Q MLI 0.01213 0.41763 6.29139
14 1QX4 FAD 0.0002203 0.48051 6.56934
15 3A3B FMN 0.003841 0.44063 7.36842
16 3A3B RBF 0.004286 0.43824 7.36842
17 4G1V FAD 0.00000282 0.55275 7.48663
18 2CND FAD 0.00002599 0.50395 8.14815
19 2EIX FAD 0.00008476 0.48918 9.0535
20 4B4D FAD 0.00000195 0.54561 10.687
21 3OZV FAD 0.000006072 0.56249 14.6402
22 3OZV ECN 0.00002232 0.54156 14.6402
23 1KRH FAD 0.0000007959 0.5545 14.7929
24 4WQM FAD 0.0000008056 0.56684 15.0307
25 4YRY NAD 0.0001168 0.5075 17.7536
26 3I7V B4P 0.01739 0.4054 17.9104
27 3W2E FAD 0.00002463 0.53105 18.0812
28 3W2E NAD 0.00002463 0.53105 18.0812
29 2QQC AG2 0.02653 0.40392 20.7547
30 1N13 AG2 0.02392 0.40643 21.1538
31 2PIA FMN 0.00005919 0.47814 23.3645
32 2XNJ FAD 0.0002403 0.42494 29.3233
33 2RC5 FAD 0.00000002054 0.63592 31.2102
34 3JQQ FAD 0.0000003356 0.61341 31.962
35 3JQQ A2P 0.0000003986 0.60144 31.962
36 1GAW FAD 0.0000000001862 0.64853 33.758
37 1QFY FAD 0.00000004715 0.6462 34.7403
38 1QFY NAP 0.00000004715 0.6462 34.7403
39 3VO1 FAD 0.0000000002878 0.74607 35.0318
40 2BSA NAP 0.0000002275 0.63701 35.6436
41 2BSA FAD 0.0000002131 0.63701 35.6436
42 1EWY FAD 0.000000002549 0.71364 36.3036
43 1FND FAD 0.00000003514 0.64795 37.2611
44 1FND A2P 0.00000003514 0.64795 37.2611
45 5VW2 NAP 0.000000161 0.63098 38.2911
46 5VW2 FDA 0.000000161 0.63098 38.2911
47 3MHP FAD 0.000000001886 0.64857 38.8514
48 5H5J FAD 0.000000001436 0.65318 39.1586
49 1SM4 FAD 0.0000000003851 0.65067 39.8649
Pocket No.: 2; Query (leader) PDB : 1DDG; Ligand: FAD; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 1ddg.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5M5G VAL MET LEU PRO GLY ARG GLY VAL PRO 0.01692 0.40313 3.47594
2 1RSG FAD 0.0207 0.40374 5.61497
3 1UI0 URA 0.03647 0.40105 8.29268
4 2ZFZ ARG 0.04937 0.41314 10.1266
5 1RL4 BL5 0.03692 0.40107 16.4894
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