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Receptor
PDB id Resolution Class Description Source Keywords
2B3D 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MODULATOR OF DRUG ACTIVITY B IN COMPLEX FLAVIN ADENINE DINUCLEOTIDE ESCHERICHIA COLI MODULATOR OF DRUG ACTIVITY B NAD(P)H:OXIDOREDUCTASE; DT-DIAMENADIONE REDUCTASE; QUINONE OXIDOREDUCTASE
Ref.: MODULATOR OF DRUG ACTIVITY B FROM ESCHERICHIA COLI: STRUCTURE OF A PROKARYOTIC HOMOLOGUE OF DT-DIAPHORA J.MOL.BIOL. V. 359 455 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:1205;
B:1206;
Valid;
Valid;
none;
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
2B3D 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MODULATOR OF DRUG ACTIVITY B IN COMPLEX FLAVIN ADENINE DINUCLEOTIDE ESCHERICHIA COLI MODULATOR OF DRUG ACTIVITY B NAD(P)H:OXIDOREDUCTASE; DT-DIAMENADIONE REDUCTASE; QUINONE OXIDOREDUCTASE
Ref.: MODULATOR OF DRUG ACTIVITY B FROM ESCHERICHIA COLI: STRUCTURE OF A PROKARYOTIC HOMOLOGUE OF DT-DIAPHORA J.MOL.BIOL. V. 359 455 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2B3D - 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 1205 families.
1 2B3D - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 2B3D - 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 : 2B3D; Ligand: FAD; Similar sites found with APoc: 145
This union binding pocket(no: 1) in the query (biounit: 2b3d.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 4N65 FMN 0.980392
3 4N65 AQN 0.980392
4 1M26 GAL A2G 1.50376
5 1B1C FMN 1.65746
6 1UKG MMA 1.96078
7 1P0Z FLC 2.29008
8 2BO4 FLC 2.45098
9 1E5D FMN 2.45098
10 1W1A NDG 2.45098
11 5DNK SAH 2.45098
12 4N14 WR7 2.45098
13 1G8S MET 2.45098
14 4YQE FMN 2.53807
15 4YQE PLQ 2.53807
16 1VKF CIT 2.65957
17 3L8H FX1 2.7933
18 6FRN FMN 2.94118
19 3JU6 ANP 2.94118
20 3W6G FLC 2.94118
21 1QMG DMV 2.94118
22 1KZL CRM 2.94118
23 2Y65 ADP 3.28767
24 5K9B FMN 3.33333
25 6C5F 7L9 3.4188
26 1AG9 FMN 3.42857
27 2OHH FMN 3.43137
28 1D8C GLV 3.43137
29 1P7T PYR 3.43137
30 3NOJ PYR 3.43137
31 3ZF8 GDP 3.43137
32 3CQL NAG 3.43137
33 1US5 GLU 3.43137
34 2XCU C5P 3.43137
35 2D2F ADP 3.43137
36 4FK7 P34 3.43137
37 4WZ6 ATP 3.43137
38 4JWK CTN 3.62694
39 4PTZ FMN 3.66492
40 1XX6 ADP 3.66492
41 1BVY FMN 3.66492
42 1WD4 AHR 3.92157
43 4WOE ADP 3.92157
44 2QGI UDP 3.92157
45 2J5V PCA 3.92157
46 5TDF ADE 3.92157
47 1SDW IYT 3.92157
48 3K5I AIR 3.92157
49 5E5U MLI 4.0201
50 1CZR FMN 4.14201
51 3ZZL TRP 4.28571
52 5AHO TLA 4.41176
53 5M90 JIF 4.41176
54 3R4S SLB 4.41176
55 4B9E FAH 4.41176
56 4B16 NAG 4.41176
57 1UI0 URA 4.41176
58 4OIT MAN 4.42478
59 3ZZQ TRP 4.61538
60 4KVL PLM 4.90196
61 4KFU ACP 4.90196
62 1QH9 LAC 4.90196
63 3W5N RAM 4.90196
64 1QO0 BMD 4.90196
65 5LB3 ADP 4.90196
66 2VWT PYR 4.90196
67 4N82 FMN 4.90196
68 4RF7 ARG 4.90196
69 1JJ7 ADP 4.90196
70 5GXU FMN 5.39216
71 3AKI AH8 5.39216
72 3KC1 2T6 5.39216
73 4LTN FMN 5.58376
74 4LTN NAI 5.58376
75 2VT3 ATP 5.88235
76 1RZM E4P 5.88235
77 3B8I OXL 5.88235
78 4OKD GLC GLC GLC 5.88235
79 4NZ6 DGL 5.88235
80 2KIN ADP 5.88235
81 5LMC FMN 6.37255
82 4XDY HIO 6.37255
83 3JQ3 ADP 6.37255
84 2XZ9 PYR 6.37255
85 4U00 ADP 6.37255
86 1V59 NAD 6.86275
87 3AB4 THR 6.86275
88 4B5W PYR 6.86275
89 3EGI ADP 6.86275
90 4TQK NAG 7.35294
91 1RJW ETF 7.84314
92 1KSK URA 7.84314
93 1T0S BML 7.84314
94 6BJ0 G6P 7.84314
95 4HE2 AMP 7.84314
96 2EV9 SKM 7.84314
97 3VPB GLU 7.84314
98 3FJO FMN 7.84314
99 2UXR ICT 8.82353
100 2D24 XYS XYS 8.82353
101 1IZC PYR 8.82353
102 5OFW 9TW 8.96861
103 3FSY SCA 9.31373
104 6BVJ EAS 9.80392
105 6BVM EBV 9.80392
106 6BVK EAV 9.80392
107 4AGS GSH 9.80392
108 5WS9 OXL 10.2941
109 5N53 8NB 11.2745
110 1RYD GLC 11.2745
111 3MBI HSX 11.2745
112 1MFI FHC 11.4035
113 2Z9C DTC 11.5
114 2Z9C FMN 11.5
115 1VRP ADP 11.7647
116 2AWN ADP 11.7647
117 2BES RES 12.2093
118 3JSX FAD 12.2549
119 3JSX CC2 12.2549
120 2CDU ADP 12.2549
121 3N7S 3N7 12.5
122 1T5B FMN 12.7451
123 1G6H ADP 12.8405
124 5NUL FMN 13.0435
125 1T0I FMN 13.089
126 1MT1 AG2 13.4615
127 2Q8M AMP 13.7255
128 5FII PHE 13.7255
129 1KJ1 MAN 13.7615
130 3S2Y FMN 14.0704
131 5KOD IAC 14.2157
132 1OBV FMN 14.7929
133 3ITJ CIT 15.1961
134 3VSV XYS 15.1961
135 1GXU 2HP 15.3846
136 2FCR FMN 15.6069
137 2FSH ANP 16.6667
138 1QRD FAD 17.6471
139 4URX FK1 19.4595
140 4R81 FMN 20.098
141 4C0X AQN 20.098
142 4C0X FMN 20.098
143 3GFS FMN 22.4138
144 3UXH UXH 31.3725
145 3UXH FAD 31.3725
Pocket No.: 2; Query (leader) PDB : 2B3D; Ligand: FAD; Similar sites found with APoc: 51
This union binding pocket(no: 2) in the query (biounit: 2b3d.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3COB ADP 1.47059
2 4AP9 1PS 1.99005
3 1BW9 NAD 2.45098
4 3TUR 6CL 2.45098
5 2V2G BEZ 2.45098
6 5ZXD ATP 2.45098
7 2A9G ARG 2.94118
8 4GNC ASO 2.94118
9 4IEE AGS 2.94118
10 2XT3 ADP 2.94118
11 1FDJ 13P 2.94118
12 4DYG MES 3.43137
13 5YV5 ADP 3.92157
14 5TV6 PML 4.41176
15 3EYK EYK 4.90196
16 1JS8 MAN MAN BMA 4.90196
17 5C9P FUC 4.90196
18 5LY1 PPI 4.90196
19 1JI0 ATP 4.90196
20 1YQT ADP 4.90196
21 4QBK 3NZ 5.15464
22 3RC3 ANP 5.39216
23 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.39216
24 2W58 ADP 5.44554
25 4WQQ MAN 5.67376
26 2HFU MEV 5.88235
27 1RRC ADP 5.88235
28 2VVG ADP 6.37255
29 6A6A DAL 6.37255
30 3TW1 AHN 6.37255
31 1GOJ ADP 6.86275
32 3CV2 OXL 6.86275
33 1NF8 BOG 6.86275
34 2GN2 C5P 7.35294
35 2BOS GLA GAL GLC 7.35294
36 2BOS GLA GAL GLC NBU 7.35294
37 3A16 PXO 7.84314
38 1NX0 ALA LYS ALA ILE ALA 8.67052
39 1MUU SUC 8.82353
40 6BVI EC4 9.80392
41 6BVL EBY 9.80392
42 1P9B HDA 9.80392
43 3LN9 FLC 10.0719
44 1BG2 ADP 10.2941
45 1T5C ADP 10.2941
46 4AG5 ADP 10.2941
47 5ODQ 9SB 10.7843
48 1FWV SGA MAG FUC 11.9403
49 2OG2 MLI 17.6471
50 3B9Q MLI 17.6471
51 3GCM 5GP 34.1463
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