Receptor
PDB id Resolution Class Description Source Keywords
3K87 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF NADH:FAD OXIDOREDUCTASE (TFTC) - FAD COMPLEX BURKHOLDERIA CEPACIA NADH:FAD OXIDOREDUCTASE MONOOXYGENASE OXIDOREDUCTASE
Ref.: CHARACTERIZATION OF CHLOROPHENOL 4-MONOOXYGENASE (TFTD) AND NADH:FAD OXIDOREDUCTASE (TFTC) OF BURKHOLDERIA CEPACIA AC1100. J.BIOL.CHEM. V. 285 2014 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:600;
B:500;
Valid;
Valid;
none;
none;
Kd = 1.8 uM
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3K87 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF NADH:FAD OXIDOREDUCTASE (TFTC) - FAD COMPLEX BURKHOLDERIA CEPACIA NADH:FAD OXIDOREDUCTASE MONOOXYGENASE OXIDOREDUCTASE
Ref.: CHARACTERIZATION OF CHLOROPHENOL 4-MONOOXYGENASE (TFTD) AND NADH:FAD OXIDOREDUCTASE (TFTC) OF BURKHOLDERIA CEPACIA AC1100. J.BIOL.CHEM. V. 285 2014 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3K88 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 3K87 Kd = 1.8 uM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 3K88 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 3K87 Kd = 1.8 uM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 3K88 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 3K87 Kd = 1.8 uM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3CB0 Kd = 648 nM 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 : 3K87; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3k87.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3K87; Ligand: FAD; Similar sites found: 57
This union binding pocket(no: 2) in the query (biounit: 3k87.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3TW1 AHN 0.001984 0.47728 None
2 5U75 SIA GAL NDG FUC 0.03497 0.40899 None
3 4A91 GLU 0.01925 0.42356 1.08108
4 3O5X JZG 0.03104 0.40086 1.08108
5 1M2W MTL 0.04677 0.4042 2.16216
6 5LOL GSH 0.03986 0.4006 2.16216
7 3QX9 ATP 0.003729 0.4647 2.17391
8 3L4N GSH 0.01858 0.42647 2.3622
9 3CV2 COA 0.04201 0.40943 2.7027
10 5D9G GLU ASN LEU TYR PHE GLN 0.03229 0.40721 2.7027
11 3GP3 SEP 0.02174 0.41627 3.24324
12 1PZM 5GP 0.04009 0.40224 3.24324
13 3A3B RBF 0.0004367 0.5048 3.78378
14 3A3B FMN 0.0007634 0.49218 3.78378
15 1EXF GLY 0.002637 0.45397 3.78378
16 1J78 OLA 0.04126 0.40795 3.78378
17 1KZL CRM 0.0002593 0.51023 4.32432
18 1EP2 FAD 0.003832 0.41701 4.32432
19 3L8G GMB 0.03581 0.40876 4.32432
20 1VBO MAN MAN MAN 0.04865 0.40142 4.69799
21 2AJH MET 0.02221 0.41764 4.86486
22 3WD6 GSH 0.0282 0.41624 4.86486
23 4RI6 GSH 0.03813 0.40339 4.86486
24 1SM4 FAD 0.02293 0.40073 4.86486
25 4C2C ALA ALA ALA 0.01513 0.42204 5.40541
26 2WBV SIA 0.04542 0.40286 5.40541
27 3VO1 FAD 0.02553 0.40172 5.40541
28 2V9M CIT 0.02374 0.42579 6.48649
29 1V2A GTS 0.0495 0.40012 6.48649
30 4TR1 GSH 0.01503 0.43118 6.52174
31 3IT7 TLA 0.03862 0.40453 6.59341
32 2GN3 MMA 0.01405 0.43146 7.02703
33 2GN3 MAN 0.01701 0.43134 7.02703
34 2Z9I GLY ALA THR VAL 0.01664 0.42342 7.02703
35 3O5N BR0 0.001925 0.4602 7.14286
36 4OWK NGA 0.04394 0.41064 7.24638
37 3ZOD HQE 0.000002848 0.48597 8.10811
38 1KRH FAD 0.006223 0.41728 8.10811
39 4Q3F TLA 0.04503 0.40157 8.54701
40 5UGW GSH 0.01373 0.45322 9.14286
41 4UXM BE7 0.02197 0.40449 9.18919
42 2JC9 ADN 0.03863 0.40696 10.2703
43 4USS GSH 0.03877 0.40688 10.2703
44 3UEC ALA ARG TPO LYS 0.006586 0.45633 10.274
45 4FBL SPD 0.0319 0.40749 10.8108
46 4GR5 APC 0.02136 0.40552 10.8108
47 2DHC DCE 0.02561 0.4189 12.4324
48 1GAW FAD 0.0216 0.40527 12.4324
49 2VPE ALA ARG THR MLY GLN THR ALA 0.00587 0.42899 14.2857
50 5N8V KZZ 0.02091 0.41716 14.4928
51 4CQK PIO 0.04219 0.40615 14.8936
52 1EJE FMN 0.00002744 0.52789 30.8108
53 1YOA FAD 0.00005082 0.50074 33.3333
54 2D37 NAD 0.00000001863 0.56875 36.9318
55 2D37 FMN 0.00000003094 0.55487 36.9318
56 2ED4 NAD 0.0000007271 0.66492 47.651
57 2ED4 FAD 0.00000001706 0.61597 47.651
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