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Receptor
PDB id Resolution Class Description Source Keywords
2C0U 2.2 Å EC: 1.7.3.1 CRYSTAL STRUCTURE OF A COVALENT COMPLEX OF NITROALKANE OXIDASE TRAPPED DURING SUBSTRATE TURNOVER FUSARIUM OXYSPORUM OXIDOREDUCTASE N5-FAD ADDUCT FLAVOENZYME NITROALKANE ACYL-COA DEHYDROGENASE NITROBUTYL FAD FLAVOPROTEIN
Ref.: CRYSTAL STRUCTURES OF NITROALKANE OXIDASE: INSIGHTS INTO THE REACTION MECHANISM FROM A COVALENT COMPLEX OF THE FLAVOENZYME TRAPPED DURING TURNOVER. BIOCHEMISTRY V. 45 1138 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD NBT A:1432;
B:1432;
C:1432;
D:1432;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
888.678 n/a P(=O)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2C0U 2.2 Å EC: 1.7.3.1 CRYSTAL STRUCTURE OF A COVALENT COMPLEX OF NITROALKANE OXIDASE TRAPPED DURING SUBSTRATE TURNOVER FUSARIUM OXYSPORUM OXIDOREDUCTASE N5-FAD ADDUCT FLAVOENZYME NITROALKANE ACYL-COA DEHYDROGENASE NITROBUTYL FAD FLAVOPROTEIN
Ref.: CRYSTAL STRUCTURES OF NITROALKANE OXIDASE: INSIGHTS INTO THE REACTION MECHANISM FROM A COVALENT COMPLEX OF THE FLAVOENZYME TRAPPED DURING TURNOVER. BIOCHEMISTRY V. 45 1138 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2C0U - FAD NBT n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2C0U - FAD NBT n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2C0U - FAD NBT n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD NBT; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD NBT 1 1
2 FAD CNX 0.786667 0.85
3 FAD NBA 0.746835 0.831683
4 FNK 0.639241 0.873684
5 F2N 0.591716 0.882979
6 FDA 0.584906 0.902174
7 P6G FDA 0.582353 0.806122
8 6YU 0.531915 0.84
9 CNV FAD 0.520231 0.851064
10 SFD 0.517857 0.752381
11 P33 FDA 0.511236 0.8
12 FAD 0.508876 0.83871
13 FAS 0.508876 0.83871
14 6FA 0.488235 0.829787
15 RFL 0.482955 0.8125
16 62F 0.48 0.808511
17 FA9 0.47541 0.829787
18 ADP PO3 0.474453 0.747253
19 FAY 0.468927 0.827957
20 ALF ADP 0.450704 0.701031
21 ADP ALF 0.450704 0.701031
22 VO4 ADP 0.447552 0.723404
23 ADP VO4 0.447552 0.723404
24 AF3 ADP 3PG 0.44586 0.714286
25 4TA 0.444444 0.819149
26 ATP A A A 0.443709 0.758242
27 P5F 0.443243 0.87234
28 ADP BMA 0.439189 0.752688
29 NAJ PZO 0.427711 0.795699
30 AHZ 0.426752 0.717172
31 DAL AMP 0.421769 0.76087
32 Z5A 0.421053 0.831579
33 A A 0.417219 0.75
34 AP0 0.416149 0.776596
35 AR6 AR6 0.414013 0.75
36 M33 0.411348 0.741935
37 AMP DBH 0.410256 0.752688
38 ADP 0.407143 0.75
39 GAP 0.406897 0.752688
40 A2D 0.405797 0.75
41 FB0 0.404494 0.745098
42 AN2 0.404255 0.76087
43 AMP NAD 0.401198 0.76087
44 NAJ PYZ 0.401163 0.762887
45 BA3 0.4 0.75
46 8QN 0.4 0.741935
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2C0U; Ligand: FAD NBT; Similar sites found with APoc: 112
This union binding pocket(no: 1) in the query (biounit: 2c0u.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 1UO4 PIH None
3 1XZ3 ICF None
4 4WG0 CHD None
5 2P39 SCR None
6 5MB4 NAG 1.24688
7 4UP4 GAL NAG 1.49626
8 4MRP GSH 1.59453
9 3DJL FAD 1.59453
10 4IA6 EIC 1.82232
11 6EYT NDG 1.83486
12 1J1R ADE 1.91571
13 3KO0 TFP 1.9802
14 5YS9 FAD 2.05011
15 5Y9D FAD 2.05011
16 5XG5 A2G 2.06897
17 5MJA 7O3 2.29508
18 1VR0 3SL 2.42915
19 2DDH HXD 2.50569
20 1NSA BEN 2.53165
21 3L1N PLM 2.57732
22 4XDA ADP 2.589
23 5XHA FRU 2.73349
24 4GK9 MAN BMA MAN MAN MAN 2.86738
25 4L9Z OXL 2.94985
26 3FXU TSU 2.95082
27 3ZQE DXC 2.95082
28 3DSK T25 2.96128
29 1PSC EBP 3.0137
30 5ZRR 9J3 3.01887
31 2AJH MET 3.06122
32 4XNV BUR 3.08789
33 5X80 SAL 3.125
34 2QLU ADE 3.18471
35 4RW3 TDA 3.18907
36 5VRH OLB 3.18907
37 1JC9 NAG 3.18907
38 2D3S TNR 3.30579
39 3V49 PK0 3.38346
40 4AMV F6R 3.41686
41 5XH2 NPO 3.43511
42 5LX9 OLB 3.58306
43 1U8V FAD 3.64465
44 3S5W ONH 3.64465
45 4M3P HCS 3.69458
46 1YKJ PHB 4.06091
47 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.08163
48 2ATJ BHO 4.22078
49 4A69 I0P 4.25532
50 2BCG GER 4.36893
51 5LWY OLB 4.6729
52 2F6U CIT 4.70085
53 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 4.78261
54 2D5X L35 4.96454
55 4BQS K2Q 5.11364
56 3B99 U51 5.23918
57 4MG9 27K 5.4902
58 4MGA 27L 5.4902
59 1MID LAP 5.49451
60 5C1M OLC 5.6
61 5ZI9 FLC 5.76923
62 6BYF CIT 5.88235
63 3GXO MQA 5.96206
64 1OW4 2AN 6.20155
65 5HTL C2E 6.2069
66 3NX2 FER 6.54762
67 1CT9 GLN 6.60592
68 3KP6 SAL 6.62252
69 4L80 OXL 6.89655
70 4AP9 1PS 7.46269
71 2JBM SRT 7.69231
72 4O4Z N2O 7.79221
73 2X2T GAL NGA 7.84314
74 6C0B PAM 8.97436
75 6GMN F4E 9.27835
76 5MR6 FAD 9.4431
77 1GQ2 OXL 9.5672
78 5VAN BGC 9.70149
79 3WFD AXO 9.77778
80 2R0N TGC 10.6599
81 2ZL4 ALA ALA ALA ALA 11.7347
82 4KCF FMN 12.1145
83 4XVX P6G FDA 12.5964
84 4XVX P33 FDA 12.5964
85 4Y9J FAD 12.7563
86 4Y9J UCC 12.7563
87 6A0S NDP 13.2118
88 3GQT UFO 15.2882
89 5XXS COA 17.4242
90 5C9J DAO 18.1818
91 4X28 FDA 19
92 1R2J FAD 21.8579
93 3X0Y FMN 23.5012
94 3B96 MYA 33.9408
95 6ES9 FAD 35.0797
96 1RX0 FAD 36.1323
97 3MPI GRA 40.0504
98 3MPI FAD 40.0504
99 1JQI FAD 40.2062
100 1JQI CAA 40.2062
101 5AHS FAD 41.8953
102 5AHS COA 41.8953
103 5AHS SIN 41.8953
104 1UDY FAD 42.6768
105 1UDY CS8 42.6768
106 1EGD FAD 42.9293
107 3PFD FDA 43.5115
108 5ZW7 FAD 44.0299
109 4L1F FAD 44.6475
110 1BUC CAA 45.6919
111 1BUC FAD 45.6919
112 1UKW FAD 46.438
Pocket No.: 2; Query (leader) PDB : 2C0U; Ligand: FAD NBT; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 2c0u.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2Z48 NGA 1.62037
2 4YJI TYL 1.82232
3 3I7S PYR 2.05479
4 5HWV MBN 2.30769
5 3NB0 G6P 2.50569
6 1HSR BHO 2.61628
7 2AWN ADP 2.62467
8 1P4V GLY 2.71186
9 1JGS SAL 2.89855
10 3O01 DXC 2.92208
11 1QXA GLY GLY GLY 2.96128
12 5U5G 7VD 3.05085
13 4M5P FMN 3.41686
14 5OSW DIU 3.87244
15 2DTJ THR 3.93258
16 3AB4 THR 3.93258
17 5HCT 61P 4.29594
18 5TK8 7D5 4.63918
19 2PEL LBT 4.66102
20 6G5J EM8 4.84848
21 5DXG EST 5.36398
22 2QZO KN1 5.42636
23 1Q7E MET 5.60748
24 5OWC AYZ 6.55738
25 3VVY ET 7.2165
26 1ZEI CRS 11.3208
27 1YRO UDP 13.8211
28 5Z84 CHD 20.5479
Pocket No.: 3; Query (leader) PDB : 2C0U; Ligand: FAD NBT; Similar sites found with APoc: 28
This union binding pocket(no: 3) in the query (biounit: 2c0u.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 3VSS FRU 1.36674
2 4UP4 NAG 1.49626
3 4UP4 NDG 1.49626
4 3AKI AH8 1.59453
5 3A23 GAL 1.59453
6 2POC BG6 1.63488
7 4TQK NAG 1.72414
8 6GNF GLC 2.50569
9 1TV5 N8E 2.50569
10 5UC9 MYR 2.50569
11 1OYJ GSH 2.5974
12 5URY PAM 2.73973
13 1J6W MET 2.85714
14 5NM7 GLY 3.00752
15 5DCH 1YO 3.64583
16 2DWU DGL 3.98551
17 2GZM DGL 4.11985
18 4J24 EST 4.16667
19 5DX3 EST 5.36398
20 5WGQ EST 5.36398
21 4TV1 36M 5.57769
22 5LV1 78T 6.42857
23 4LZB URA 7.98319
24 5TVI MYR 9.78261
25 1T0S BML 10.4651
26 1OBD AMP 12.0915
27 1MT1 AG2 13.2743
28 4UP3 NDP 15.2866
Pocket No.: 4; Query (leader) PDB : 2C0U; Ligand: FAD NBT; Similar sites found with APoc: 10
This union binding pocket(no: 4) in the query (biounit: 2c0u.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 2FAH MLA 1.82232
2 1XXR MAN 1.86335
3 3K5I AIR 2.23325
4 5U9J GER 2.36686
5 6GH9 MIX 2.50569
6 1I7M PUT 2.62172
7 3DZ6 PUT 3.87244
8 3UDG TMP 3.98671
9 2NV2 GLN 4.08163
10 1HE1 AF3 19.3182
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