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+](...
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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 3 families.
1 2C0U - FAD NBT n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD NBT; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD NBT 1 1
2 FAD CNX 0.786667 0.85
3 FAD NBA 0.742138 0.84
4 CNV FAD 0.741722 0.923913
5 FNK 0.639241 0.873684
6 F2N 0.591716 0.882979
7 FDA 0.584906 0.902174
8 DAL FAD PER 0.583333 0.840426
9 P6G FDA 0.582353 0.806122
10 6YU 0.531915 0.84
11 SFD 0.517857 0.752381
12 P33 FDA 0.511236 0.8
13 FAD 0.508876 0.83871
14 FAS 0.508876 0.83871
15 6FA 0.488235 0.829787
16 RFL 0.482955 0.8125
17 62F 0.48 0.808511
18 FA9 0.47541 0.829787
19 ADP PO3 0.474453 0.747253
20 ATP MG 0.471014 0.723404
21 FAY 0.468927 0.827957
22 ADP MG 0.452555 0.723404
23 ALF ADP 0.450704 0.701031
24 ADP ALF 0.450704 0.701031
25 BEF ADP 0.449275 0.708333
26 ADP BEF 0.449275 0.708333
27 VO4 ADP 0.447552 0.723404
28 ADP VO4 0.447552 0.723404
29 AF3 ADP 3PG 0.44586 0.714286
30 4TA 0.444444 0.819149
31 ATP A A A 0.443709 0.758242
32 P5F 0.443243 0.87234
33 ADP BMA 0.439189 0.752688
34 NAD IBO 0.429448 0.774194
35 NAJ PZO 0.427711 0.795699
36 LA8 ALF 3PG 0.427673 0.714286
37 ALF ADP 3PG 0.427673 0.714286
38 ANP MG 0.427586 0.736842
39 AHZ 0.426752 0.717172
40 DAL AMP 0.421769 0.76087
41 Z5A 0.421053 0.831579
42 AMP MG 0.419118 0.712766
43 A A 0.417219 0.75
44 AP0 0.416149 0.776596
45 AR6 AR6 0.414013 0.75
46 M33 0.411348 0.741935
47 AMP DBH 0.410256 0.752688
48 ADP 0.407143 0.75
49 GAP 0.406897 0.752688
50 A2D 0.405797 0.75
51 FB0 0.404494 0.745098
52 AN2 0.404255 0.76087
53 BA3 0.4 0.75
54 8QN 0.4 0.741935
55 NAD CJ3 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2C0U; Ligand: FAD NBT; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 2c0u.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.005194 0.47549 None
2 1UO4 PIH 0.01155 0.44962 None
3 4MRP GSH 0.03889 0.41633 1.59453
4 3DJL FAD 0.00185 0.4044 1.59453
5 1W07 FAD 0.00003433 0.46566 1.82232
6 4IA6 EIC 0.02331 0.42358 1.82232
7 1J1R ADE 0.02761 0.42122 1.91571
8 3KO0 TFP 0.04137 0.40603 1.9802
9 1VR0 3SL 0.04365 0.40528 2.42915
10 2DDH HXD 0.00194 0.44239 2.50569
11 1NSA BEN 0.01664 0.42705 2.53165
12 3L1N PLM 0.0228 0.4246 2.57732
13 3ZQE DXC 0.03983 0.41487 2.95082
14 3DSK T25 0.02375 0.41559 2.96128
15 1PSC EBP 0.01046 0.41691 3.0137
16 2AJH MET 0.03181 0.41625 3.06122
17 4XNV BUR 0.01313 0.44009 3.08789
18 2QLU ADE 0.03203 0.4097 3.18471
19 4RW3 TDA 0.009033 0.45564 3.18907
20 1JC9 NAG 0.01866 0.42545 3.18907
21 2D3S TNR 0.03286 0.40143 3.30579
22 3V49 PK0 0.006995 0.40886 3.38346
23 4AMV F6R 0.02026 0.40859 3.41686
24 1U8V FAD 0.001207 0.41819 3.64465
25 3S5W ONH 0.04932 0.40063 3.64465
26 2ATJ BHO 0.01684 0.41893 4.22078
27 4A69 I0P 0.004113 0.46512 4.25532
28 2F6U CIT 0.02494 0.42247 4.70085
29 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.0181 0.43409 4.78261
30 4BQS K2Q 0.0429 0.40568 5.11364
31 4MGA 27L 0.04239 0.40961 5.4902
32 3GXO MQA 0.04941 0.40236 5.96206
33 4UY1 TJM 0.03037 0.40647 6.10687
34 1OW4 2AN 0.03209 0.40874 6.20155
35 3NX2 FER 0.01577 0.42629 6.54762
36 3KP6 SAL 0.03896 0.42539 6.62252
37 2JBM SRT 0.009502 0.42142 7.69231
38 2X2T GAL NGA 0.01084 0.45363 7.84314
39 1GQ2 OXL 0.0303 0.41953 9.5672
40 3WFD AXO 0.04117 0.41931 9.77778
41 2ZL4 ALA ALA ALA ALA 0.03556 0.41523 11.7347
42 4KCF FMN 0.02179 0.41383 12.1145
43 4XVX P6G FDA 0.0002146 0.42361 12.5964
44 4XVX P33 FDA 0.0003753 0.4186 12.5964
45 3GQT UFO 0.03515 0.40321 15.2882
46 4X28 FDA 0.00001496 0.4576 19
47 1R2J FAD 0.0009148 0.47372 21.8579
48 3B96 MYA 0.0007788 0.46403 33.9408
49 1RX0 FAD 0.000008993 0.49327 36.1323
50 3MPI FAD 0.00204 0.40512 40.0504
51 1JQI FAD 0.000001373 0.51512 40.2062
52 5AHS FAD 0.0000429 0.52123 41.8953
53 5AHS COA 0.0002932 0.44684 41.8953
54 5AHS SIN 0.02444 0.42061 41.8953
55 1UDY CS8 0.00000005907 0.47482 42.6768
56 1EGD FAD 0.0000004343 0.54124 42.9293
57 3PFD FDA 0.0000003621 0.52617 43.5115
58 4L1F FAD 0.0000001693 0.55616 44.6475
59 1BUC CAA 0.001561 0.43639 45.6919
60 1BUC FAD 0.0008774 0.41828 45.6919
61 1UKW FAD 0.00000829 0.548 46.438
Pocket No.: 2; Query (leader) PDB : 2C0U; Ligand: FAD NBT; Similar sites found: 14
This union binding pocket(no: 2) in the query (biounit: 2c0u.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UP4 GAL NAG 0.03197 0.42006 1.49626
2 3I7S PYR 0.02297 0.42622 2.05479
3 1HSR BHO 0.04245 0.40181 2.61628
4 2AWN ADP 0.02943 0.41122 2.62467
5 1JGS SAL 0.03393 0.40615 2.89855
6 3O01 DXC 0.02469 0.43295 2.92208
7 1QXA GLY GLY GLY 0.04153 0.40537 2.96128
8 4M5P FMN 0.006886 0.41782 3.41686
9 2DTJ THR 0.02785 0.41197 3.93258
10 2PEL LBT 0.0435 0.40916 4.66102
11 3VVY ET 0.006819 0.40932 7.2165
12 5MPQ BLG 0.02748 0.40869 7.28929
13 5MR6 FAD 0.0164 0.40093 9.4431
14 1YRO UDP 0.03841 0.40668 13.8211
Pocket No.: 3; Query (leader) PDB : 2C0U; Ligand: FAD NBT; Similar sites found: 12
This union binding pocket(no: 3) in the query (biounit: 2c0u.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UP4 NDG 0.03091 0.40738 1.49626
2 4UP4 NAG 0.03091 0.40738 1.49626
3 1TV5 N8E 0.02224 0.42421 2.50569
4 5UC9 MYR 0.03719 0.401 2.50569
5 5DCH 1YO 0.04841 0.4078 3.64583
6 4J24 EST 0.03143 0.40474 4.16667
7 4MG9 27K 0.03731 0.41189 5.4902
8 1CT9 GLN 0.04483 0.4037 6.60592
9 4L80 OXL 0.007981 0.44072 6.89655
10 4LZB URA 0.0492 0.40451 7.98319
11 1T0S BML 0.03562 0.40864 10.4651
12 1OBD AMP 0.02338 0.41184 12.0915
Pocket No.: 4; Query (leader) PDB : 2C0U; Ligand: FAD NBT; Similar sites found: 8
This union binding pocket(no: 4) in the query (biounit: 2c0u.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FAH MLA 0.03573 0.41839 1.82232
2 1XXR MAN 0.03022 0.41187 1.86335
3 5U9J GER 0.01797 0.42494 2.36686
4 1I7M PUT 0.03907 0.40563 2.62172
5 1JL0 PUT 0.03209 0.41151 3.87244
6 3UDG TMP 0.02347 0.41384 3.98671
7 1HE1 AF3 0.02323 0.4261 19.3182
8 1UDY FAD 0.000002586 0.40075 42.6768
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