Receptor
PDB id Resolution Class Description Source Keywords
3MKH 2 Å EC: 1.7.3.1 PODOSPORA ANSERINA NITROALKANE OXIDASE PODOSPORA ANSERINA OXIDOREDUCTASE FLAVOENZYME NITROALKANE ACYL-COA DEHYDROGENFLAVOPROTEIN OXIDOREDUCTASE
Ref.: IDENTIFICATION OF A HYPOTHETICAL PROTEIN FROM PODOS ANSERINA AS A NITROALKANE OXIDASE. BIOCHEMISTRY V. 49 5035 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:500;
B:500;
C:500;
D:500;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
MG A:439;
C:439;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:440;
B:439;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MKH 2 Å EC: 1.7.3.1 PODOSPORA ANSERINA NITROALKANE OXIDASE PODOSPORA ANSERINA OXIDOREDUCTASE FLAVOENZYME NITROALKANE ACYL-COA DEHYDROGENFLAVOPROTEIN OXIDOREDUCTASE
Ref.: IDENTIFICATION OF A HYPOTHETICAL PROTEIN FROM PODOS ANSERINA AS A NITROALKANE OXIDASE. BIOCHEMISTRY V. 49 5035 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3MKH - 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 4 families.
1 3MKH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2ZAF - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3D9F Ki = 130 mM N6C C6 H13 N O2 CCCCCC[N+]....
3 3D9E - N8C C8 H17 N O2 CCCCCCCC[N....
4 2REH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
5 2C12 Ki ~ 200 mM SPM C10 H26 N4 C(CCNCCCN)....
6 3D9G - FAD CNX n/a n/a
7 3D9D - N6C C6 H13 N O2 CCCCCC[N+]....
8 3FCJ - NIE C2 H5 N O2 CC[N+](=O)....
9 3MKH - FAD C27 H33 N9 O15 P2 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 : 3MKH; 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: 3mkh.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3MKH; Ligand: FAD; Similar sites found: 29
This union binding pocket(no: 2) in the query (biounit: 3mkh.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4UP4 GAL NAG 0.0434 0.40738 2.49377
2 5UC9 MYR 0.03679 0.40734 2.65487
3 1W07 FAD 0.000007801 0.4904 2.96804
4 5IFK HPA 0.0429 0.40757 3.52564
5 2R0N TGC 0.00382 0.40994 3.5533
6 2R0N FAD 0.001863 0.40538 3.5533
7 5F2T PLM 0.02133 0.40548 4.22078
8 4XVX P6G FDA 0.0001619 0.43614 4.37018
9 4XVX P33 FDA 0.0007362 0.41581 4.37018
10 5KSP GDP 0.035 0.40136 4.73684
11 1U8V FAD 0.000191 0.43449 5.02283
12 4ZU4 4TG 0.02136 0.40545 8.10811
13 3DJL FAD 0.000732 0.41989 9.13242
14 5XG5 A2G 0.02474 0.4173 9.65517
15 5MR6 FAD 0.008352 0.40899 11.8644
16 1RX0 FAD 0.000002412 0.50403 28.7532
17 3MPI GRA 0.001644 0.42303 29.471
18 3MPI FAD 0.001067 0.4128 29.471
19 3B96 FAD 0.0005854 0.42459 34.4749
20 4X28 FDA 0.00001626 0.46552 36.25
21 1JQI FAD 0.0000005978 0.53028 38.6598
22 1BUC FAD 0.0005291 0.42365 41.5144
23 5AHS FAD 0.00001314 0.54156 42.394
24 5AHS COA 0.0001578 0.45443 42.394
25 1EGD FAD 0.0000005833 0.52554 44.4444
26 3PFD FDA 0.0000002243 0.54898 44.7837
27 1UKW FAD 0.000003398 0.45163 44.8549
28 1UDY CS8 0.000001274 0.43465 44.9495
29 4L1F FAD 0.0000002497 0.53838 46.4752
Pocket No.: 3; Query (leader) PDB : 3MKH; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3mkh.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3MKH; Ligand: FAD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3mkh.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback