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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 2 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: 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 : 3MKH; Ligand: FAD; Similar sites found with APoc: 76
This union binding pocket(no: 1) in the query (biounit: 3mkh.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 4M3P HCS 1.47783
2 1T36 ORN 1.82648
3 4UZI IMD 2.05479
4 2DTJ THR 2.24719
5 3AB4 THR 2.24719
6 5XHA FRU 2.28311
7 3AQT RCO 2.44898
8 1ZGS XMM 2.51142
9 4IP7 FBP 2.73973
10 4L80 OXL 2.87356
11 3ZQE DXC 2.95082
12 4EPL JAI 3.19635
13 3X0Y FMN 3.35731
14 4LZB URA 3.36134
15 5TCI MLI 3.41463
16 5Y9D FAD 3.42466
17 2DDH HXD 3.42466
18 4B2D FBP 3.42466
19 1T9D P22 3.42466
20 1KGZ PRP 3.47826
21 2R0N TGC 3.5533
22 2R0N FAD 3.5533
23 5KAU RHQ 3.63636
24 3K5I AIR 3.97022
25 2YY8 MTA 3.9801
26 4GNC ASO 4.01338
27 2CH5 NAG 4.03458
28 2CH5 NDG 4.03458
29 4Y9J FAD 4.10959
30 4Y9J UCC 4.10959
31 1LT3 GAL BGC 4.16667
32 4EKQ NPO 4.27807
33 4XVX P6G FDA 4.37018
34 4XVX P33 FDA 4.37018
35 1T0S BML 4.65116
36 4E03 ADP 4.85437
37 1U8V FAD 5.02283
38 5VRH OLB 5.17241
39 4L9Z OXL 5.30973
40 4JCA CIT 5.38922
41 1APZ ASP 5.55556
42 1INN MET 6.0241
43 4URS C2E 6.38298
44 6G47 SIA 6.621
45 4OFG PCG 6.94444
46 1TD2 PXL 6.96864
47 1JJ7 ADP 8.07692
48 2P39 SCR 8.3871
49 5YS9 FAD 8.44749
50 3DJL FAD 9.13242
51 5YX4 HCC 9.91379
52 2F6U CIT 10.2564
53 3IB1 IMN 10.4348
54 5MR6 FAD 11.8644
55 4KCF FMN 17.8082
56 3KIF GDL 18.8679
57 1LTT GAL BGC 24.3902
58 5HTL C2E 26.2069
59 1RX0 FAD 28.7532
60 3MPI GRA 29.471
61 3MPI FAD 29.471
62 6ES9 FAD 29.9087
63 3B96 FAD 34.4749
64 4X28 FDA 36.25
65 1JQI FAD 38.6598
66 1R2J FAD 38.7978
67 1BUC FAD 41.5144
68 5AHS FAD 42.394
69 5AHS COA 42.394
70 5ZW7 FAD 44.2786
71 1EGD FAD 44.4444
72 3PFD FDA 44.7837
73 1UKW FAD 44.8549
74 1UDY FAD 44.9495
75 1UDY CS8 44.9495
76 4L1F FAD 46.4752
Pocket No.: 2; Query (leader) PDB : 3MKH; Ligand: FAD; Similar sites found with APoc: 48
This union binding pocket(no: 2) in the query (biounit: 3mkh.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 4CNK MEU 0.767263
2 6F5W KG1 1.08401
3 4AMV F6R 1.36986
4 1VJ7 GPX 1.52672
5 3A23 GAL 1.59817
6 2PEL LAT 1.69492
7 5ZRR 9J3 1.88679
8 5XH2 NPO 1.9084
9 3B6C SDN 2.13675
10 4GNI ATP 2.20049
11 5MB4 NAG 2.24439
12 2X7I CIT 2.27273
13 4UP4 GAL NAG 2.49377
14 2Z48 NGA 2.5463
15 5UC9 MYR 2.65487
16 4MYD 164 2.77778
17 1M0S CIT 3.19635
18 6DIO CIT 3.2634
19 5ZBL AMP 3.44828
20 5ZI9 FLC 3.46154
21 4UP3 NDP 3.50318
22 5IFK HPA 3.52564
23 2GJP MAL 3.65297
24 1ZEM NAD 3.81679
25 2HW1 FRU 4.02685
26 1EYQ NAR 4.05405
27 4J24 EST 4.16667
28 5F90 GLA GAL 4.48718
29 5F90 GLA GAL BGC 5VQ 4.48718
30 1CT9 GLN 4.56621
31 5KSP GDP 4.73684
32 1RZU ADP 4.79452
33 4U36 TNR 5
34 5DX3 EST 5.36398
35 5DXG EST 5.36398
36 2QA8 GEN 5.42636
37 2QZO KN1 5.42636
38 4TV1 36M 5.57769
39 2X2T GAL NGA 5.88235
40 1OYJ GSH 6.92641
41 2ZUX RAM 7.53425
42 4ZU4 4TG 8.10811
43 4MGA 27L 8.23529
44 2XCU C5P 9.62567
45 5XG5 A2G 9.65517
46 2NV2 GLN 12.2549
47 4TQK NAG 13.0542
48 3KIH GDL 21.6495
Pocket No.: 3; Query (leader) PDB : 3MKH; Ligand: FAD; Similar sites found with APoc: 30
This union binding pocket(no: 3) in the query (biounit: 3mkh.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1YBH P22 1.59817
2 4TO8 FLC 1.71233
3 6GNF GLC 2.05479
4 3V49 PK0 2.25564
5 2Z48 A2G 2.5463
6 5OVK NDP 2.73438
7 3AKI AH8 2.73973
8 5D9G GLU ASN LEU TYR PHE GLN 2.84553
9 5U9J GER 2.95858
10 2FAH MLA 2.96804
11 6H8S FSZ 2.99003
12 4AQ4 G3P 3.34129
13 1LSH PLD 3.44828
14 1ZZ7 S0H 3.53535
15 5WC2 ADP 3.7037
16 1ZEI CRS 3.77358
17 4HBM 0Y7 4.16667
18 1RL4 BRR 4.25532
19 3UDG TMP 4.31894
20 3I7S PYR 4.45205
21 2GBB CIT 5.12821
22 2D3S TNR 5.3719
23 2G50 ALA 5.93607
24 2YLD CMO 7.08661
25 1LVW TYD 7.11864
26 3UWB BB2 7.14286
27 4L50 D8X 8.27068
28 3AI3 SOL 8.36502
29 3RMK BML 9.63855
30 4AF5 CIT 10
Pocket No.: 4; Query (leader) PDB : 3MKH; Ligand: FAD; Similar sites found with APoc: 17
This union binding pocket(no: 4) in the query (biounit: 3mkh.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 3B9Q MLI 1.65563
2 5OSW DIU 2.28311
3 1BGV GLU 2.28311
4 1J1R ADE 2.29885
5 4FUA PGH 2.32558
6 4UP4 NDG 2.49377
7 3A9B BGC 2.53165
8 5YV5 ADP 2.96804
9 6FS8 E4Z 3.41463
10 5W6Y TRP 3.48101
11 1Y4Z PCI 5.02283
12 1GPM AMP 5.52381
13 6DND PLP 5.83942
14 4GK9 MAN BMA MAN MAN MAN 6.45161
15 6C92 EGV 8.24468
16 2UVO NAG 8.77193
17 2YPI PGA 10.1215
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