Receptor
PDB id Resolution Class Description Source Keywords
5ZU3 2.4 Å EC: 1.-.-.- EFFECT OF MUTATION (R554K) ON FAD MODIFICATION IN ASPERGILLU RIB40FORMATE OXIDASE ASPERGILLUS ORYZAE (STRAIN ATCC 42149 40) FORMATE OXIDASE 8-FORMYL-FAD EFFECT OF MUTATION OXIDOREDU
Ref.: THE MICROENVIRONMENT SURROUNDING FAD MEDIATES ITS C TO 8-FORMYL-FAD IN ASPERGILLUS ORYZAE RIB40 FORMATE J.BIOCHEM. V. 166 67 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAY C:601;
A:601;
B:601;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
799.533 C27 H31 N9 O16 P2 Cc1cc...
MPD B:602;
C:602;
A:603;
A:604;
A:602;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
ACT A:605;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3Q9T 2.24 Å EC: 1.-.-.- CRYSTAL STRUCTURE ANALYSIS OF FORMATE OXIDASE ASPERGILLUS ORYZAE GLUCOSE-METHANOL-CHOLINE OXIDOREDUCTASE FAMILY FORMATE OXIDFORMYL-FAD OXIDOREDUCTASE
Ref.: FORMATE OXIDASE, AN ENZYME OF THE GLUCOSE-METHANOL-OXIDOREDUCTASE FAMILY, HAS A HIS-ARG PAIR AND 8-FOR AT THE CATALYTIC SITE. BIOSCI.BIOTECHNOL.BIOCHEM. V. 75 1662 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 5ZU2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 5ZU3 - FAY C27 H31 N9 O16 P2 Cc1cc2c(cc....
3 3Q9T - FAY C27 H31 N9 O16 P2 Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 5ZU2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 5ZU3 - FAY C27 H31 N9 O16 P2 Cc1cc2c(cc....
3 3Q9T - FAY C27 H31 N9 O16 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 207 families.
1 5ZU2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 5ZU3 - FAY C27 H31 N9 O16 P2 Cc1cc2c(cc....
3 3Q9T - FAY C27 H31 N9 O16 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAY; Similar ligands found: 113
No: Ligand ECFP6 Tc MDL keys Tc
1 FAY 1 1
2 FAD 0.859259 0.9875
3 FAS 0.859259 0.9875
4 RFL 0.822695 0.951807
5 6FA 0.753521 0.975309
6 FAE 0.647059 0.975309
7 SFD 0.598726 0.849462
8 FDA 0.579618 0.895349
9 FNK 0.564417 0.865169
10 62F 0.545455 0.926829
11 F2N 0.531792 0.875
12 6YU 0.494737 0.849462
13 FA9 0.486034 0.927711
14 A2D 0.484375 0.886076
15 P6G FDA 0.480447 0.896552
16 P5F 0.477528 0.929412
17 AR6 0.470149 0.8625
18 APR 0.470149 0.8625
19 FAD NBT 0.468927 0.827957
20 SAP 0.466667 0.821429
21 AGS 0.466667 0.821429
22 M33 0.466165 0.875
23 BA3 0.465649 0.886076
24 48N 0.463576 0.91358
25 ATP 0.462687 0.8625
26 HEJ 0.462687 0.8625
27 B4P 0.462121 0.886076
28 ADP 0.462121 0.8625
29 AP5 0.462121 0.886076
30 5FA 0.459259 0.8625
31 AQP 0.459259 0.8625
32 ACP 0.451852 0.864198
33 9X8 0.451389 0.843373
34 OAD 0.451389 0.8875
35 FAD CNX 0.450549 0.802083
36 GTA 0.450331 0.903614
37 ANP 0.449275 0.841463
38 AN2 0.447761 0.851852
39 AT4 0.447761 0.831325
40 A1R 0.447552 0.878049
41 A3R 0.447552 0.878049
42 FB0 0.447059 0.824176
43 HQG 0.446809 0.851852
44 G3A 0.446667 0.91358
45 FMN 0.446043 0.864198
46 AD9 0.445255 0.841463
47 3OD 0.445205 0.8875
48 AP0 0.445161 0.845238
49 G5P 0.443709 0.91358
50 A22 0.443662 0.875
51 PRX 0.437956 0.841463
52 T5A 0.436709 0.882353
53 139 0.436709 0.869048
54 ATF 0.432624 0.831325
55 P33 FDA 0.432432 0.826087
56 FAD NBA 0.431579 0.783505
57 OZV 0.430556 0.8625
58 8QN 0.430556 0.875
59 6YZ 0.429577 0.864198
60 ACQ 0.428571 0.864198
61 PAJ 0.427586 0.835294
62 ADQ 0.427586 0.864198
63 B5M 0.426667 0.888889
64 BIS 0.425676 0.811765
65 8LE 0.425532 0.843373
66 5AL 0.425532 0.875
67 AFH 0.424837 0.835294
68 A4P 0.424051 0.840909
69 8LQ 0.423611 0.876543
70 CA0 0.423358 0.864198
71 ADX 0.423358 0.784091
72 CNV FAD 0.423077 0.905882
73 UP5 0.423077 0.888889
74 25L 0.422819 0.875
75 5SV 0.42069 0.802326
76 TXE 0.420382 0.901235
77 OMR 0.420382 0.827586
78 50T 0.42029 0.829268
79 KG4 0.42029 0.864198
80 8LH 0.41958 0.853659
81 PR8 0.418919 0.847059
82 ABM 0.41791 0.839506
83 45A 0.41791 0.839506
84 4AD 0.417808 0.865854
85 B5Y 0.417219 0.888889
86 A 0.416667 0.8375
87 AMP 0.416667 0.8375
88 AHX 0.414966 0.845238
89 00A 0.414966 0.833333
90 TXD 0.414013 0.901235
91 6V0 0.414013 0.86747
92 SRA 0.413534 0.797619
93 DQV 0.412903 0.898734
94 AP2 0.411765 0.853659
95 A12 0.411765 0.853659
96 ADJ 0.409938 0.827586
97 SRP 0.409722 0.853659
98 4TC 0.408805 0.890244
99 T99 0.408451 0.831325
100 TAT 0.408451 0.831325
101 AMO 0.408163 0.876543
102 PTJ 0.406667 0.823529
103 FYA 0.406667 0.875
104 TXA 0.406667 0.876543
105 NXX 0.405063 0.876543
106 DND 0.405063 0.876543
107 4UW 0.405063 0.835294
108 NAI 0.405063 0.855422
109 F2R 0.404908 0.860465
110 COD 0.402439 0.831461
111 9ZA 0.401361 0.833333
112 25A 0.401361 0.8625
113 9ZD 0.401361 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3Q9T; Ligand: FAY; Similar sites found with APoc: 28
This union binding pocket(no: 1) in the query (biounit: 3q9t.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1NAA 6FA 5.36044
2 1NAA ABL 5.36044
3 1NAA 6FA 5.36044
4 1NAA ABL 5.36044
5 3GDN FAD 25.144
6 3GDN HBX 25.144
7 3GDN HBX 25.144
8 3GDN FAD 25.144
9 1GPE FAD 39.3414
10 1GPE FAD 39.3414
11 5EB4 FAD 43.0451
12 5EB4 FAD 43.0451
13 3QVP FAD 44.5407
14 5HSA FAS 46.2738
15 5HSA FAS 46.2738
16 5HSA FAS 46.2738
17 5HSA FAS 46.2738
18 5HSA FAS 46.2738
19 5HSA FAS 46.2738
20 5HSA FAS 46.2738
21 5HSA FAS 46.2738
22 6F97 FAD 46.3277
23 6F97 FAD 46.3277
24 4YNU LGC 46.7601
25 4YNU FAD 46.7601
26 4HA6 FAD 48.8189
27 4HA6 FAD 48.8189
28 5OC1 FAD 49.2035
Pocket No.: 2; Query (leader) PDB : 3Q9T; Ligand: FAY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3q9t.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3Q9T; Ligand: FAY; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 3q9t.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1NAA 6FA 5.36044
2 1NAA ABL 5.36044
3 3GDN FAD 25.144
4 3GDN HBX 25.144
5 3GDN HBX 25.144
6 3GDN FAD 25.144
7 1GPE FAD 39.3414
8 1GPE FAD 39.3414
9 5EB4 FAD 43.0451
10 5EB4 FAD 43.0451
11 3QVP FAD 44.5407
12 5HSA FAS 46.2738
13 6F97 FAD 46.3277
14 6F97 FAD 46.3277
15 4YNU LGC 46.7601
16 4YNU FAD 46.7601
17 4HA6 FAD 48.8189
18 4HA6 FAD 48.8189
19 5OC1 FAD 49.2035
Pocket No.: 4; Query (leader) PDB : 3Q9T; Ligand: FAY; Similar sites found with APoc: 26
This union binding pocket(no: 4) in the query (biounit: 3q9t.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1NAA 6FA 5.36044
2 1NAA ABL 5.36044
3 3GDN HBX 25.144
4 3GDN FAD 25.144
5 3GDN FAD 25.144
6 3GDN HBX 25.144
7 1GPE FAD 39.3414
8 1GPE FAD 39.3414
9 5EB4 FAD 43.0451
10 5EB4 FAD 43.0451
11 3QVP FAD 44.5407
12 5HSA FAS 46.2738
13 5HSA FAS 46.2738
14 5HSA FAS 46.2738
15 5HSA FAS 46.2738
16 5HSA FAS 46.2738
17 5HSA FAS 46.2738
18 5HSA FAS 46.2738
19 5HSA FAS 46.2738
20 6F97 FAD 46.3277
21 6F97 FAD 46.3277
22 4YNU LGC 46.7601
23 4YNU FAD 46.7601
24 4HA6 FAD 48.8189
25 4HA6 FAD 48.8189
26 5OC1 FAD 49.2035
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