Receptor
PDB id Resolution Class Description Source Keywords
6P5Q 1.86 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF FE(II)-SOAKED UNDA BOUND TO LAURIC ACID PSEUDOMONAS FLUORESCENS DESATURASE IRON DECARBOXYLASE FATTY ACID OXIDOREDUCTASE
Ref.: SUBSTRATE-TRIGGERED FORMATION OF A PEROXO-FE2(III/I INTERMEDIATE DURING FATTY ACID DECARBOXYLATION BY U J.AM.CHEM.SOC. V. 141 14510 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE B:302;
A:302;
B:303;
A:303;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
55.845 Fe [Fe+3...
DAO A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
200.318 C12 H24 O2 CCCCC...
GOL A:304;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6P5Q 1.86 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF FE(II)-SOAKED UNDA BOUND TO LAURIC ACID PSEUDOMONAS FLUORESCENS DESATURASE IRON DECARBOXYLASE FATTY ACID OXIDOREDUCTASE
Ref.: SUBSTRATE-TRIGGERED FORMATION OF A PEROXO-FE2(III/I INTERMEDIATE DURING FATTY ACID DECARBOXYLATION BY U J.AM.CHEM.SOC. V. 141 14510 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6P5Q - DAO C12 H24 O2 CCCCCCCCCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4WWZ - 3X1 C12 H22 O2 CCCCCCCCC/....
2 4WX0 - HXD C12 H24 O3 CCCCCCCCC[....
3 6P5Q - DAO C12 H24 O2 CCCCCCCCCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4WWZ - 3X1 C12 H22 O2 CCCCCCCCC/....
2 4WX0 - HXD C12 H24 O3 CCCCCCCCC[....
3 6P5Q - DAO C12 H24 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DAO; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: DAO; Similar ligands found: 32
No: Ligand Similarity coefficient
1 TER 0.9527
2 MD2 0.9466
3 SPM 0.9445
4 U4G 0.9437
5 Q9C 0.9408
6 GC7 0.9372
7 O48 0.9349
8 B33 0.9303
9 SSV 0.9222
10 Y39 0.9193
11 XS6 0.9189
12 C14 0.9178
13 BDD 0.9136
14 5D4 0.9062
15 ZE7 0.8990
16 SS9 0.8978
17 9OD 0.8973
18 FOF 0.8923
19 M21 0.8865
20 CBH 0.8793
21 DXJ 0.8791
22 OKS 0.8786
23 HJD 0.8701
24 8AC 0.8661
25 FKS 0.8660
26 HRG 0.8656
27 2YF 0.8632
28 ACA ACA 0.8627
29 PAO 0.8601
30 HZZ 0.8590
31 DTB 0.8557
32 ALY 0.8541
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6P5Q; Ligand: DAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6p5q.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6P5Q; Ligand: DAO; 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: 6p5q.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6P5Q; Ligand: DAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6p5q.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6P5Q; Ligand: DAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6p5q.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6P5Q; Ligand: DAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6p5q.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6P5Q; Ligand: DAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6p5q.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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