Receptor
PDB id Resolution Class Description Source Keywords
2QHU 1.9 Å EC: 2.3.1.- STRUCTURAL BASIS OF OCTANOIC ACID RECOGNITION BY LIPOATE-PRO LIGASE B THERMUS THERMOPHILUS GLOBULAR PROTEIN TRANSFERASE
Ref.: STRUCTURAL BASIS OF OCTANOIC ACID RECOGNITION BY LIPOATE-PROTEIN LIGASE B PROTEINS V. 70 1620 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OYA A:1001;
 Valid;
 none;
 submit data
128.212 C8 H16 O CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QHV 1.6 Å EC: 2.3.1.- STRUCTURAL BASIS OF OCTANOIC ACID RECOGNITION BY LIPOATE-PRO LIGASE B THERMUS THERMOPHILUS GLOBULAR PROTEIN TRANSFERASE
Ref.: STRUCTURAL BASIS OF OCTANOIC ACID RECOGNITION BY LIPOATE-PROTEIN LIGASE B PROTEINS V. 70 1620 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2QHV - OC9 C8 H18 O CCCCCCCCO
2 2QHU - OYA C8 H16 O CCCCCCCC=O
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 2QHV - OC9 C8 H18 O CCCCCCCCO
2 2QHU - OYA C8 H16 O CCCCCCCC=O
3 2QHS - OCA C8 H16 O2 CCCCCCCC(=....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 2QHV - OC9 C8 H18 O CCCCCCCCO
2 2QHU - OYA C8 H16 O CCCCCCCC=O
3 2QHS - OCA C8 H16 O2 CCCCCCCC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OYA; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 OYA 1 1
2 UNA 0.954545 1
3 8YP 0.954545 1
4 OCD 0.954545 1
5 O8Y 0.695652 0.857143
6 PTL 0.565217 0.714286
7 B7M 0.545455 0.75
8 1EY 0.5 0.6875
9 OCT 0.47619 0.733333
10 R16 0.454545 0.733333
11 TWT 0.454545 0.733333
12 LFA 0.454545 0.733333
13 D10 0.454545 0.733333
14 8K6 0.454545 0.733333
15 D12 0.454545 0.733333
16 C14 0.454545 0.733333
17 DD9 0.454545 0.733333
18 MYS 0.454545 0.733333
19 TRD 0.454545 0.733333
20 UND 0.454545 0.733333
21 3X1 0.428571 0.65
22 HP6 0.409091 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: OYA; Similar ligands found: 105
No: Ligand Similarity coefficient
1 OC9 1.0000
2 AE3 1.0000
3 NSD 0.9825
4 AG2 0.9688
5 HE4 0.9664
6 ODI 0.9649
7 HPL 0.9629
8 BHL BHL 0.9626
9 BHL 0.9626
10 16D 0.9619
11 011 0.9603
12 OCA 0.9593
13 DIA 0.9579
14 SPD 0.9571
15 PG0 0.9453
16 KQY 0.9405
17 LYS 0.9380
18 3OL 0.9378
19 5XA 0.9378
20 N6C 0.9354
21 HPN 0.9349
22 MLZ 0.9321
23 ACA 0.9315
24 6XA 0.9309
25 MHN 0.9298
26 NWH 0.9285
27 NF3 0.9283
28 ENV 0.9267
29 GVA 0.9262
30 ONH 0.9254
31 8AC 0.9236
32 TEG 0.9235
33 N8C 0.9230
34 PML 0.9221
35 SHV 0.9215
36 KNA 0.9200
37 DKA 0.9200
38 CLT 0.9200
39 3OM 0.9194
40 M1T 0.9173
41 7XA 0.9166
42 NTU 0.9152
43 NMH 0.9152
44 DAR 0.9142
45 BHH 0.9135
46 ENW 0.9123
47 FXY 0.9118
48 PJL 0.9118
49 0L1 0.9090
50 SS9 0.9072
51 ARG 0.9058
52 37Z 0.9051
53 7BC 0.9050
54 HNE 0.9042
55 HOC 0.9023
56 DE1 0.9000
57 64Z 0.8968
58 6NA 0.8963
59 650 0.8960
60 266 0.8948
61 1H1 0.8944
62 8SZ 0.8943
63 GRQ 0.8936
64 7UC 0.8933
65 SLZ 0.8925
66 EXY 0.8920
67 NOT 0.8917
68 3YP 0.8916
69 MEQ 0.8910
70 AJ3 0.8905
71 4DI 0.8900
72 JX7 0.8861
73 HE2 0.8855
74 9J6 0.8832
75 CIR 0.8828
76 7OD 0.8826
77 MLY 0.8825
78 OHJ 0.8822
79 DLT 0.8811
80 UN1 0.8808
81 GGB 0.8808
82 GLY GLY GLY 0.8808
83 LYN 0.8797
84 DZA 0.8794
85 LPA 0.8789
86 DLY 0.8771
87 7C3 0.8766
88 B3M 0.8738
89 NPI 0.8731
90 YIV 0.8725
91 XOG 0.8715
92 ILO 0.8712
93 DHH 0.8678
94 HTX 0.8665
95 2FM 0.8656
96 K6V 0.8652
97 1N5 0.8650
98 HGA 0.8647
99 NNH 0.8643
100 6HN 0.8642
101 GGG 0.8636
102 HPO 0.8631
103 1KA 0.8607
104 58X 0.8590
105 U4G 0.8581
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QHV; Ligand: OC9; 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: 2qhv.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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