Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OC9 A:1001;
Valid;
none;
submit data
130.228 C8 H18 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: OC9; Similar ligands found: 40
No: Ligand ECFP6 Tc MDL keys Tc
1 DE1 1 1
2 O8N 1 1
3 OC9 1 1
4 1DO 1 1
5 PL3 1 1
6 F09 1 1
7 HE4 0.944444 1
8 HE2 0.789474 0.952381
9 PE9 0.631579 0.904762
10 ODI 0.611111 0.666667
11 HEZ 0.555556 0.666667
12 1BO 0.526316 0.761905
13 B8M 0.5 0.913043
14 9JE 0.473684 0.625
15 BOM 0.441176 0.826087
16 BDD 0.44 0.666667
17 JAO 0.419355 0.863636
18 EW8 0.413793 0.75
19 DAO 0.413793 0.75
20 KNA 0.413793 0.75
21 MYR 0.413793 0.75
22 DCR 0.413793 0.75
23 12H 0.413793 0.615385
24 F23 0.413793 0.75
25 TDA 0.413793 0.75
26 X90 0.413793 0.75
27 STE 0.413793 0.75
28 DKA 0.413793 0.75
29 F15 0.413793 0.75
30 11A 0.413793 0.75
31 PLM 0.413793 0.75
32 C10 0.4 0.714286
33 CE9 0.4 0.714286
34 N8E 0.4 0.714286
35 BHL BHL 0.4 0.666667
36 CE1 0.4 0.714286
37 BHL 0.4 0.666667
38 C8E 0.4 0.714286
39 1EX 0.4 0.782609
40 32M 0.4 0.714286
Similar Ligands (3D)
Ligand no: 1; Ligand: OC9; Similar ligands found: 123
No: Ligand Similarity coefficient
1 OYA 1.0000
2 NSD 0.9983
3 AE3 0.9870
4 OCA 0.9647
5 OCT 0.9627
6 SPD 0.9604
7 AG2 0.9602
8 D10 0.9594
9 16D 0.9512
10 HPL 0.9480
11 011 0.9479
12 MHN 0.9472
13 DIA 0.9441
14 N6C 0.9428
15 ONH 0.9421
16 PG0 0.9415
17 ACA 0.9389
18 M1T 0.9382
19 3OM 0.9379
20 NF3 0.9346
21 LYS 0.9328
22 SHV 0.9319
23 KQY 0.9309
24 NWH 0.9309
25 TEG 0.9284
26 7XA 0.9278
27 3OL 0.9272
28 HPN 0.9269
29 MLZ 0.9265
30 SSB 0.9256
31 8AC 0.9240
32 CLT 0.9235
33 N8C 0.9208
34 GVA 0.9206
35 5XA 0.9194
36 ENV 0.9188
37 37Z 0.9187
38 NTU 0.9180
39 AJ3 0.9172
40 HP6 0.9168
41 PML 0.9166
42 NMH 0.9154
43 SLZ 0.9142
44 6XA 0.9138
45 ARG 0.9137
46 HNE 0.9133
47 0L1 0.9111
48 266 0.9098
49 4DI 0.9093
50 ENW 0.9089
51 EOU 0.9082
52 1H1 0.9077
53 GRQ 0.9074
54 XOG 0.9056
55 SS9 0.9052
56 BHH 0.9036
57 64Z 0.9001
58 FXY 0.9000
59 9J6 0.8988
60 650 0.8987
61 JX7 0.8982
62 ORN 0.8973
63 6NA 0.8963
64 EXY 0.8959
65 CIR 0.8957
66 0VT 0.8957
67 7C3 0.8949
68 GGB 0.8946
69 UN1 0.8943
70 8SZ 0.8934
71 DAR 0.8922
72 X1R 0.8920
73 MLY 0.8905
74 NOT 0.8893
75 YIV 0.8889
76 DHH 0.8873
77 NPI 0.8873
78 LYN 0.8868
79 K6V 0.8857
80 DLY 0.8842
81 MET 0.8829
82 3YP 0.8824
83 O8Y 0.8819
84 4TB 0.8812
85 7BC 0.8812
86 GLY GLY GLY 0.8812
87 ILO 0.8811
88 OHJ 0.8811
89 1N5 0.8810
90 DAV 0.8805
91 DZA 0.8795
92 11C 0.8794
93 DHM 0.8790
94 LUQ 0.8776
95 58X 0.8771
96 OOG 0.8764
97 AHN 0.8756
98 PBN 0.8753
99 B3M 0.8748
100 LPA 0.8740
101 FOM 0.8738
102 ONL 0.8721
103 6HN 0.8716
104 492 0.8713
105 IXW 0.8712
106 HPO 0.8710
107 9YT 0.8700
108 2FM 0.8695
109 NLE 0.8688
110 KPC 0.8686
111 DIR 0.8677
112 3H2 0.8669
113 9GB 0.8666
114 HTX 0.8661
115 GLY GLY 0.8660
116 DLT 0.8657
117 1HS 0.8647
118 7OD 0.8646
119 SHO 0.8591
120 GC7 0.8573
121 1KA 0.8566
122 2J3 0.8538
123 HAR 0.8523
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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