Receptor
PDB id Resolution Class Description Source Keywords
1DP2 2.01 Å EC: 2.8.1.1 CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN RHODANESE AND LIPOA BOS TAURUS RHODANESE LIOPATE SULFURTRANSFERASE TRANSFERASE
Ref.: SPECIFIC INTERACTION OF LIPOATE AT THE ACTIVE SITE RHODANESE. BIOCHIM.BIOPHYS.ACTA V.1481 103 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LPB A:900;
 Valid;
 none;
 submit data
206.326 C8 H14 O2 S2 C1CSS...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DP2 2.01 Å EC: 2.8.1.1 CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN RHODANESE AND LIPOA BOS TAURUS RHODANESE LIOPATE SULFURTRANSFERASE TRANSFERASE
Ref.: SPECIFIC INTERACTION OF LIPOATE AT THE ACTIVE SITE RHODANESE. BIOCHIM.BIOPHYS.ACTA V.1481 103 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1DP2 - LPB C8 H14 O2 S2 C1CSS[C@H]....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 5WQK Kd = 0.5 uM 7NC C17 H14 N2 O2 S CC1=CC(=O)....
2 5WQJ Kd = 3 uM 7N3 C15 H12 N4 O3 S2 c1ccc2c(c1....
3 4JGT - PYR C3 H4 O3 CC(=O)C(=O....
4 1DP2 - LPB C8 H14 O2 S2 C1CSS[C@H]....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 5WQK Kd = 0.5 uM 7NC C17 H14 N2 O2 S CC1=CC(=O)....
2 5WQJ Kd = 3 uM 7N3 C15 H12 N4 O3 S2 c1ccc2c(c1....
3 4JGT - PYR C3 H4 O3 CC(=O)C(=O....
4 1DP2 - LPB C8 H14 O2 S2 C1CSS[C@H]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LPB; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 LPB 1 1
2 LPA 1 1
3 8NW 0.557692 0.627907
Similar Ligands (3D)
Ligand no: 1; Ligand: LPB; Similar ligands found: 99
No: Ligand Similarity coefficient
1 ARG 0.9434
2 GVA 0.9362
3 IJ6 0.9356
4 CIR 0.9326
5 GGB 0.9318
6 9J6 0.9312
7 NPI 0.9272
8 4DI 0.9271
9 PML 0.9260
10 PHE 0.9172
11 EXY 0.9167
12 4TB 0.9160
13 4ZD 0.9146
14 OCA 0.9143
15 MLY 0.9133
16 6FG 0.9130
17 JX7 0.9115
18 SB7 0.9113
19 TEG 0.9105
20 KPV 0.9104
21 ALY 0.9100
22 6C4 0.9078
23 37E 0.9065
24 API 0.9063
25 ILO 0.9054
26 ENV 0.9044
27 OOG 0.9039
28 UN1 0.9030
29 6HN 0.9029
30 3CX 0.9022
31 DAR 0.9022
32 58X 0.9016
33 SPD 0.9015
34 IAR 0.9008
35 PRO GLY 0.8995
36 DHH 0.8990
37 2FM 0.8978
38 XRX 0.8975
39 5TO 0.8974
40 MLZ 0.8960
41 KAP 0.8931
42 KNA 0.8930
43 ENW 0.8929
44 N8C 0.8927
45 011 0.8919
46 5PV 0.8918
47 CLT 0.8900
48 Z70 0.8898
49 GLY GLY GLY 0.8890
50 FXY 0.8884
51 26P 0.8869
52 MGB 0.8851
53 ZZU 0.8843
54 E8U 0.8841
55 HRG 0.8830
56 3H2 0.8821
57 DKA 0.8818
58 AHN 0.8815
59 MVH 0.8808
60 DA2 0.8805
61 PBN 0.8804
62 GRQ 0.8799
63 NOT 0.8798
64 8AC 0.8786
65 RDV 0.8780
66 7XA 0.8779
67 DZA 0.8775
68 1HS 0.8775
69 GGG 0.8768
70 AHL 0.8758
71 2OR 0.8752
72 MF3 0.8751
73 64Z 0.8749
74 5OY 0.8747
75 D53 0.8745
76 DNN 0.8743
77 5DL 0.8741
78 TZP 0.8732
79 EGV 0.8727
80 HFA 0.8721
81 4YZ 0.8721
82 L06 0.8720
83 E4P 0.8716
84 DLT 0.8713
85 PPY 0.8706
86 NMM 0.8698
87 0A9 0.8696
88 3GZ 0.8690
89 5LD 0.8675
90 KDG 0.8667
91 3YP 0.8662
92 FB6 0.8631
93 SB9 0.8629
94 DA3 0.8620
95 HPL 0.8616
96 RP3 0.8597
97 1N5 0.8582
98 3S9 0.8563
99 JZA 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DP2; Ligand: LPB; 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: 1dp2.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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