Receptor
PDB id Resolution Class Description Source Keywords
2DE3 1.6 Å EC: 3.13.1.3 CRYSTAL STRUCTURE OF DSZB C27S MUTANT IN COMPLEX WITH 2'- HYDROXYBIPHENYL-2-SULFINIC ACID RHODOCOCCUS SP. ALPHA-BETA HYDROLASE
Ref.: CRYSTAL STRUCTURE AND DESULFURIZATION MECHANISM OF 2'-HYDROXYBIPHENYL-2-SULFINIC ACID DESULFINASE. J.BIOL.CHEM. V. 281 32534 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1368;
B:1369;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
MG B:1001;
 Invalid;
 none;
 submit data
24.305 Mg [Mg+2...
OBP A:1366;
B:2366;
 Valid;
Valid;
 none;
none;
 submit data
234.271 C12 H10 O3 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DE4 1.8 Å EC: 3.13.1.3 CRYSTAL STRUCTURE OF DSZB C27S MUTANT IN COMPLEX WITH BIPHEN SULFINIC ACID RHODOCOCCUS SP. ALPHA-BETA HYDROLASE
Ref.: CRYSTAL STRUCTURE AND DESULFURIZATION MECHANISM OF 2'-HYDROXYBIPHENYL-2-SULFINIC ACID DESULFINASE. J.BIOL.CHEM. V. 281 32534 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2DE3 - OBP C12 H10 O3 S c1ccc(c(c1....
2 2DE4 - BPS C12 H10 O2 S c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2DE3 - OBP C12 H10 O3 S c1ccc(c(c1....
2 2DE4 - BPS C12 H10 O2 S c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2DE3 - OBP C12 H10 O3 S c1ccc(c(c1....
2 2DE4 - BPS C12 H10 O2 S c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OBP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 OBP 1 1
2 BPS 0.431818 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: OBP; Similar ligands found: 116
No: Ligand Similarity coefficient
1 61O 0.9583
2 6W6 0.9503
3 B2Y 0.9469
4 60Q 0.9465
5 49N 0.9432
6 LT8 0.9399
7 1FF 0.9376
8 BCK 0.9352
9 5VL 0.9336
10 MOK 0.9314
11 F69 0.9245
12 49O 0.9238
13 6XI 0.9234
14 A8Q 0.9210
15 U2Z 0.9202
16 1WC 0.9187
17 BP3 0.9177
18 6HX 0.9173
19 ACE PHE 0.9163
20 MPK 0.9154
21 PJW 0.9150
22 89J 0.9144
23 9X5 0.9141
24 DC5 0.9138
25 S2T 0.9132
26 46P 0.9118
27 A9O 0.9116
28 XQK 0.9106
29 692 0.9092
30 L13 0.9090
31 WOE 0.9087
32 M4B 0.9083
33 6J9 0.9078
34 JRB 0.9027
35 CP7 0.9024
36 F5F 0.9022
37 B2T 0.9017
38 BP6 0.9014
39 T2D 0.9006
40 CH9 0.9000
41 S7B 0.8996
42 A4B 0.8991
43 AM1 0.8989
44 SV4 0.8986
45 8CB 0.8980
46 1XA 0.8961
47 A9P 0.8955
48 A1Y 0.8950
49 DNB 0.8949
50 Z5P 0.8944
51 BPY 0.8939
52 90J 0.8939
53 MIF 0.8930
54 B4O 0.8917
55 RME 0.8911
56 GLS 0.8911
57 A4Q 0.8909
58 HVJ 0.8898
59 GL5 0.8898
60 A9K 0.8891
61 N2Z 0.8885
62 GTC 0.8881
63 NV1 0.8880
64 52C 0.8878
65 GL2 0.8871
66 CP6 0.8868
67 1Z8 0.8868
68 SBI 0.8868
69 A7K 0.8866
70 AUT 0.8860
71 GL7 0.8855
72 0QW 0.8845
73 QZ8 0.8844
74 TT4 0.8838
75 9UL 0.8830
76 A4T 0.8829
77 977 0.8821
78 NCT 0.8815
79 FA6 0.8814
80 A4N 0.8811
81 PIR 0.8809
82 GL4 0.8809
83 A3Q 0.8807
84 DIF 0.8791
85 1U7 0.8785
86 C6J 0.8778
87 3YQ 0.8772
88 NZ3 0.8765
89 HNH 0.8765
90 N8Z 0.8762
91 AIN 0.8758
92 NZ2 0.8754
93 787 0.8739
94 S3B 0.8733
95 3B4 0.8727
96 22L 0.8713
97 DQA 0.8708
98 FA3 0.8707
99 0A9 0.8693
100 256 0.8676
101 8VE 0.8671
102 QM1 0.8655
103 S0G 0.8632
104 I59 0.8632
105 ID8 0.8628
106 2TU 0.8619
107 GZQ 0.8612
108 54E 0.8610
109 CR6 0.8609
110 8GK 0.8597
111 2KU 0.8572
112 AMQ 0.8542
113 GC2 0.8525
114 J27 0.8520
115 CGF 0.8519
116 AKD 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DE4; Ligand: BPS; 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: 2de4.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2DE4; Ligand: BPS; 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: 2de4.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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