Receptor
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
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...
BPS A:1366;
B:2366;
 Valid;
Valid;
 none;
none;
 submit data
218.272 C12 H10 O2 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: BPS; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BPS 1 1
2 OBP 0.431818 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: BPS; Similar ligands found: 199
No: Ligand Similarity coefficient
1 61O 0.9807
2 60Q 0.9706
3 B2Y 0.9698
4 F69 0.9571
5 49N 0.9545
6 MOK 0.9511
7 SQP 0.9493
8 1FF 0.9472
9 K3Y 0.9469
10 6XI 0.9462
11 692 0.9461
12 LT8 0.9431
13 BCK 0.9427
14 49O 0.9419
15 ACE PHE 0.9410
16 XQK 0.9356
17 89J 0.9328
18 MPK 0.9311
19 6J9 0.9309
20 CP7 0.9291
21 DC5 0.9275
22 6W6 0.9262
23 M4B 0.9238
24 JRB 0.9236
25 PJW 0.9209
26 CH9 0.9201
27 Z5P 0.9164
28 WOE 0.9154
29 T2D 0.9153
30 BPY 0.9143
31 N2Z 0.9141
32 1WC 0.9140
33 A9O 0.9137
34 SV4 0.9094
35 52C 0.9092
36 1Z8 0.9089
37 5VL 0.9089
38 B4O 0.9081
39 N3W 0.9080
40 A1Y 0.9064
41 46P 0.9061
42 1XA 0.9061
43 6HX 0.9043
44 XFE 0.9038
45 L13 0.9038
46 JF6 0.9037
47 AM1 0.9033
48 A9P 0.9025
49 W8G 0.9011
50 GVG 0.9006
51 AVI 0.9005
52 TT4 0.9000
53 PRZ 0.8999
54 RME 0.8996
55 NCT 0.8993
56 S7B 0.8990
57 CP6 0.8989
58 NZ3 0.8982
59 QZ8 0.8981
60 BP3 0.8976
61 2LX 0.8974
62 A8Q 0.8973
63 977 0.8966
64 QM1 0.8966
65 3B4 0.8964
66 90J 0.8961
67 J9Q 0.8949
68 GLY PHE 0.8947
69 GTC 0.8941
70 9X5 0.8940
71 JR2 0.8937
72 S2T 0.8937
73 N8Z 0.8934
74 A7K 0.8933
75 2B4 0.8919
76 97T 0.8916
77 W29 0.8909
78 DNB 0.8904
79 PIR 0.8904
80 AIN 0.8900
81 U2Z 0.8898
82 NZ2 0.8896
83 NLA 0.8895
84 K2P 0.8875
85 BP6 0.8868
86 5OF 0.8868
87 HNL 0.8858
88 22L 0.8855
89 4ME 0.8855
90 S3B 0.8848
91 HNH 0.8846
92 SLY 0.8842
93 F16 0.8837
94 8GK 0.8836
95 BZS 0.8836
96 787 0.8825
97 FA6 0.8824
98 8WZ 0.8822
99 A4Q 0.8822
100 OSB 0.8814
101 ONR 0.8814
102 AKD 0.8809
103 1U7 0.8808
104 B23 0.8807
105 512 0.8801
106 QIC 0.8800
107 AJD 0.8795
108 KFN 0.8789
109 AVJ 0.8788
110 A3Q 0.8787
111 M3S 0.8782
112 256 0.8780
113 GBN 0.8777
114 DQA 0.8776
115 3Y7 0.8774
116 1CY 0.8774
117 F5F 0.8771
118 8XQ 0.8767
119 QMS 0.8766
120 S0G 0.8760
121 HHT 0.8759
122 CK1 0.8755
123 54E 0.8752
124 M5E 0.8752
125 57O 0.8751
126 C9E 0.8751
127 FTV 0.8746
128 091 0.8744
129 FLC 0.8740
130 I59 0.8738
131 23J 0.8737
132 2F6 0.8736
133 NIG 0.8736
134 B2T 0.8735
135 791 0.8734
136 0F9 0.8732
137 TQU 0.8732
138 MIL 0.8730
139 A4B 0.8721
140 6DP 0.8721
141 JTH 0.8721
142 9KH 0.8719
143 MHK 0.8718
144 C4L 0.8717
145 CIT 0.8716
146 CLU 0.8715
147 NCD 0.8713
148 6VD 0.8712
149 8CB 0.8702
150 96R 0.8688
151 CK2 0.8681
152 NBG 0.8675
153 FA3 0.8674
154 GL5 0.8672
155 0QW 0.8672
156 AX3 0.8672
157 BZE 0.8660
158 GC2 0.8653
159 PLP 0.8653
160 GL2 0.8649
161 DNA 0.8644
162 G1P 0.8643
163 AVO 0.8642
164 7CT 0.8640
165 S3C 0.8640
166 A4N 0.8640
167 50C 0.8640
168 IBM 0.8636
169 54X 0.8635
170 67Y 0.8635
171 GZQ 0.8633
172 TRP 0.8631
173 GL7 0.8627
174 M5N 0.8622
175 GLS 0.8617
176 2V0 0.8616
177 AUT 0.8614
178 HVJ 0.8611
179 NV1 0.8609
180 2AL 0.8609
181 EVA 0.8602
182 KDN 0.8601
183 M3Q 0.8598
184 PTU 0.8596
185 7Q1 0.8592
186 AMQ 0.8587
187 Q2R 0.8586
188 A4T 0.8582
189 H5B 0.8582
190 BDP 0.8580
191 MIF 0.8570
192 A9K 0.8567
193 4XV 0.8558
194 5ZZ 0.8555
195 IPT 0.8541
196 CBF 0.8533
197 ZOL 0.8532
198 KTJ 0.8524
199 CFA 0.8507
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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