Receptor
PDB id Resolution Class Description Source Keywords
4OB6 1.7 Å EC: 3.1.1.1 COMPLEX STRUCTURE OF ESTERASE RPPE S159A/W187H AND SUBSTRATE CPA PSEUDOMONAS A/B HYDROLASE FOLD ESTERASE HSL-LIKE FAMILY HYDROLASE
Ref.: CRYSTAL STRUCTURES OF PSEUDOMONAS PUTIDA ESTERASE R FUNCTIONAL ROLE OF RESIDUES 187 AND 287 IN SUBSTRAT AND CHIRAL RECOGNITION BIOCHEM.BIOPHYS.RES.COMMUN. V. 446 1145 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
S2T A:401;
A:402;
A:403;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
228.629 C10 H9 Cl O4 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OB6 1.7 Å EC: 3.1.1.1 COMPLEX STRUCTURE OF ESTERASE RPPE S159A/W187H AND SUBSTRATE CPA PSEUDOMONAS A/B HYDROLASE FOLD ESTERASE HSL-LIKE FAMILY HYDROLASE
Ref.: CRYSTAL STRUCTURES OF PSEUDOMONAS PUTIDA ESTERASE R FUNCTIONAL ROLE OF RESIDUES 187 AND 287 IN SUBSTRAT AND CHIRAL RECOGNITION BIOCHEM.BIOPHYS.RES.COMMUN. V. 446 1145 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 4OU4 - S2T C10 H9 Cl O4 CC(=O)O[C@....
2 4OB6 - S2T C10 H9 Cl O4 CC(=O)O[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4OU4 - S2T C10 H9 Cl O4 CC(=O)O[C@....
2 4OB6 - S2T C10 H9 Cl O4 CC(=O)O[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4OU4 - S2T C10 H9 Cl O4 CC(=O)O[C@....
2 4OB6 - S2T C10 H9 Cl O4 CC(=O)O[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: S2T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S2T 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: S2T; Similar ligands found: 162
No: Ligand Similarity coefficient
1 6HX 0.9328
2 791 0.9244
3 CCB 0.9169
4 KJM 0.9150
5 OBP 0.9132
6 87L 0.9126
7 ICT 0.9117
8 NV1 0.9080
9 X6P 0.9078
10 1L5 0.9049
11 1WC 0.9046
12 B2T 0.9033
13 B2Y 0.9015
14 0GY 0.9002
15 CIT 0.9000
16 6XI 0.8998
17 256 0.8996
18 6W6 0.8989
19 FLC 0.8988
20 NZ2 0.8986
21 6J9 0.8981
22 46P 0.8974
23 X11 0.8971
24 WVV 0.8959
25 3CR 0.8955
26 2CG 0.8953
27 NZ3 0.8947
28 NQM 0.8945
29 M72 0.8943
30 JRB 0.8941
31 BPS 0.8937
32 7QD 0.8934
33 5VJ 0.8930
34 APG 0.8926
35 U2Z 0.8917
36 BCK 0.8917
37 ATH 0.8911
38 7UZ 0.8910
39 LOG 0.8909
40 5ZZ 0.8905
41 2C0 0.8897
42 L13 0.8896
43 1A7 0.8873
44 B4O 0.8869
45 40H 0.8867
46 T2D 0.8857
47 787 0.8857
48 GTC 0.8856
49 49O 0.8852
50 AUV 0.8851
51 89J 0.8851
52 27L 0.8847
53 TT4 0.8842
54 DHZ 0.8841
55 9UL 0.8836
56 56D 0.8833
57 PDC 0.8830
58 MIG 0.8828
59 MPK 0.8821
60 0F9 0.8809
61 F69 0.8807
62 AVO 0.8794
63 BP3 0.8792
64 60Q 0.8785
65 XDK 0.8785
66 0QW 0.8785
67 FCD 0.8772
68 BPY 0.8770
69 GN6 0.8767
70 N6W 0.8761
71 MOK 0.8758
72 A9O 0.8757
73 7Q1 0.8756
74 XDE 0.8754
75 OIA 0.8750
76 GVG 0.8749
77 NLQ 0.8745
78 3MF 0.8733
79 M5E 0.8733
80 1PL 0.8728
81 5F5 0.8728
82 A29 0.8727
83 4WK 0.8727
84 AVA 0.8723
85 15N 0.8723
86 1FF 0.8719
87 30G 0.8715
88 9LI 0.8715
89 JF6 0.8713
90 1SF 0.8713
91 ALA LEU 0.8707
92 EAJ 0.8707
93 92K 0.8703
94 NCD 0.8703
95 WSD 0.8700
96 NAG 0.8700
97 H70 0.8698
98 TI7 0.8698
99 NZ9 0.8696
100 1VK 0.8694
101 WOE 0.8692
102 KDF 0.8690
103 HHH 0.8690
104 49N 0.8690
105 AVI 0.8687
106 0UT 0.8686
107 8VN 0.8684
108 BZE 0.8680
109 7QS 0.8679
110 PQT 0.8677
111 A1Y 0.8676
112 LT8 0.8676
113 J01 0.8675
114 CTN 0.8674
115 CKX 0.8666
116 KAI 0.8659
117 5AE 0.8657
118 HQJ 0.8657
119 RUY 0.8656
120 7A3 0.8655
121 23J 0.8650
122 Z5P 0.8649
123 GLY LEU 0.8647
124 NHG 0.8645
125 PBQ 0.8642
126 9X5 0.8641
127 URD 0.8640
128 2F6 0.8639
129 BQ5 0.8637
130 5FL 0.8633
131 MIL 0.8632
132 CE2 0.8615
133 MMN 0.8612
134 URI 0.8612
135 AOR 0.8610
136 40F 0.8609
137 4VY 0.8603
138 SMN 0.8599
139 8VE 0.8594
140 NLA 0.8594
141 7MX 0.8585
142 5F8 0.8585
143 KYN 0.8585
144 GDL 0.8580
145 RIS 0.8577
146 NFQ 0.8576
147 K48 0.8574
148 GVQ 0.8573
149 2BQ 0.8572
150 QUS 0.8570
151 1OH 0.8567
152 U1K 0.8558
153 TRA 0.8556
154 97T 0.8548
155 PYU 0.8546
156 TYU 0.8546
157 KTJ 0.8543
158 IAC 0.8538
159 F16 0.8535
160 TVP 0.8531
161 MIC 0.8523
162 2JM 0.8521
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OB6; Ligand: S2T; 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: 4ob6.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4OB6; Ligand: S2T; 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: 4ob6.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ob6.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ob6.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4ob6.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4OB6; Ligand: S2T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ob6.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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