Receptor
PDB id Resolution Class Description Source Keywords
5DCH 1.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA DSBA E82I IN COM MIPS-0000851 (3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL PSEUDOMONAS AERUGINOSA THIOREDOXIN FOLD OXIDOREDUCTASE
Ref.: FRAGMENT LIBRARY SCREENING IDENTIFIES HITS THAT BIN NON-CATALYTIC SURFACE OF PSEUDOMONAS AERUGINOSA DSB PLOS ONE V. 12 73436 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:202;
A:203;
A:204;
A:205;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
1YO A:201;
 Valid;
 none;
 submit data
220.294 C10 H12 N4 S Cc1cc...
MES A:206;
 Invalid;
 none;
 submit data
195.237 C6 H13 N O4 S C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DCH 1.45 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA DSBA E82I IN COM MIPS-0000851 (3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL PSEUDOMONAS AERUGINOSA THIOREDOXIN FOLD OXIDOREDUCTASE
Ref.: FRAGMENT LIBRARY SCREENING IDENTIFIES HITS THAT BIN NON-CATALYTIC SURFACE OF PSEUDOMONAS AERUGINOSA DSB PLOS ONE V. 12 73436 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5DCH - 1YO C10 H12 N4 S Cc1ccccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5DCH - 1YO C10 H12 N4 S Cc1ccccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5DCH - 1YO C10 H12 N4 S Cc1ccccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1YO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1YO 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1YO; Similar ligands found: 220
No: Ligand Similarity coefficient
1 848 0.9637
2 2J5 0.9477
3 AOY 0.9416
4 9JT 0.9411
5 6J5 0.9343
6 3IP 0.9328
7 D4G 0.9326
8 T03 0.9322
9 C4E 0.9278
10 A51 0.9267
11 11X 0.9254
12 GNW 0.9194
13 LVP 0.9193
14 3QO 0.9189
15 RNK 0.9184
16 5VU 0.9179
17 5S9 0.9140
18 5TO 0.9133
19 1VK 0.9126
20 4Z1 0.9110
21 CH8 0.9098
22 BZQ 0.9087
23 FPL 0.9086
24 TPM 0.9084
25 JF5 0.9070
26 50Q 0.9049
27 L12 0.9048
28 2L2 0.9044
29 FHV 0.9042
30 6NJ 0.9037
31 KPV 0.9035
32 WCU 0.9035
33 RE4 0.9030
34 OJD 0.9026
35 0OL 0.9023
36 LL2 0.9023
37 SOJ 0.9022
38 HO6 0.9022
39 HHV 0.9019
40 4FP 0.9013
41 E9S 0.9010
42 C53 0.9005
43 4Z9 0.8998
44 4GU 0.8996
45 3VW 0.8995
46 MJ5 0.8988
47 XI7 0.8985
48 J4K 0.8982
49 HX8 0.8981
50 S0F 0.8979
51 TZM 0.8975
52 P2L 0.8975
53 API 0.8970
54 AX4 0.8969
55 MJW 0.8962
56 9W5 0.8954
57 2L1 0.8950
58 H35 0.8948
59 7VY 0.8945
60 54F 0.8938
61 M5E 0.8931
62 TMG 0.8927
63 5E5 0.8926
64 4WF 0.8923
65 7R4 0.8915
66 N2Y 0.8910
67 1A6 0.8908
68 A4V 0.8906
69 68B 0.8904
70 P93 0.8904
71 22F 0.8900
72 ERZ 0.8900
73 GXG 0.8897
74 EQW 0.8897
75 6MW 0.8894
76 NW1 0.8894
77 XRS 0.8890
78 A6H 0.8885
79 TZP 0.8885
80 DBS 0.8883
81 C0H 0.8882
82 1PS 0.8879
83 GZV 0.8877
84 EMU 0.8875
85 TRP 0.8874
86 DAH 0.8869
87 0OO 0.8868
88 H7S 0.8868
89 DTR 0.8868
90 JPQ 0.8860
91 EQA 0.8857
92 0A9 0.8857
93 OA1 0.8855
94 9PL 0.8847
95 YIH 0.8846
96 ARG 0.8845
97 6C9 0.8843
98 EXG 0.8842
99 6C5 0.8842
100 6C8 0.8841
101 SB7 0.8838
102 5ER 0.8831
103 QME 0.8829
104 BDJ 0.8828
105 KYN 0.8828
106 CUQ 0.8824
107 BZM 0.8822
108 XYS XYS 0.8820
109 TOH 0.8818
110 1ZC 0.8817
111 YOF 0.8817
112 B41 0.8816
113 2JX 0.8815
114 5O5 0.8814
115 0OP 0.8811
116 6DQ 0.8811
117 GXD 0.8808
118 XYP XDN 0.8807
119 BVS 0.8801
120 531 0.8794
121 TCC 0.8791
122 ENO 0.8790
123 6FG 0.8787
124 GGB 0.8786
125 A7Q 0.8784
126 XDN XYP 0.8781
127 TYR 0.8779
128 JF8 0.8779
129 AX5 0.8779
130 KBA 0.8776
131 NQ7 0.8775
132 Z70 0.8775
133 26P 0.8767
134 MDR 0.8767
135 M6H 0.8763
136 6HO 0.8762
137 PPY 0.8756
138 3IB 0.8756
139 TR7 0.8756
140 HLP 0.8753
141 NAL 0.8747
142 2NP 0.8745
143 8OE 0.8743
144 H4B 0.8740
145 8OB 0.8737
146 3D1 0.8737
147 C82 0.8735
148 TBN 0.8734
149 5F1 0.8733
150 PHE 0.8730
151 S46 0.8728
152 SB9 0.8727
153 12R 0.8727
154 M5B 0.8721
155 C6Z 0.8717
156 D1Y 0.8713
157 2MR 0.8708
158 EAT 0.8704
159 HXY 0.8703
160 DTY 0.8701
161 H48 0.8701
162 6C4 0.8696
163 MMS 0.8696
164 DAR 0.8695
165 NFA 0.8686
166 I2E 0.8686
167 A8K 0.8685
168 IYR 0.8679
169 37E 0.8676
170 4TB 0.8674
171 0FR 0.8672
172 2LT 0.8669
173 RQD 0.8666
174 TCL 0.8665
175 B5A 0.8664
176 XIF XYP 0.8664
177 ADN 0.8660
178 27M 0.8657
179 PLP 0.8656
180 9VQ 0.8655
181 C4F 0.8654
182 HA6 0.8652
183 M02 0.8651
184 NOS 0.8651
185 E9P 0.8650
186 3VQ 0.8647
187 XYP XIF 0.8646
188 CHQ 0.8642
189 56D 0.8640
190 ZEZ 0.8640
191 NK5 0.8638
192 UAY 0.8638
193 HWD 0.8634
194 ZMG 0.8625
195 LL1 0.8618
196 CTE 0.8615
197 JPB 0.8611
198 FWD 0.8611
199 3XH 0.8604
200 WA2 0.8604
201 4OG 0.8604
202 5PV 0.8602
203 LI4 0.8601
204 HFA 0.8584
205 IMH 0.8583
206 MXD 0.8583
207 CC5 0.8582
208 JX7 0.8580
209 DIH 0.8580
210 AD3 0.8578
211 MP5 0.8574
212 OOG 0.8573
213 DMB 0.8572
214 S7D 0.8552
215 PLR 0.8552
216 PHQ DAL 0.8550
217 ZZU 0.8546
218 RCM 0.8532
219 PUE 0.8530
220 CTN 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DCH; Ligand: 1YO; 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: 5dch.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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