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 1256 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 1068 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 922 families.
1 5DCH - 1YO C10 H12 N4 S Cc1ccccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1YO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1YO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DCH; Ligand: 1YO; Similar sites found: 157
This union binding pocket(no: 1) in the query (biounit: 5dch.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4H07 IPH 0.0008407 0.49597 None
2 3D78 NBB 0.01926 0.42744 None
3 1OQC FAD 0.012 0.42706 None
4 5K13 6Q7 0.02008 0.41143 None
5 3ANP DCC 0.03676 0.4066 None
6 3ANP DAO 0.04078 0.40027 None
7 4AZP A9M 0.03739 0.4001 None
8 3KV8 FAH 0.02972 0.43457 1.43885
9 3ET1 ET1 0.001933 0.46125 2.08333
10 3WCA FPS 0.004148 0.45811 2.08333
11 3KDU NKS 0.01987 0.43691 2.08333
12 1K7L 544 0.02556 0.41187 2.08333
13 1UVC STE 0.003561 0.46086 2.1978
14 5JFS 6K0 0.02383 0.42627 2.60417
15 1H65 GDP 0.03563 0.42065 2.60417
16 3IQE F42 0.02866 0.4155 2.60417
17 1QV1 CZH 0.02851 0.41181 2.60417
18 4HY1 19X 0.01365 0.40759 2.60417
19 2FV5 541 0.04794 0.40175 2.60417
20 5K5M 68T 0.01094 0.42122 3.125
21 4U0I 0LI 0.03088 0.41168 3.125
22 4C2V YJA 0.04524 0.40082 3.125
23 3GN8 DEX 0.02984 0.40035 3.125
24 5CLO NS8 0.006462 0.40434 3.38983
25 2BHW LUX 0.002262 0.45359 3.64583
26 1XM4 PIL 0.002155 0.45001 3.64583
27 1XMU ROF 0.00331 0.44265 3.64583
28 1XMY ROL 0.002457 0.44152 3.64583
29 5A07 GDP 0.00336 0.4378 3.64583
30 4HEE 14R 0.006407 0.43499 3.64583
31 5AAV GW5 0.02603 0.43382 3.64583
32 4COL DTP 0.005536 0.43269 3.64583
33 1NRL SRL 0.007428 0.43268 3.64583
34 4LY9 1YY 0.0243 0.43164 3.64583
35 4LY9 S6P 0.02352 0.43164 3.64583
36 3FUR Z12 0.02574 0.42965 3.64583
37 1KZN CBN 0.009417 0.42443 3.64583
38 3HKW IX6 0.04678 0.41902 3.64583
39 3VHE 42Q 0.02224 0.41868 3.64583
40 5E7V M7E 0.02495 0.41728 3.64583
41 3ET3 ET1 0.0159 0.41434 3.64583
42 5VW2 FDA 0.04771 0.41095 3.64583
43 5VW2 NAP 0.04771 0.41095 3.64583
44 2C0U FAD NBT 0.04841 0.4078 3.64583
45 2JC9 ADN 0.03266 0.40766 3.64583
46 2Y88 2ER 0.04462 0.40708 3.64583
47 3G9E RO7 0.04615 0.40629 3.64583
48 5LGA 6VH 0.04365 0.40612 3.64583
49 3HP9 CF1 0.004087 0.40401 3.64583
50 3UP3 XCA 0.03212 0.40349 3.64583
51 3RIY NAD 0.04207 0.40309 3.64583
52 4DR9 BB2 0.02087 0.4026 3.64583
53 1W5T ADP 0.02221 0.40174 3.64583
54 5CHR 4NC 0.002162 0.43681 3.64964
55 2HFN FMN 0.02064 0.40444 3.92157
56 1IDA 0PO 0.04301 0.40968 4.0404
57 3ND6 ATP 0.04291 0.4048 4.09357
58 5N87 N66 0.005776 0.4569 4.16667
59 4PGK Y69 0.007734 0.45575 4.16667
60 5C2H 4XU 0.005886 0.45426 4.16667
61 1OUK 084 0.04394 0.44169 4.16667
62 1SO2 666 0.00413 0.43975 4.16667
63 5JKG 6LF 0.02477 0.42396 4.16667
64 2OFV 242 0.03014 0.4165 4.16667
65 4P6X HCY 0.02046 0.40958 4.16667
66 1SR7 MOF 0.0371 0.4095 4.16667
67 4O8O AHR 0.02087 0.40293 4.16667
68 1NHZ 486 0.02719 0.4018 4.16667
69 3WN0 FUB 0.02853 0.40144 4.16667
70 3QCJ NX4 0.0393 0.40005 4.16667
71 3MBG FAD 0.01392 0.42526 4.31655
72 5T9F TYR 0.03693 0.41354 4.42804
73 3ZW2 GLA NAG GAL FUC 0.01674 0.409 4.5977
74 5B4B LP5 0.001614 0.48056 4.6875
75 2ABS ACP 0.02738 0.425 4.6875
76 3GST GPR 0.01576 0.42421 4.6875
77 5MZI FYK 0.04701 0.42302 4.6875
78 5MZI FAD 0.0459 0.42302 4.6875
79 5CXI 5TW 0.01408 0.41251 4.6875
80 3M31 FAD 0.02123 0.41186 4.6875
81 5GIC DLC 0.03831 0.40362 4.6875
82 3TGE TGE 0.01232 0.454 5.20833
83 4ZOM 4Q3 0.03233 0.43991 5.20833
84 1SOX MTE 0.01414 0.41641 5.20833
85 2A9D MTE 0.016 0.41354 5.20833
86 1PZO CBT 0.04277 0.41345 5.20833
87 1N20 3AG 0.02103 0.41101 5.20833
88 4CRL C1I 0.04897 0.40124 5.20833
89 2HJ3 FAD 0.006385 0.43745 5.6
90 4RFM 3P6 0.03849 0.42143 5.72917
91 1T27 PCW 0.03468 0.42114 5.72917
92 5UWA 8ND 0.03089 0.41247 5.72917
93 1HG4 LPP 0.02812 0.40964 5.72917
94 4W9H 3JF 0.01119 0.40894 6.18557
95 4W9F 3JU 0.01195 0.40202 6.18557
96 5NVX 4YY 0.01689 0.40192 6.18557
97 4BKS X6C 0.01086 0.40159 6.18557
98 4ASE AV9 0.006955 0.4442 6.25
99 1YRX FMN 0.04576 0.41059 6.61157
100 3HF6 LX0 0.01924 0.42713 6.77083
101 5BYZ 4WE 0.02149 0.42119 6.77083
102 4WHZ 3NL 0.04091 0.41901 6.77083
103 5K53 STE 0.005979 0.43712 7.29167
104 5HMY LNY 0.02206 0.42832 7.29167
105 5JJR 68E 0.009716 0.42578 7.29167
106 4RC8 STE 0.01409 0.42073 7.29167
107 3OV6 MK0 0.04747 0.4021 7.29167
108 4KWD JF2 0.01146 0.42882 7.8125
109 5HSA FAS 0.02861 0.42463 7.8125
110 3E3U NVC 0.007948 0.42267 7.8125
111 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 0.008994 0.44238 8
112 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.004676 0.46207 8.08081
113 3G08 FEE 0.0339 0.42925 8.08081
114 3V66 D3A 0.003202 0.47456 8.33333
115 1DKF BMS 0.009957 0.4296 8.33333
116 3H0A D30 0.01286 0.428 8.33333
117 3SJH LAR 0.01598 0.42524 8.33333
118 1RDT 570 0.01917 0.41695 8.33333
119 5K52 OCD 0.01865 0.41235 8.33333
120 2I7N ACO 0.02187 0.40792 8.33333
121 1FM9 570 0.04294 0.40445 8.33333
122 3FAL REA 0.01786 0.40363 8.33333
123 2FP2 TSA 0.01734 0.41147 8.43373
124 4TWP AXI 0.01126 0.44843 8.85417
125 2AX9 BHM 0.03542 0.4175 8.85417
126 3LU1 UD2 0.02325 0.41022 8.85417
127 3V49 PK0 0.02901 0.40725 8.85417
128 4WO4 JLS 0.02482 0.42615 9
129 5U98 1KX 0.03606 0.41725 9.09091
130 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.037 0.40777 9.09091
131 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.005667 0.45575 9.27835
132 1DEK DGP 0.002346 0.45445 9.375
133 4ZW3 4S9 0.0426 0.40843 9.375
134 1S17 GNR 0.01718 0.41018 9.44444
135 4Q9M 2ZW 0.02213 0.40686 9.89583
136 4Q9M FPP 0.0413 0.40686 9.89583
137 5W10 CMP 0.0237 0.40331 10.2564
138 2R40 EPH 0.01767 0.42229 10.4167
139 4BNU 9KQ 0.01379 0.42102 10.4167
140 1MDC PLM 0.01374 0.41982 10.6061
141 1ZDU P3A 0.009253 0.43593 10.9375
142 1YOK P6L 0.02 0.42843 10.9375
143 3RDE OYP 0.01369 0.41917 11.4583
144 5A8E XTK 0.01692 0.41661 11.4583
145 5DY5 5GR 0.03829 0.42919 13.0208
146 5UR1 YY9 0.02636 0.42617 13.0208
147 5OCA 9QZ 0.0002232 0.42706 13.4454
148 1XON PIL 0.007746 0.44276 13.5417
149 3G4G D71 0.00509 0.43974 13.5417
150 4Q5M ROC 0.04877 0.40134 13.5417
151 2ZCQ B65 0.004702 0.46889 14.0625
152 1N8V BDD 0.02767 0.41813 14.2857
153 2VJ8 HA2 0.03674 0.41728 14.5833
154 2DYS PGV 0.005858 0.45685 15.2941
155 1DQE BOM 0.01257 0.42094 15.3285
156 3CXH SMA 0.03956 0.40119 30.8411
157 3B1M KRC 0.007932 0.43198 31.5789
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