Receptor
PDB id Resolution Class Description Source Keywords
5C5H 2.4 Å EC: 6.2.1.26 R195K E. COLI MENE WITH BOUND OSB-AMS ESCHERICHIA COLI (STRAIN K12) LIGASE
Ref.: MECHANISM OF MENE INHIBITION BY ACYL-ADENYLATE ANAL DISCOVERY OF NOVEL ANTIBACTERIAL AGENTS. BIOCHEMISTRY V. 54 6514 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
B:502;
B:501;
Part of Protein;
Invalid;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
4YB A:502;
B:503;
Valid;
Valid;
none;
none;
ic50 = 0.025 uM
550.499 C21 H22 N6 O10 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5C5H 2.4 Å EC: 6.2.1.26 R195K E. COLI MENE WITH BOUND OSB-AMS ESCHERICHIA COLI (STRAIN K12) LIGASE
Ref.: MECHANISM OF MENE INHIBITION BY ACYL-ADENYLATE ANAL DISCOVERY OF NOVEL ANTIBACTERIAL AGENTS. BIOCHEMISTRY V. 54 6514 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5C5H ic50 = 0.025 uM 4YB C21 H22 N6 O10 S c1ccc(c(c1....
2 6NJ0 ic50 = 8.1 uM KOY C26 H25 N5 O7 c1ccc(c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5C5H ic50 = 0.025 uM 4YB C21 H22 N6 O10 S c1ccc(c(c1....
2 6NJ0 ic50 = 8.1 uM KOY C26 H25 N5 O7 c1ccc(c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5C5H ic50 = 0.025 uM 4YB C21 H22 N6 O10 S c1ccc(c(c1....
2 6NJ0 ic50 = 8.1 uM KOY C26 H25 N5 O7 c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4YB; Similar ligands found: 196
No: Ligand ECFP6 Tc MDL keys Tc
1 4YB 1 1
2 G5A 0.670103 0.931035
3 649 0.631579 0.932584
4 KOY 0.628319 0.767442
5 8PZ 0.623853 0.953488
6 B1U 0.618182 0.880435
7 A5A 0.617647 0.918605
8 DSZ 0.603774 0.953488
9 NVA LMS 0.598131 0.921348
10 SSA 0.596154 0.931035
11 VMS 0.590476 0.897727
12 54H 0.590476 0.897727
13 52H 0.590476 0.88764
14 GSU 0.587156 0.976471
15 53H 0.584906 0.88764
16 5CA 0.584906 0.931035
17 TSB 0.584906 0.908046
18 8X1 0.584906 0.921348
19 LEU LMS 0.577982 0.9
20 5AS 0.575758 0.866667
21 LSS 0.574074 0.910112
22 NSS 0.574074 0.931035
23 LMS 0.5625 0.917647
24 YSA 0.561404 0.953488
25 P5A 0.558559 0.911111
26 KAA 0.558559 0.921348
27 8Q2 0.558333 0.921348
28 WSA 0.53719 0.964706
29 3UK 0.522124 0.825581
30 SLU 0.507692 0.898876
31 SON 0.495238 0.795455
32 B5V 0.491379 0.816092
33 AOC 0.490196 0.681818
34 KG4 0.485981 0.784091
35 A 0.485149 0.758621
36 AMP 0.485149 0.758621
37 SRA 0.480392 0.784091
38 CA0 0.476636 0.784091
39 DLL 0.474138 0.813953
40 A2D 0.471154 0.781609
41 ABM 0.471154 0.741573
42 45A 0.471154 0.741573
43 OOB 0.469565 0.813953
44 GAP 0.468468 0.764045
45 S0N 0.466216 0.755102
46 8LE 0.464286 0.766667
47 AU1 0.462963 0.764045
48 M33 0.462963 0.752809
49 ADX 0.462963 0.873563
50 AP2 0.462264 0.755556
51 A12 0.462264 0.755556
52 BA3 0.462264 0.781609
53 TXA 0.462185 0.775281
54 8LQ 0.46087 0.795455
55 H1Q 0.458716 0.75
56 50T 0.458716 0.733333
57 5X8 0.458716 0.732558
58 AP5 0.457944 0.781609
59 ADP 0.457944 0.761364
60 B4P 0.457944 0.781609
61 APC 0.454545 0.755556
62 9SN 0.454545 0.788889
63 PRX 0.454545 0.744444
64 WAQ 0.453782 0.797753
65 ADP MG 0.453704 0.758621
66 AN2 0.453704 0.772727
67 AT4 0.453704 0.775281
68 5CD 0.453608 0.666667
69 RAB 0.452632 0.678161
70 XYA 0.452632 0.678161
71 ADN 0.452632 0.678161
72 5AL 0.451327 0.793103
73 3DH 0.45098 0.662921
74 ADP PO3 0.45045 0.758621
75 ATP MG 0.45045 0.758621
76 SAP 0.45045 0.786517
77 AGS 0.45045 0.786517
78 1ZZ 0.45 0.744681
79 ALF ADP 0.447368 0.709677
80 ADP ALF 0.447368 0.709677
81 67D 0.44697 0.954023
82 ACP 0.445455 0.764045
83 HEJ 0.445455 0.761364
84 ATP 0.445455 0.761364
85 9ZD 0.444444 0.777778
86 9ZA 0.444444 0.777778
87 AMP DBH 0.443548 0.764045
88 8LH 0.443478 0.775281
89 SRP 0.443478 0.816092
90 5N5 0.443299 0.659091
91 ACQ 0.442478 0.764045
92 ANP 0.442478 0.764045
93 5FA 0.441441 0.761364
94 AQP 0.441441 0.761364
95 APR 0.441441 0.781609
96 AR6 0.441441 0.781609
97 AMO 0.440678 0.816092
98 HQG 0.439655 0.772727
99 B5M 0.439024 0.806818
100 FA5 0.439024 0.837209
101 A4D 0.438776 0.678161
102 NB8 0.438017 0.808989
103 9K8 0.438017 0.8
104 594 0.437956 0.835052
105 AD9 0.4375 0.744444
106 RBY 0.4375 0.775281
107 ADV 0.4375 0.775281
108 APC MG 0.4375 0.741573
109 AHX 0.436975 0.788889
110 00A 0.436975 0.777778
111 7MD 0.436508 0.802198
112 DAL AMP 0.435897 0.772727
113 A22 0.435897 0.772727
114 DTA 0.435644 0.712644
115 MYR AMP 0.434426 0.726316
116 DND 0.434109 0.795455
117 NXX 0.434109 0.795455
118 8QN 0.432203 0.793103
119 25A 0.432203 0.781609
120 TYR AMP 0.432 0.806818
121 MTA 0.431373 0.662921
122 J7C 0.429907 0.681319
123 TAT 0.429825 0.775281
124 T99 0.429825 0.775281
125 LAD 0.429752 0.8
126 PR8 0.429752 0.791209
127 ADQ 0.428571 0.784091
128 PAJ 0.428571 0.741935
129 4AD 0.428571 0.806818
130 YLB 0.427481 0.765957
131 YAP 0.427419 0.827586
132 B5Y 0.427419 0.806818
133 FYA 0.42623 0.793103
134 ME8 0.42623 0.802198
135 EP4 0.425743 0.630435
136 SA8 0.424779 0.684783
137 A5D 0.424779 0.712644
138 6RE 0.424528 0.673913
139 MAP 0.423729 0.747253
140 NAX 0.423077 0.791209
141 ATF 0.422414 0.736264
142 DQV 0.421875 0.793103
143 M2T 0.421569 0.652174
144 OAD 0.421488 0.784091
145 SAH 0.421053 0.735632
146 5SV 0.420168 0.712766
147 SFG 0.419643 0.72093
148 ADP VO4 0.418803 0.752809
149 6YZ 0.418803 0.764045
150 VO4 ADP 0.418803 0.752809
151 LAQ 0.418605 0.782609
152 0UM 0.416667 0.677419
153 A3N 0.416667 0.637363
154 YLP 0.415385 0.765957
155 BIS 0.414634 0.73913
156 PTJ 0.414634 0.75
157 3OD 0.414634 0.784091
158 EEM 0.413793 0.670213
159 590 0.413793 0.845361
160 GJV 0.412844 0.666667
161 XAH 0.412698 0.782609
162 25L 0.41129 0.772727
163 TAD 0.410853 0.76087
164 ADP BMA 0.409836 0.764045
165 K15 0.409836 0.663158
166 9X8 0.409836 0.786517
167 4UV 0.409449 0.786517
168 MAO 0.409091 0.712766
169 TYM 0.409091 0.837209
170 OMR 0.409091 0.736842
171 SAI 0.408696 0.707865
172 OZV 0.408333 0.761364
173 NEC 0.407407 0.622222
174 A3G 0.407407 0.704545
175 DSH 0.407407 0.681319
176 S7M 0.40678 0.706522
177 SMM 0.40678 0.702128
178 A A 0.406504 0.761364
179 7C5 0.40625 0.741573
180 7MC 0.406015 0.784946
181 A3R 0.404959 0.758242
182 A1R 0.404959 0.758242
183 ATP A A A 0.404762 0.770115
184 ATP A 0.404762 0.770115
185 48N 0.40458 0.769231
186 LPA AMP 0.40458 0.763441
187 BS5 0.404412 0.802083
188 SXZ 0.403226 0.706522
189 ARG AMP 0.403101 0.755319
190 ZAS 0.401869 0.677778
191 6V0 0.401515 0.75
192 F2R 0.40146 0.765957
193 S4M 0.4 0.649485
194 EO7 0.4 0.876405
195 IOT 0.4 0.757895
196 KB1 0.4 0.695652
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5C5H; Ligand: 4YB; 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: 5c5h.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5C5H; Ligand: 4YB; 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: 5c5h.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback