Receptor
PDB id Resolution Class Description Source Keywords
6IYK 2.45 Å EC: 2.7.7.58 THE STRUCTURE OF ENTE WITH 2-NITROBENZOYL ADENYLATE ANALOG ESCHERICHIA COLI 1303 LIGASE ADENYLATION NON-RIBOSOMAL PEPTIDE BIOSYNTHESIS
Ref.: AN ENGINEERED ARYL ACID ADENYLATION DOMAIN WITH AN SUBSTRATE BINDING POCKET. ANGEW.CHEM.INT.ED.ENGL. V. 58 6906 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B1U B:601;
A:601;
Valid;
Valid;
none;
none;
Ki = 50 nM
495.423 C17 H17 N7 O9 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6IYK 2.45 Å EC: 2.7.7.58 THE STRUCTURE OF ENTE WITH 2-NITROBENZOYL ADENYLATE ANALOG ESCHERICHIA COLI 1303 LIGASE ADENYLATION NON-RIBOSOMAL PEPTIDE BIOSYNTHESIS
Ref.: AN ENGINEERED ARYL ACID ADENYLATION DOMAIN WITH AN SUBSTRATE BINDING POCKET. ANGEW.CHEM.INT.ED.ENGL. V. 58 6906 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6IYK Ki = 50 nM B1U C17 H17 N7 O9 S c1ccc(c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6IYK Ki = 50 nM B1U C17 H17 N7 O9 S c1ccc(c(c1....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3O84 Kd = 0.099 uM HTJ C19 H14 N4 O2 c1ccc(cc1)....
2 3O83 - IXN C31 H43 N9 O8 S CCCCCCCCCC....
3 5WM2 - SAL C7 H6 O3 c1ccc(c(c1....
4 5WM3 - B5V C17 H18 N5 O9 P c1ccc(c(c1....
5 5WM7 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 5WM6 - OOB C17 H18 N5 O8 P c1ccc(cc1)....
7 5WM5 - B5Y C18 H20 N5 O9 P Cc1ccc(c(c....
8 5WM4 - B5M C18 H20 N5 O9 P Cc1cccc(c1....
9 1MDB - AMP DBH n/a n/a
10 6IYK Ki = 50 nM B1U C17 H17 N7 O9 S c1ccc(c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B1U; Similar ligands found: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 B1U 1 1
2 G5A 0.645833 0.858696
3 A5A 0.626263 0.88764
4 TSB 0.623762 0.877778
5 8X1 0.623762 0.831579
6 SSA 0.62 0.858696
7 4YB 0.618182 0.880435
8 52H 0.613861 0.858696
9 54H 0.613861 0.868132
10 VMS 0.613861 0.868132
11 GSU 0.609524 0.858696
12 53H 0.607843 0.858696
13 5CA 0.607843 0.858696
14 NVA LMS 0.605769 0.851064
15 8PZ 0.601852 0.879121
16 5AS 0.6 0.83871
17 LSS 0.596154 0.840426
18 DSZ 0.596154 0.858696
19 NSS 0.596154 0.879121
20 KAA 0.59434 0.831579
21 P5A 0.59434 0.822917
22 LMS 0.586957 0.886364
23 LEU LMS 0.584906 0.851064
24 YSA 0.581818 0.879121
25 649 0.555556 0.842105
26 WSA 0.555556 0.888889
27 SLU 0.536 0.869565
28 3UK 0.527273 0.777778
29 8Q2 0.525 0.851064
30 CA0 0.509804 0.73913
31 B5V 0.508929 0.769231
32 A 0.505155 0.733333
33 AMP 0.505155 0.733333
34 SON 0.5 0.731183
35 ADX 0.495146 0.844444
36 AOC 0.494949 0.659341
37 DLL 0.491071 0.766667
38 KG4 0.490385 0.73913
39 ADP 0.490196 0.736264
40 A2D 0.49 0.755556
41 45A 0.49 0.717391
42 ABM 0.49 0.717391
43 OOB 0.486486 0.766667
44 GAP 0.485981 0.73913
45 ADP MG 0.485437 0.752809
46 SRA 0.484848 0.758242
47 AMP DBH 0.483051 0.73913
48 9SN 0.482759 0.744681
49 8LE 0.481481 0.723404
50 APC MG 0.481132 0.736264
51 AU1 0.480769 0.758242
52 BA3 0.480392 0.755556
53 AP2 0.480392 0.712766
54 A12 0.480392 0.712766
55 5N5 0.478261 0.637363
56 B4P 0.475728 0.755556
57 AP5 0.475728 0.755556
58 KOY 0.47541 0.703297
59 A6D 0.473684 0.788889
60 9ZA 0.473214 0.734043
61 9ZD 0.473214 0.734043
62 5CD 0.473118 0.644444
63 ADN 0.472527 0.655556
64 XYA 0.472527 0.655556
65 RAB 0.472527 0.655556
66 AT4 0.471154 0.75
67 AN2 0.471154 0.747253
68 3DH 0.469388 0.641304
69 5AL 0.46789 0.747253
70 ADP PO3 0.46729 0.752809
71 ATP MG 0.46729 0.752809
72 M33 0.466667 0.728261
73 AHX 0.464912 0.763441
74 DAL AMP 0.464286 0.747253
75 A22 0.464286 0.747253
76 8LQ 0.464286 0.731183
77 HEJ 0.462264 0.736264
78 ATP 0.462264 0.736264
79 5X8 0.462264 0.652174
80 ACP 0.462264 0.72043
81 H1Q 0.462264 0.744444
82 50T 0.462264 0.709677
83 IXN 0.459854 0.803922
84 NAX 0.459677 0.71134
85 8LH 0.459459 0.731183
86 SRP 0.459459 0.731183
87 ANP 0.458716 0.758242
88 AQP 0.457944 0.736264
89 5FA 0.457944 0.736264
90 APC 0.457944 0.712766
91 AR6 0.457944 0.736264
92 PRX 0.457944 0.702128
93 APR 0.457944 0.736264
94 A4D 0.457447 0.655556
95 FA5 0.453782 0.75
96 B5M 0.453782 0.76087
97 RBY 0.453704 0.712766
98 ADV 0.453704 0.712766
99 SAP 0.453704 0.76087
100 AGS 0.453704 0.76087
101 AD9 0.453704 0.72043
102 DTA 0.453608 0.688889
103 TXA 0.452991 0.731183
104 FYA 0.452991 0.728261
105 9K8 0.452991 0.757576
106 00A 0.452174 0.734043
107 MAP 0.451327 0.741935
108 ATF 0.45045 0.712766
109 ALF ADP 0.45045 0.705263
110 ADP ALF 0.45045 0.705263
111 OAD 0.448276 0.73913
112 25A 0.447368 0.755556
113 8QN 0.447368 0.747253
114 J7C 0.446602 0.625
115 ADP VO4 0.446429 0.747253
116 VO4 ADP 0.446429 0.747253
117 TYR AMP 0.446281 0.741935
118 T99 0.445455 0.75
119 TAT 0.445455 0.75
120 ACQ 0.445455 0.72043
121 LAD 0.444444 0.701031
122 TXE 0.444444 0.734043
123 PR8 0.444444 0.693878
124 WAQ 0.444444 0.715789
125 AMO 0.443478 0.731183
126 PAJ 0.443478 0.701031
127 4AD 0.443478 0.741935
128 EP4 0.443299 0.610526
129 GJV 0.442308 0.628866
130 YAP 0.441667 0.741935
131 B5Y 0.441667 0.76087
132 6RE 0.441176 0.635417
133 1ZZ 0.440678 0.686869
134 NB8 0.440678 0.763441
135 ME8 0.440678 0.704082
136 AR6 AR6 0.439024 0.755556
137 M2T 0.438776 0.648936
138 XAH 0.438017 0.739583
139 MYR AMP 0.436975 0.686869
140 NEC 0.436893 0.602151
141 ADP BMA 0.435897 0.73913
142 9X8 0.435897 0.741935
143 DQV 0.435484 0.766667
144 MTA 0.434343 0.641304
145 S7M 0.433628 0.632653
146 6YZ 0.433628 0.72043
147 A3N 0.432692 0.617021
148 A A 0.432203 0.755556
149 ADQ 0.431034 0.73913
150 HQG 0.429825 0.728261
151 PTJ 0.428571 0.708333
152 BIS 0.428571 0.697917
153 3OD 0.428571 0.73913
154 ARG AMP 0.427419 0.69697
155 A5D 0.427273 0.688889
156 DND 0.425197 0.769231
157 6V0 0.425197 0.726316
158 NXX 0.425197 0.769231
159 25L 0.425 0.747253
160 MAO 0.424528 0.673469
161 SAH 0.423423 0.638298
162 DSH 0.423077 0.608247
163 4UV 0.422764 0.741935
164 OZV 0.422414 0.736264
165 5SV 0.422414 0.673469
166 SFG 0.422018 0.623656
167 TYM 0.421875 0.75
168 SMM 0.421053 0.63
169 AHZ 0.420635 0.721649
170 LAQ 0.420635 0.721649
171 SAM 0.419643 0.632653
172 7C5 0.419355 0.717391
173 A1R 0.418803 0.697917
174 A3R 0.418803 0.697917
175 YLC 0.418605 0.686869
176 ATP A A A 0.418033 0.764045
177 ATP A 0.418033 0.764045
178 ZAS 0.417476 0.692308
179 YLP 0.417323 0.673267
180 LPA AMP 0.417323 0.721649
181 JB6 0.416667 0.752688
182 CNA 0.416667 0.769231
183 7MD 0.416 0.704082
184 EO7 0.415094 0.847826
185 TXD 0.414062 0.734043
186 NAI 0.414062 0.734043
187 F2R 0.413534 0.69
188 TAD 0.412698 0.71875
189 IOT 0.412214 0.683168
190 NAJ PZO 0.411765 0.744681
191 A2P 0.411215 0.722222
192 OMR 0.410853 0.68
193 SAI 0.410714 0.614583
194 AMP NAD 0.410448 0.766667
195 NAD 0.410448 0.786517
196 GEK 0.410256 0.670213
197 N5O 0.409524 0.617021
198 A3G 0.409524 0.645161
199 3AM 0.407767 0.703297
200 YLB 0.407692 0.673267
201 V3L 0.40708 0.736264
202 48N 0.40625 0.726316
203 SXZ 0.404959 0.616162
204 4UU 0.404762 0.741935
205 GA7 0.404762 0.712766
206 A3D 0.404412 0.777778
207 A7D 0.40367 0.645161
208 EEM 0.403509 0.6
209 UP5 0.403101 0.741935
210 ATR 0.401786 0.714286
211 AF3 ADP 3PG 0.4 0.701031
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6IYK; Ligand: B1U; 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: 6iyk.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6IYK; Ligand: B1U; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 6iyk.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6IJB AMP 31.7254
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