Receptor
PDB id Resolution Class Description Source Keywords
3R9G 1.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MICROCIN C7 SELF IMMUNITY ACETYLTRANSFE IN COMPLEX WITH COENZYME A AND PROCESSED MICROCIN C7 ANTIBI ESCHERICHIA COLI MICROCIN C7 ACETYLTRANSFERASE SELF IMMUNITY RESISTANCE ACOENZYME A TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR MICROCIN C7 INACTIVATION BY TH ACETYLTRANSFERASE. J.BIOL.CHEM. V. 286 21295 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7MC A:500;
B:500;
Valid;
Valid;
none;
none;
submit data
560.455 C19 H29 N8 O10 P CC(=O...
COA A:400;
B:400;
Valid;
Valid;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R96 1.3 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MICROCIN C7 SELF IMMUNITY ACETYLTRANSFE IN COMPLEX WITH ACETYL-COA AND AMP ESCHERICHIA COLI MICROCIN C7 ACETYLTRANSFERASE SELF IMMUNITY RESISTANCE ACOENZYME A TRANSFERASE
Ref.: STRUCTURAL BASIS FOR MICROCIN C7 INACTIVATION BY TH ACETYLTRANSFERASE. J.BIOL.CHEM. V. 286 21295 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1579 families.
1 3R95 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 3R9E - DSZ C14 H19 N7 O9 S c1nc(c2c(n....
3 3R9G - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 3R9F - GSU C15 H21 N7 O9 S c1nc(c2c(n....
5 3R96 Kd = 1.03 mM AMP C10 H14 N5 O7 P c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1312 families.
1 3R95 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 3R9E - DSZ C14 H19 N7 O9 S c1nc(c2c(n....
3 3R9G - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 3R9F - GSU C15 H21 N7 O9 S c1nc(c2c(n....
5 3R96 Kd = 1.03 mM AMP C10 H14 N5 O7 P c1nc(c2c(n....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 3R95 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 3R9E - DSZ C14 H19 N7 O9 S c1nc(c2c(n....
3 3R9G - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 3R9F - GSU C15 H21 N7 O9 S c1nc(c2c(n....
5 3R96 Kd = 1.03 mM AMP C10 H14 N5 O7 P c1nc(c2c(n....
6 1S7N - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7MC; Similar ligands found: 242
No: Ligand ECFP6 Tc MDL keys Tc
1 7MC 1 1
2 7MD 0.771429 0.975309
3 XAH 0.537815 0.904762
4 AMO 0.535088 0.901235
5 A 0.534653 0.817073
6 AMP 0.534653 0.817073
7 45A 0.533981 0.819277
8 ABM 0.533981 0.819277
9 KG4 0.53271 0.865854
10 TXA 0.529915 0.878049
11 CA0 0.523364 0.865854
12 5AL 0.522523 0.876543
13 WAQ 0.521368 0.902439
14 LAD 0.521368 0.926829
15 A2D 0.519231 0.841463
16 B4P 0.518868 0.841463
17 ADP 0.518868 0.841463
18 AP5 0.518868 0.841463
19 8LQ 0.517544 0.878049
20 1ZZ 0.516949 0.882353
21 ADP MG 0.514019 0.817073
22 PRX 0.513761 0.843373
23 ANP 0.513514 0.843373
24 8LH 0.513274 0.878049
25 9ZA 0.513043 0.857143
26 9ZD 0.513043 0.857143
27 MYR AMP 0.512605 0.860465
28 AP2 0.509434 0.833333
29 BA3 0.509434 0.841463
30 A12 0.509434 0.833333
31 M33 0.509259 0.853659
32 AU1 0.509259 0.843373
33 APC MG 0.509091 0.797619
34 8LE 0.508929 0.845238
35 DSZ 0.508621 0.802198
36 ATP 0.504587 0.841463
37 HEJ 0.504587 0.841463
38 DAL AMP 0.504348 0.853659
39 AHX 0.504274 0.891566
40 NB8 0.504202 0.891566
41 APC 0.5 0.833333
42 ACQ 0.5 0.843373
43 AT4 0.5 0.811765
44 8QN 0.5 0.876543
45 GAP 0.5 0.865854
46 AN2 0.5 0.853659
47 5SV 0.5 0.847059
48 SRA 0.5 0.77907
49 SRP 0.5 0.901235
50 SON 0.5 0.855422
51 AQP 0.5 0.841463
52 5FA 0.5 0.841463
53 4AD 0.495726 0.890244
54 PAJ 0.495726 0.858824
55 ATP MG 0.495495 0.817073
56 ADP PO3 0.495495 0.817073
57 ADX 0.495413 0.766667
58 YAP 0.491803 0.86747
59 3OD 0.491667 0.888889
60 MAP 0.491379 0.823529
61 2SA 0.491228 0.878049
62 ACP 0.490909 0.843373
63 50T 0.490909 0.809524
64 OAD 0.487395 0.888889
65 6YZ 0.486957 0.843373
66 TAT 0.486726 0.811765
67 T99 0.486726 0.811765
68 APR 0.486486 0.864198
69 AR6 0.486486 0.864198
70 TYR AMP 0.483871 0.845238
71 PR8 0.483333 0.939024
72 KAA 0.483333 0.815217
73 B5V 0.483333 0.833333
74 52H 0.482759 0.744681
75 54H 0.482759 0.752688
76 VMS 0.482759 0.752688
77 AGS 0.482143 0.802326
78 ADV 0.482143 0.855422
79 AD9 0.482143 0.821429
80 RBY 0.482143 0.855422
81 SAP 0.482143 0.802326
82 FYA 0.479339 0.853659
83 ME8 0.479339 0.860465
84 PTJ 0.479339 0.825581
85 DLL 0.478992 0.853659
86 TSB 0.478632 0.78022
87 A5A 0.478261 0.769231
88 9X8 0.475 0.845238
89 OZV 0.474576 0.841463
90 OOB 0.474576 0.853659
91 AYB 0.473684 0.917647
92 S4M 0.472222 0.752809
93 GSU 0.471074 0.802198
94 HQG 0.470085 0.853659
95 OMR 0.469231 0.894118
96 B5Y 0.467742 0.845238
97 FA5 0.467742 0.878049
98 COD 0.466667 0.896552
99 00A 0.466667 0.813953
100 A22 0.466102 0.831325
101 53H 0.466102 0.744681
102 YLB 0.465649 0.928571
103 ADP ALF 0.465517 0.761364
104 ALF ADP 0.465517 0.761364
105 ATF 0.465517 0.811765
106 YLP 0.465116 0.951807
107 48N 0.465116 0.891566
108 G5A 0.464912 0.802198
109 ARG AMP 0.464567 0.872093
110 YSA 0.464 0.763441
111 5AS 0.463636 0.782609
112 3UK 0.46281 0.843373
113 LMS 0.462264 0.747253
114 25A 0.462185 0.819277
115 ADP VO4 0.461538 0.809524
116 VO4 ADP 0.461538 0.809524
117 SSA 0.461538 0.802198
118 NAI 0.461538 0.813953
119 6V0 0.461538 0.825581
120 A A 0.459016 0.797619
121 IOT 0.458647 0.895349
122 LSS 0.458333 0.765957
123 A3R 0.458333 0.902439
124 NSS 0.458333 0.782609
125 A1R 0.458333 0.902439
126 LAQ 0.457364 0.83908
127 M2T 0.456311 0.662921
128 ATP A 0.456 0.807229
129 ATP A A A 0.456 0.807229
130 B5M 0.456 0.845238
131 JB6 0.455285 0.835294
132 BIS 0.455285 0.835294
133 YLC 0.454545 0.927711
134 NVA LMS 0.454545 0.776596
135 LPA AMP 0.453846 0.818182
136 5CA 0.453782 0.802198
137 AOC 0.453704 0.714286
138 GA7 0.453125 0.855422
139 25L 0.451613 0.831325
140 LEU LMS 0.45082 0.757895
141 NAX 0.450382 0.848837
142 TAD 0.449612 0.816092
143 S7M 0.449153 0.738636
144 F2R 0.448529 0.905882
145 9SN 0.448 0.804598
146 TYM 0.44697 0.878049
147 TXE 0.44697 0.857143
148 ADQ 0.446281 0.865854
149 AHZ 0.446154 0.818182
150 AP0 0.443609 0.804598
151 BT5 0.442029 0.852273
152 4UU 0.44186 0.823529
153 AR6 AR6 0.44186 0.819277
154 8X1 0.441667 0.795699
155 CNA 0.441176 0.855422
156 YLY 0.439716 0.940476
157 NXX 0.439394 0.855422
158 4UW 0.439394 0.837209
159 TXD 0.439394 0.857143
160 DND 0.439394 0.855422
161 ADP BMA 0.439024 0.843373
162 80F 0.438849 0.820225
163 5X8 0.438596 0.746988
164 H1Q 0.438596 0.785714
165 4UV 0.4375 0.823529
166 AMP DBH 0.4375 0.8
167 WSA 0.43609 0.771739
168 5N5 0.435644 0.753086
169 P5A 0.435484 0.826087
170 J4G 0.435484 0.890244
171 BTX 0.434783 0.840909
172 YLA 0.433824 0.905882
173 SXZ 0.432 0.758621
174 5CD 0.431373 0.698795
175 AFH 0.430769 0.837209
176 ADN 0.43 0.753086
177 RAB 0.43 0.753086
178 XYA 0.43 0.753086
179 3DH 0.429907 0.694118
180 GTA 0.427481 0.797753
181 DQV 0.427481 0.853659
182 DSH 0.427273 0.77381
183 FB0 0.426667 0.88764
184 SFG 0.426087 0.756098
185 AF3 ADP 3PG 0.425373 0.795455
186 SMM 0.425 0.733333
187 MTA 0.424528 0.694118
188 SAM 0.423729 0.719101
189 NAQ 0.423611 0.804598
190 ADJ 0.423358 0.850575
191 T5A 0.423358 0.840909
192 8PZ 0.421875 0.782609
193 N0B 0.42069 0.905882
194 9K8 0.420635 0.686869
195 7D5 0.420561 0.764706
196 G5P 0.419847 0.804598
197 6MZ 0.419643 0.807229
198 EP4 0.419048 0.697674
199 SA8 0.418803 0.755814
200 A3D 0.41844 0.843373
201 6RE 0.418182 0.744186
202 UP5 0.41791 0.823529
203 A4D 0.417476 0.731707
204 A3P 0.415929 0.817073
205 DTA 0.415094 0.686047
206 EAD 0.414966 0.827586
207 649 0.414815 0.787234
208 NAJ PYZ 0.413793 0.75
209 G3A 0.412214 0.804598
210 4TC 0.411765 0.825581
211 6IA 0.411765 0.837209
212 DZD 0.411348 0.858824
213 J7C 0.410714 0.752941
214 KOY 0.410448 0.761905
215 A4P 0.408759 0.802198
216 EEM 0.408333 0.719101
217 AAT 0.408333 0.755814
218 62X 0.408 0.772727
219 GJV 0.40708 0.755814
220 7D3 0.40708 0.788235
221 NAE 0.406897 0.823529
222 PAP 0.40678 0.829268
223 4YB 0.406015 0.784946
224 NAJ PZO 0.405594 0.784091
225 CMX 0.405405 0.908046
226 7D4 0.405172 0.788235
227 K15 0.404762 0.790698
228 NAD 0.404255 0.831325
229 AMP NAD 0.404255 0.831325
230 4TA 0.404255 0.808989
231 MAO 0.403509 0.784091
232 A2P 0.403509 0.804878
233 SAI 0.403361 0.741176
234 SAH 0.403361 0.75
235 NEC 0.401786 0.731707
236 A3G 0.401786 0.802469
237 A3T 0.401709 0.777778
238 8Q2 0.40146 0.757895
239 V3L 0.4 0.841463
240 0UM 0.4 0.809524
241 HAX 0.4 0.88764
242 3AM 0.4 0.804878
Ligand no: 2; Ligand: COA; Similar ligands found: 233
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 30N 0.871795 0.913979
7 AMX 0.871795 0.988235
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FCX 0.857143 0.94382
12 FAM 0.857143 0.954545
13 ACO 0.857143 0.965909
14 HAX 0.85 0.954545
15 FYN 0.842975 1
16 3KK 0.842975 0.977012
17 YZS 0.836066 0.885417
18 MCD 0.836066 0.954545
19 KGP 0.836066 0.885417
20 CA6 0.836066 0.885417
21 OXK 0.836066 0.977012
22 COK 0.836066 0.977012
23 SOP 0.836066 0.977012
24 1VU 0.829268 0.965909
25 CO6 0.829268 0.977012
26 CMC 0.829268 0.977012
27 NMX 0.829268 0.903226
28 CAJ 0.822581 0.954545
29 SCD 0.822581 0.976744
30 2MC 0.822581 0.934066
31 2CP 0.81746 0.965909
32 MLC 0.816 0.977012
33 A1S 0.816 0.977012
34 1HE 0.816 0.955056
35 BCO 0.816 0.977012
36 IVC 0.816 0.988372
37 3HC 0.816 0.988372
38 KGJ 0.816 0.893617
39 COD 0.810345 0.988235
40 YE1 0.809524 0.965517
41 MCA 0.809524 0.965909
42 LCV 0.809524 0.876289
43 SO5 0.809524 0.876289
44 CAA 0.809524 0.988372
45 COO 0.809524 0.977012
46 SCA 0.80315 0.977012
47 YXR 0.80315 0.885417
48 MC4 0.80315 0.923913
49 YXS 0.80315 0.885417
50 IRC 0.796875 0.988372
51 COF 0.796875 0.955056
52 KFV 0.796875 0.894737
53 2KQ 0.796875 0.955056
54 3CP 0.796875 0.977012
55 1GZ 0.796875 0.965909
56 CA8 0.796875 0.885417
57 HGG 0.796875 0.977012
58 BYC 0.796875 0.977012
59 KGA 0.796875 0.884211
60 COW 0.796875 0.965909
61 4CA 0.790698 0.965909
62 BCA 0.790698 0.965909
63 FAQ 0.790698 0.977012
64 HXC 0.784615 0.955056
65 GRA 0.784615 0.977012
66 1CV 0.781955 0.977012
67 TGC 0.778626 0.965909
68 2NE 0.772727 0.955056
69 CO8 0.772727 0.955056
70 S0N 0.772727 0.954545
71 CIC 0.772727 0.977012
72 1CZ 0.772727 0.965909
73 UCC 0.766917 0.955056
74 DCC 0.766917 0.955056
75 ST9 0.766917 0.955056
76 5F9 0.766917 0.955056
77 MFK 0.766917 0.955056
78 4CO 0.766917 0.965909
79 0FQ 0.766917 0.977012
80 MYA 0.766917 0.955056
81 0ET 0.761194 0.955056
82 01A 0.761194 0.934066
83 CS8 0.755556 0.944444
84 WCA 0.755556 0.955056
85 NHW 0.75 0.955056
86 HDC 0.75 0.955056
87 4KX 0.75 0.944444
88 UOQ 0.75 0.955056
89 NHM 0.75 0.955056
90 MRS 0.744526 0.955056
91 MRR 0.744526 0.955056
92 HFQ 0.744526 0.955056
93 YNC 0.73913 0.965909
94 J5H 0.73913 0.977012
95 DAK 0.73913 0.944444
96 COA FLC 0.736 0.965116
97 8Z2 0.733813 0.944444
98 NHQ 0.723404 0.988372
99 F8G 0.715278 0.913979
100 1HA 0.713287 0.955056
101 01K 0.708333 0.977012
102 COT 0.703448 0.977012
103 CCQ 0.695652 0.934066
104 CA3 0.693878 0.977012
105 7L1 0.692308 0.965909
106 CA5 0.671053 0.934066
107 93P 0.666667 0.965909
108 UCA 0.666667 0.955056
109 CO7 0.664234 0.977012
110 N9V 0.647887 0.922222
111 93M 0.64557 0.965909
112 OXT 0.634146 0.913979
113 4BN 0.607143 0.913979
114 5TW 0.607143 0.913979
115 PAP 0.603604 0.811765
116 JBT 0.598837 0.894737
117 BSJ 0.592814 0.944444
118 HMG 0.581081 0.943182
119 COA PLM 0.573333 0.922222
120 PLM COA 0.573333 0.922222
121 A3P 0.54955 0.8
122 PPS 0.547009 0.752688
123 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
124 0WD 0.521739 0.788889
125 SFC 0.490683 0.955056
126 RFC 0.490683 0.955056
127 191 0.490196 0.865979
128 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
129 3AM 0.482143 0.788235
130 PTJ 0.48062 0.872093
131 4PS 0.477477 0.682353
132 A22 0.468254 0.813953
133 A2D 0.465517 0.802326
134 PUA 0.462585 0.820225
135 PAJ 0.460938 0.883721
136 HQG 0.460317 0.813953
137 SAP 0.459016 0.806818
138 ATR 0.459016 0.8
139 AGS 0.459016 0.806818
140 3OD 0.458015 0.825581
141 ADP 0.453782 0.823529
142 9BG 0.451389 0.788889
143 A2R 0.448819 0.813953
144 8LE 0.448 0.848837
145 BA3 0.445378 0.802326
146 NA7 0.442748 0.858824
147 OAD 0.442748 0.825581
148 HEJ 0.442623 0.823529
149 ATP 0.442623 0.823529
150 B4P 0.441667 0.802326
151 AP5 0.441667 0.802326
152 AQP 0.439024 0.823529
153 2A5 0.439024 0.847059
154 5FA 0.439024 0.823529
155 AR6 0.439024 0.802326
156 APR 0.439024 0.802326
157 AN2 0.438017 0.813953
158 AT4 0.438017 0.816092
159 48N 0.435714 0.808989
160 M33 0.434426 0.813953
161 8LQ 0.434109 0.837209
162 9X8 0.431818 0.806818
163 SRP 0.429688 0.837209
164 ANP 0.428571 0.804598
165 ADQ 0.427481 0.804598
166 YLB 0.426573 0.908046
167 YLP 0.425532 0.886364
168 5AL 0.425197 0.813953
169 7D3 0.425 0.793103
170 AD9 0.424 0.804598
171 APU 0.423611 0.786517
172 7D4 0.422764 0.793103
173 CA0 0.422764 0.804598
174 25L 0.422222 0.813953
175 ATF 0.421875 0.795455
176 F2R 0.421769 0.865169
177 NJP 0.421769 0.806818
178 A2P 0.421488 0.788235
179 A A A 0.421053 0.813953
180 8QN 0.419847 0.813953
181 PNS 0.419643 0.682353
182 ACP 0.419355 0.825581
183 KG4 0.419355 0.804598
184 8LH 0.418605 0.837209
185 J4G 0.41791 0.848837
186 NDP 0.417808 0.788889
187 ACQ 0.417323 0.825581
188 A1R 0.416667 0.882353
189 ATP A A A 0.416058 0.770115
190 ATP A 0.416058 0.770115
191 AMP 0.415254 0.8
192 A 0.415254 0.8
193 FYA 0.414815 0.813953
194 TXA 0.414815 0.816092
195 1ZZ 0.414815 0.842697
196 NB8 0.414815 0.808989
197 00A 0.413534 0.758242
198 DLL 0.413534 0.793103
199 AHX 0.413534 0.829545
200 PAX 0.412903 0.793478
201 DQV 0.411348 0.813953
202 OMR 0.409722 0.853933
203 9ZD 0.409091 0.818182
204 OOB 0.409091 0.793103
205 25A 0.409091 0.802326
206 9ZA 0.409091 0.818182
207 NPW 0.408163 0.822222
208 6YZ 0.407692 0.825581
209 A A 0.407407 0.781609
210 WAQ 0.407407 0.860465
211 TAT 0.40625 0.816092
212 T99 0.40625 0.816092
213 A3R 0.406015 0.882353
214 AMO 0.406015 0.837209
215 4AD 0.406015 0.827586
216 B5Y 0.405797 0.786517
217 YAP 0.405797 0.806818
218 FA5 0.405797 0.816092
219 TXP 0.405405 0.829545
220 ABM 0.404959 0.781609
221 45A 0.404959 0.781609
222 PRX 0.404762 0.825581
223 BIS 0.404412 0.818182
224 ME8 0.404412 0.842697
225 AFH 0.404255 0.78022
226 J7V 0.403846 0.778947
227 LQJ 0.402878 0.781609
228 NAI 0.402778 0.777778
229 ODP 0.402685 0.78022
230 DAL AMP 0.401515 0.793103
231 SRA 0.4 0.784091
232 ADX 0.4 0.752688
233 AU1 0.4 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R96; Ligand: ACO; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3r96.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZW5 COA 4.25532
2 2ZW5 COA 4.25532
3 6EDV COA 11.7021
Pocket No.: 2; Query (leader) PDB : 3R96; Ligand: AMP; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 3r96.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZW5 COA 4.25532
2 2ZW5 COA 4.25532
3 6EDV COA 11.7021
Pocket No.: 3; Query (leader) PDB : 3R96; Ligand: AMP; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 3r96.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZW5 COA 4.25532
2 2ZW5 COA 4.25532
3 6EDV COA 11.7021
Pocket No.: 4; Query (leader) PDB : 3R96; Ligand: ACO; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 3r96.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZW5 COA 4.25532
2 2ZW5 COA 4.25532
3 6EDV COA 11.7021
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