Receptor
PDB id Resolution Class Description Source Keywords
1M4G 1.8 Å EC: 2.3.1.- AMINOGLYCOSIDE 2'-N-ACETYLTRANSFERASE FROM MYCOBACTERIUM TUB COMPLEX WITH COENZYME A AND RIBOSTAMYCIN MYCOBACTERIUM TUBERCULOSIS COA BINDING MOTIF TRANSFERASE
Ref.: AMINOGLYCOSIDE 2'-N-ACETYLTRANSFERASE FROM MYCOBACT TUBERCULOSIS IN COMPLEX WITH COENZYME A AND AMINOGL SUBSTRATES. NAT.STRUCT.BIOL. V. 9 653 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:502;
B:503;
Valid;
Valid;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
PAP B:600;
B:601;
Valid;
Valid;
none;
none;
submit data
507.181 C10 H16 N5 O13 P3 c1nc(...
RIO A:500;
B:501;
Valid;
Valid;
none;
none;
submit data
454.473 C17 H34 N4 O10 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1M4I 1.5 Å EC: 2.3.1.- AMINOGLYCOSIDE 2'-N-ACETYLTRANSFERASE FROM MYCOBACTERIUM TUB COMPLEX WITH COENZYME A AND KANAMYCIN A MYCOBACTERIUM TUBERCULOSIS COA BINDING MOTIF TRANSFERASE
Ref.: AMINOGLYCOSIDE 2'-N-ACETYLTRANSFERASE FROM MYCOBACT TUBERCULOSIS IN COMPLEX WITH COENZYME A AND AMINOGL SUBSTRATES. NAT.STRUCT.BIOL. V. 9 653 2002
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 1M4D - PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1M4I - KAN C18 H36 N4 O11 C1[C@H]([C....
3 1M4G - PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 1M4D - PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1M4I - KAN C18 H36 N4 O11 C1[C@H]([C....
3 1M4G - PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 1M4D - PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 1M4I - KAN C18 H36 N4 O11 C1[C@H]([C....
3 1M4G - PAP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Ligand no: 2; Ligand: PAP; Similar ligands found: 427
No: Ligand ECFP6 Tc MDL keys Tc
1 PAP 1 1
2 A3P 0.835616 0.985507
3 PPS 0.810127 0.884615
4 3AM 0.72973 0.942857
5 ADP 0.708861 0.985714
6 ATR 0.707317 0.985507
7 7D3 0.683544 0.917808
8 2A5 0.674699 0.931507
9 ATP 0.642857 0.985714
10 HEJ 0.642857 0.985714
11 5FA 0.635294 0.985714
12 AQP 0.635294 0.985714
13 A2D 0.62963 0.957747
14 AP5 0.626506 0.957747
15 B4P 0.626506 0.957747
16 0WD 0.622642 0.907895
17 AN2 0.619048 0.971831
18 A22 0.615385 0.971831
19 DCA 0.614679 0.811765
20 ETB 0.614679 0.821429
21 BA3 0.614458 0.957747
22 7D4 0.611765 0.917808
23 SAP 0.609195 0.932432
24 AGS 0.609195 0.932432
25 0T1 0.603604 0.811765
26 COA 0.603604 0.811765
27 AT4 0.6 0.945205
28 9BG 0.598131 0.907895
29 ANP 0.595506 0.958333
30 ACQ 0.595506 0.958333
31 A2P 0.595238 0.971014
32 PUA 0.594595 0.896104
33 6YZ 0.593407 0.958333
34 M33 0.593023 0.944444
35 A 0.592593 0.957143
36 AMP 0.592593 0.957143
37 A A A 0.589474 0.891892
38 30N 0.587719 0.741935
39 AMX 0.587719 0.821429
40 COS 0.587719 0.793103
41 CAO 0.587719 0.784091
42 2AM 0.5875 0.957143
43 HQG 0.586957 0.971831
44 A2R 0.586957 0.971831
45 DAT 0.586207 0.917808
46 ACP 0.586207 0.958333
47 SCO 0.582609 0.811765
48 CMX 0.582609 0.811765
49 AV2 0.582418 0.930556
50 AR6 0.579545 0.957747
51 APR 0.579545 0.957747
52 T99 0.577778 0.945205
53 TAT 0.577778 0.945205
54 ACO 0.577586 0.784091
55 FCX 0.577586 0.784091
56 FAM 0.577586 0.793103
57 ATP A 0.575758 0.916667
58 ATP A A A 0.575758 0.916667
59 APU 0.575472 0.906667
60 7D5 0.575 0.890411
61 AD9 0.573034 0.958333
62 HAX 0.57265 0.793103
63 NMX 0.571429 0.75
64 25L 0.571429 0.971831
65 ADQ 0.568421 0.931507
66 3KK 0.567797 0.793103
67 FYN 0.567797 0.811765
68 A A 0.56701 0.930556
69 COK 0.563025 0.793103
70 SOP 0.563025 0.793103
71 CA6 0.563025 0.71875
72 MCD 0.563025 0.793103
73 OXK 0.563025 0.793103
74 YZS 0.563025 0.71875
75 KGP 0.563025 0.71875
76 KGJ 0.561983 0.741935
77 APC 0.561798 0.945205
78 CMC 0.558333 0.793103
79 1VU 0.558333 0.784091
80 CO6 0.558333 0.793103
81 CA0 0.556818 0.931507
82 ADX 0.556818 0.860759
83 NA7 0.556701 0.945205
84 LQJ 0.554455 0.930556
85 SCD 0.553719 0.811765
86 2MC 0.553719 0.758242
87 CAJ 0.553719 0.793103
88 ABM 0.552941 0.90411
89 45A 0.552941 0.90411
90 MC4 0.552846 0.75
91 50T 0.550562 0.944444
92 KG4 0.550562 0.931507
93 A1S 0.54918 0.793103
94 BCO 0.54918 0.793103
95 IVC 0.54918 0.802326
96 MLC 0.54918 0.793103
97 1HE 0.54918 0.775281
98 3HC 0.54918 0.802326
99 ATF 0.548387 0.945205
100 KFV 0.548387 0.726316
101 KGA 0.548387 0.734043
102 SRA 0.547619 0.905405
103 G3D 0.547368 0.918919
104 ADP MG 0.545455 0.929577
105 3OD 0.545455 0.931507
106 YE1 0.544715 0.802326
107 COO 0.544715 0.793103
108 CAA 0.544715 0.802326
109 LCV 0.544715 0.71134
110 MCA 0.544715 0.784091
111 SO5 0.544715 0.71134
112 PRX 0.544444 0.88
113 25A 0.541667 0.957747
114 SCA 0.540323 0.793103
115 YXR 0.540323 0.71875
116 YXS 0.540323 0.71875
117 2CP 0.540323 0.784091
118 AP2 0.54023 0.945205
119 A12 0.54023 0.945205
120 ADN 0.539474 0.830986
121 RAB 0.539474 0.830986
122 XYA 0.539474 0.830986
123 AU1 0.539326 0.958333
124 HGG 0.536 0.793103
125 2KQ 0.536 0.775281
126 3CP 0.536 0.793103
127 CA8 0.536 0.71875
128 BYC 0.536 0.793103
129 1GZ 0.536 0.784091
130 IRC 0.536 0.802326
131 COF 0.536 0.775281
132 COW 0.536 0.784091
133 PAX 0.533898 0.839506
134 4CA 0.531746 0.784091
135 FAQ 0.531746 0.793103
136 BCA 0.531746 0.784091
137 CCQ 0.53125 0.758242
138 00A 0.530612 0.87013
139 OVE 0.529412 0.917808
140 GRA 0.527559 0.793103
141 HXC 0.527559 0.775281
142 DTP 0.526882 0.917808
143 3AT 0.526882 0.985714
144 SRP 0.526316 0.893333
145 OZV 0.525773 0.957747
146 OOB 0.525773 0.917808
147 OAD 0.525253 0.931507
148 9X8 0.525253 0.906667
149 TGC 0.523438 0.784091
150 ADP PO3 0.521739 0.929577
151 ATP MG 0.521739 0.929577
152 APC MG 0.521739 0.90411
153 5AL 0.521277 0.917808
154 8LE 0.521277 0.881579
155 A3R 0.520408 0.894737
156 A1R 0.520408 0.894737
157 CO8 0.51938 0.775281
158 S0N 0.51938 0.793103
159 CIC 0.51938 0.793103
160 1CZ 0.51938 0.784091
161 2NE 0.51938 0.775281
162 MAP 0.515464 0.932432
163 8LQ 0.515464 0.893333
164 UCC 0.515385 0.775281
165 ST9 0.515385 0.775281
166 5F9 0.515385 0.775281
167 DCC 0.515385 0.775281
168 MFK 0.515385 0.775281
169 MYA 0.515385 0.775281
170 0FQ 0.515385 0.793103
171 4CO 0.515385 0.784091
172 DLL 0.515152 0.917808
173 0ET 0.51145 0.775281
174 01A 0.51145 0.758242
175 GAP 0.510638 0.88
176 ADP VO4 0.510417 0.917808
177 VO4 ADP 0.510417 0.917808
178 8LH 0.510417 0.893333
179 ADP BMA 0.51 0.905405
180 N9V 0.507692 0.784091
181 WCA 0.507576 0.775281
182 CS8 0.507576 0.766667
183 1CV 0.507576 0.793103
184 RBY 0.505376 0.918919
185 ADV 0.505376 0.918919
186 PAJ 0.50505 0.871795
187 AMO 0.50505 0.918919
188 UOQ 0.503759 0.775281
189 NHW 0.503759 0.775281
190 4KX 0.503759 0.766667
191 NHM 0.503759 0.775281
192 HDC 0.503759 0.775281
193 FA5 0.5 0.893333
194 ALF ADP 0.5 0.857143
195 MRS 0.5 0.775281
196 HFQ 0.5 0.775281
197 BIS 0.5 0.92
198 12D 0.5 0.795181
199 ADP ALF 0.5 0.857143
200 MRR 0.5 0.775281
201 FYA 0.5 0.891892
202 YNC 0.496296 0.784091
203 J5H 0.496296 0.793103
204 DAK 0.496296 0.766667
205 A C A C 0.495726 0.835443
206 G A A A 0.495652 0.858974
207 3UK 0.49505 0.905405
208 8QN 0.494949 0.917808
209 5SV 0.494949 0.835443
210 V3L 0.494737 0.957747
211 SON 0.494505 0.918919
212 8Z2 0.492647 0.766667
213 A U 0.491071 0.857143
214 DQV 0.490741 0.944444
215 B5V 0.490196 0.893333
216 LAD 0.490196 0.848101
217 WAQ 0.490196 0.87013
218 4AD 0.49 0.906667
219 5N5 0.4875 0.805556
220 7D7 0.487179 0.753425
221 NJP 0.486957 0.932432
222 B5Y 0.485714 0.881579
223 YAP 0.485714 0.881579
224 NHQ 0.485507 0.802326
225 1ZZ 0.485437 0.82716
226 PTJ 0.485437 0.883117
227 ME8 0.485437 0.82716
228 NB8 0.485437 0.883117
229 AHX 0.485149 0.883117
230 U A C C 0.483051 0.846154
231 LMS 0.482759 0.814815
232 A G 0.482759 0.87013
233 NPW 0.482456 0.873418
234 NDP 0.482456 0.907895
235 5CD 0.481481 0.791667
236 G5P 0.481481 0.907895
237 AFH 0.481481 0.871795
238 A4D 0.481481 0.805556
239 9ZD 0.48 0.894737
240 9ZA 0.48 0.894737
241 COA FLC 0.479339 0.77907
242 DDS 0.479167 0.890411
243 U A G G 0.478632 0.87013
244 1HA 0.478571 0.775281
245 UP5 0.477477 0.906667
246 9SN 0.47619 0.858974
247 PR8 0.475728 0.8375
248 G4P 0.475248 0.918919
249 01K 0.475177 0.793103
250 ODP 0.474138 0.896104
251 ITT 0.473118 0.929577
252 G3A 0.472222 0.907895
253 A3G 0.47191 0.786667
254 DA 0.47191 0.890411
255 D5M 0.47191 0.890411
256 COT 0.471831 0.793103
257 F8G 0.471831 0.741935
258 B5M 0.471698 0.881579
259 J7V 0.471545 0.821429
260 TXA 0.471154 0.918919
261 APC G U 0.470588 0.846154
262 DAL AMP 0.47 0.891892
263 48N 0.468468 0.883117
264 PO4 PO4 A A A A PO4 0.466019 0.915493
265 NZQ 0.465517 0.896104
266 TXP 0.465517 0.907895
267 CA3 0.465278 0.793103
268 NXX 0.464286 0.918919
269 128 0.464286 0.785714
270 EP4 0.464286 0.74026
271 NAX 0.464286 0.860759
272 NAI 0.464286 0.894737
273 DND 0.464286 0.918919
274 GTA 0.463636 0.873418
275 4UV 0.462963 0.881579
276 J4G 0.461538 0.906667
277 6RE 0.460674 0.746835
278 101 0.460674 0.890411
279 OMR 0.460177 0.839506
280 TYM 0.460177 0.893333
281 LAQ 0.459459 0.82716
282 6AD 0.459184 0.896104
283 DTA 0.458824 0.773333
284 M2T 0.458824 0.721519
285 XNP 0.457627 0.884615
286 T5A 0.456897 0.829268
287 139 0.456897 0.860759
288 AP0 0.45614 0.883117
289 4TC 0.45614 0.883117
290 UPA 0.45614 0.894737
291 U A A U 0.456 0.894737
292 5AD 0.455696 0.732394
293 AOC 0.455556 0.808219
294 GGZ 0.455446 0.835443
295 YLP 0.455357 0.807229
296 4UU 0.454545 0.881579
297 XAH 0.453704 0.82716
298 MTA 0.453488 0.76
299 A4P 0.452174 0.831325
300 5AS 0.451613 0.767442
301 NAP 0.451613 0.931507
302 TXD 0.451327 0.894737
303 4UW 0.451327 0.848101
304 6V0 0.451327 0.883117
305 Y3J 0.451219 0.712329
306 CA5 0.449664 0.758242
307 ZAS 0.449438 0.753247
308 F2R 0.449153 0.851852
309 DG1 0.448 0.907895
310 1DG 0.448 0.907895
311 TAP 0.448 0.894737
312 TXE 0.447368 0.894737
313 7DD 0.446809 0.971429
314 A3S 0.446809 0.797297
315 93P 0.446667 0.784091
316 UCA 0.446667 0.775281
317 NO7 0.445545 0.918919
318 COD 0.445378 0.8
319 NAD 0.445378 0.917808
320 NA0 0.444444 0.918919
321 3DH 0.443182 0.76
322 AR6 AR6 0.441441 0.90411
323 GA7 0.441441 0.893333
324 CNA 0.440678 0.918919
325 NEC 0.43956 0.733333
326 MYR AMP 0.439252 0.804878
327 TM1 0.439252 0.783133
328 HFD 0.438776 0.932432
329 JSQ 0.438776 0.932432
330 A U C C 0.438462 0.835443
331 A3D 0.438017 0.905405
332 5X8 0.4375 0.75
333 A3T 0.4375 0.808219
334 H1Q 0.4375 0.890411
335 V1N 0.436364 0.90411
336 AMP DBH 0.436364 0.88
337 TYR AMP 0.436364 0.857143
338 A G U 0.43609 0.82716
339 NAE 0.435484 0.881579
340 AS 0.434783 0.844156
341 J7C 0.434783 0.75641
342 7L1 0.433071 0.784091
343 93M 0.432258 0.784091
344 ADJ 0.432203 0.839506
345 YLB 0.431034 0.807229
346 YLC 0.431034 0.82716
347 S4M 0.430108 0.655172
348 0O2 0.429907 0.918919
349 JB6 0.429907 0.87013
350 ANZ 0.428571 0.810127
351 OXT 0.428571 0.741935
352 3AD 0.428571 0.816901
353 A5D 0.428571 0.773333
354 NVA 2AD 0.428571 0.746835
355 ZID 0.428571 0.905405
356 80F 0.42623 0.829268
357 MAO 0.425532 0.746988
358 G5A 0.424242 0.767442
359 N5O 0.423913 0.75
360 DSH 0.423913 0.7125
361 IOT 0.423729 0.819277
362 2VA 0.42268 0.786667
363 SFG 0.42268 0.736842
364 EAD 0.421875 0.860759
365 AHZ 0.421053 0.804878
366 NAQ 0.420635 0.858974
367 3NZ 0.420561 0.769231
368 HMG 0.42029 0.761364
369 A G U U 0.42029 0.82716
370 YLA 0.420168 0.807229
371 A3N 0.419355 0.773333
372 CPA 0.418803 0.814815
373 DZD 0.418033 0.871795
374 CO7 0.41791 0.793103
375 103 0.417582 0.849315
376 ACK 0.417582 0.873239
377 QQY 0.417582 0.826667
378 LPA AMP 0.417391 0.804878
379 9K8 0.416667 0.703297
380 AYB 0.416667 0.797619
381 ZZB 0.416667 0.783133
382 C1Z 0.416667 0.918919
383 BSJ 0.416149 0.766667
384 ARG AMP 0.415929 0.817073
385 7MD 0.415929 0.85
386 GJV 0.414894 0.7375
387 N5A 0.414894 0.723684
388 COA PLM 0.414286 0.744444
389 PLM COA 0.414286 0.744444
390 ZDA 0.414141 0.876712
391 SA8 0.414141 0.695122
392 TSB 0.413462 0.807229
393 D3Y 0.413462 0.776316
394 TAD 0.412281 0.871795
395 A5A 0.411765 0.795181
396 HDV 0.411765 0.905405
397 U A 0.41129 0.894737
398 A6D 0.411215 0.710843
399 AF3 ADP 3PG 0.410256 0.825
400 SAI 0.41 0.721519
401 VRT 0.41 0.75641
402 SO8 0.41 0.776316
403 SAH 0.41 0.730769
404 P1H 0.409091 0.839506
405 NDE 0.409091 0.918919
406 SSA 0.407767 0.788235
407 SMM 0.407767 0.674419
408 7MC 0.40678 0.829268
409 QQX 0.406593 0.815789
410 BT5 0.406504 0.819277
411 5TW 0.406061 0.741935
412 4BN 0.406061 0.741935
413 SAM 0.405941 0.678571
414 OZP 0.405172 0.716049
415 M24 0.404762 0.8375
416 6FA 0.404412 0.829268
417 IMO 0.404255 0.915493
418 7DT 0.40404 0.971429
419 52H 0.403846 0.767442
420 54H 0.403846 0.776471
421 VMS 0.403846 0.776471
422 NDC 0.402985 0.858974
423 A7D 0.402062 0.763158
424 EEM 0.401961 0.678571
425 53H 0.4 0.767442
426 8X1 0.4 0.741573
427 5CA 0.4 0.788235
Ligand no: 3; Ligand: RIO; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 RIO 1 1
2 NMY 0.784615 1
3 PAR 0.776119 1
4 B31 0.585366 0.90566
5 XXX 0.584615 0.875
6 9CS 0.569444 0.958333
7 7QM 0.532468 0.92
8 LIV 0.52809 0.979592
9 KNC 0.472973 0.9375
10 KAN 0.460526 0.958333
11 OZY 0.451327 0.705882
12 MYG 0.424242 0.791667
13 7XP 0.4125 0.9375
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1M4I; Ligand: COA; 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: 1m4i.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1M4I; Ligand: KAN; 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: 1m4i.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1M4I; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1m4i.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1M4I; Ligand: PAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1m4i.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1M4I; Ligand: KAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1m4i.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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