-->
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 33 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 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....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 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: 211
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 AMX 0.871795 0.988235
7 30N 0.871795 0.913979
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 SOP 0.836066 0.977012
18 MCD 0.836066 0.954545
19 OXK 0.836066 0.977012
20 CA6 0.836066 0.885417
21 COK 0.836066 0.977012
22 CO6 0.829268 0.977012
23 NMX 0.829268 0.903226
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 A1S 0.816 0.977012
31 3HC 0.816 0.988372
32 IVC 0.816 0.988372
33 1HE 0.816 0.955056
34 MLC 0.816 0.977012
35 BCO 0.816 0.977012
36 COD 0.810345 0.988235
37 COO 0.809524 0.977012
38 MCA 0.809524 0.965909
39 CAA 0.809524 0.988372
40 YE1 0.809524 0.965517
41 MC4 0.80315 0.923913
42 SCA 0.80315 0.977012
43 CA8 0.796875 0.885417
44 COF 0.796875 0.955056
45 BYC 0.796875 0.977012
46 COW 0.796875 0.965909
47 3CP 0.796875 0.977012
48 IRC 0.796875 0.988372
49 1GZ 0.796875 0.965909
50 HGG 0.796875 0.977012
51 2KQ 0.796875 0.955056
52 BCA 0.790698 0.965909
53 4CA 0.790698 0.965909
54 FAQ 0.790698 0.977012
55 HXC 0.784615 0.955056
56 GRA 0.784615 0.977012
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 2NE 0.772727 0.955056
60 1CZ 0.772727 0.965909
61 CO8 0.772727 0.955056
62 S0N 0.772727 0.954545
63 CIC 0.772727 0.977012
64 DCC 0.766917 0.955056
65 UCC 0.766917 0.955056
66 0FQ 0.766917 0.977012
67 MYA 0.766917 0.955056
68 ST9 0.766917 0.955056
69 4CO 0.766917 0.965909
70 5F9 0.766917 0.955056
71 MFK 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 WCA 0.755556 0.955056
75 CS8 0.755556 0.944444
76 UOQ 0.75 0.955056
77 NHW 0.75 0.955056
78 NHM 0.75 0.955056
79 4KX 0.75 0.944444
80 HDC 0.75 0.955056
81 MRR 0.744526 0.955056
82 MRS 0.744526 0.955056
83 HFQ 0.744526 0.955056
84 YNC 0.73913 0.965909
85 DAK 0.73913 0.944444
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 F8G 0.715278 0.913979
89 1HA 0.713287 0.955056
90 01K 0.708333 0.977012
91 COT 0.703448 0.977012
92 CCQ 0.695652 0.934066
93 CA3 0.693878 0.977012
94 7L1 0.692308 0.965909
95 CA5 0.671053 0.934066
96 UCA 0.666667 0.955056
97 93P 0.666667 0.965909
98 CO7 0.664234 0.977012
99 93M 0.64557 0.965909
100 OXT 0.634146 0.913979
101 5TW 0.607143 0.913979
102 4BN 0.607143 0.913979
103 PAP 0.603604 0.811765
104 JBT 0.598837 0.894737
105 BSJ 0.592814 0.944444
106 HMG 0.581081 0.943182
107 COA PLM 0.573333 0.922222
108 PLM COA 0.573333 0.922222
109 A3P 0.54955 0.8
110 PPS 0.547009 0.752688
111 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
112 0WD 0.521739 0.788889
113 SFC 0.490683 0.955056
114 RFC 0.490683 0.955056
115 191 0.490196 0.865979
116 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
117 3AM 0.482143 0.788235
118 PTJ 0.48062 0.872093
119 4PS 0.477477 0.682353
120 A22 0.468254 0.813953
121 A2D 0.465517 0.802326
122 PUA 0.462585 0.820225
123 PAJ 0.460938 0.883721
124 ATR 0.459016 0.8
125 SAP 0.459016 0.806818
126 AGS 0.459016 0.806818
127 3OD 0.458015 0.825581
128 ADP 0.453782 0.823529
129 A2R 0.448819 0.813953
130 BA3 0.445378 0.802326
131 OAD 0.442748 0.825581
132 NA7 0.442748 0.858824
133 ATP 0.442623 0.823529
134 HEJ 0.442623 0.823529
135 AP5 0.441667 0.802326
136 B4P 0.441667 0.802326
137 AR6 0.439024 0.802326
138 APR 0.439024 0.802326
139 2A5 0.439024 0.847059
140 5FA 0.439024 0.823529
141 AQP 0.439024 0.823529
142 AN2 0.438017 0.813953
143 AT4 0.438017 0.816092
144 48N 0.435714 0.808989
145 M33 0.434426 0.813953
146 9X8 0.431818 0.806818
147 SRP 0.429688 0.837209
148 ANP 0.428571 0.804598
149 ADQ 0.427481 0.804598
150 YLB 0.426573 0.908046
151 YLP 0.425532 0.886364
152 5AL 0.425197 0.813953
153 7D3 0.425 0.793103
154 AD9 0.424 0.804598
155 APU 0.423611 0.786517
156 7D4 0.422764 0.793103
157 CA0 0.422764 0.804598
158 25L 0.422222 0.813953
159 ATF 0.421875 0.795455
160 F2R 0.421769 0.865169
161 NJP 0.421769 0.806818
162 A2P 0.421488 0.788235
163 A A A 0.421053 0.813953
164 8QN 0.419847 0.813953
165 PNS 0.419643 0.682353
166 ACP 0.419355 0.825581
167 NDP 0.417808 0.788889
168 ACQ 0.417323 0.825581
169 A1R 0.416667 0.882353
170 ATP A A A 0.416058 0.770115
171 A 0.415254 0.8
172 AMP 0.415254 0.8
173 1ZZ 0.414815 0.842697
174 NB8 0.414815 0.808989
175 TXA 0.414815 0.816092
176 FYA 0.414815 0.813953
177 DLL 0.413534 0.793103
178 00A 0.413534 0.758242
179 AHX 0.413534 0.829545
180 PAX 0.412903 0.793478
181 DQV 0.411348 0.813953
182 OMR 0.409722 0.853933
183 9ZD 0.409091 0.818182
184 25A 0.409091 0.802326
185 OOB 0.409091 0.793103
186 9ZA 0.409091 0.818182
187 NPW 0.408163 0.822222
188 6YZ 0.407692 0.825581
189 A A 0.407407 0.781609
190 WAQ 0.407407 0.860465
191 TAT 0.40625 0.816092
192 T99 0.40625 0.816092
193 AMO 0.406015 0.837209
194 4AD 0.406015 0.827586
195 A3R 0.406015 0.882353
196 FA5 0.405797 0.816092
197 YAP 0.405797 0.806818
198 B5Y 0.405797 0.786517
199 TXP 0.405405 0.829545
200 ABM 0.404959 0.781609
201 PRX 0.404762 0.825581
202 ME8 0.404412 0.842697
203 BIS 0.404412 0.818182
204 AFH 0.404255 0.78022
205 J7V 0.403846 0.778947
206 NAI 0.402778 0.777778
207 ODP 0.402685 0.78022
208 DAL AMP 0.401515 0.793103
209 AU1 0.4 0.804598
210 ADX 0.4 0.752688
211 SRA 0.4 0.784091
Ligand no: 2; Ligand: PAP; Similar ligands found: 395
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 AQP 0.635294 0.985714
12 5FA 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 COA 0.603604 0.811765
26 0T1 0.603604 0.811765
27 AT4 0.6 0.945205
28 ANP 0.595506 0.958333
29 ACQ 0.595506 0.958333
30 A2P 0.595238 0.971014
31 PUA 0.594595 0.896104
32 6YZ 0.593407 0.958333
33 M33 0.593023 0.944444
34 A 0.592593 0.957143
35 AMP 0.592593 0.957143
36 A A A 0.589474 0.891892
37 COS 0.587719 0.793103
38 30N 0.587719 0.741935
39 CAO 0.587719 0.784091
40 AMX 0.587719 0.821429
41 2AM 0.5875 0.957143
42 A2R 0.586957 0.971831
43 DAT 0.586207 0.917808
44 ACP 0.586207 0.958333
45 SCO 0.582609 0.811765
46 CMX 0.582609 0.811765
47 AV2 0.582418 0.930556
48 APR 0.579545 0.957747
49 AR6 0.579545 0.957747
50 TAT 0.577778 0.945205
51 T99 0.577778 0.945205
52 FCX 0.577586 0.784091
53 FAM 0.577586 0.793103
54 ACO 0.577586 0.784091
55 ATP A A A 0.575758 0.916667
56 APU 0.575472 0.906667
57 7D5 0.575 0.890411
58 AD9 0.573034 0.958333
59 HAX 0.57265 0.793103
60 25L 0.571429 0.971831
61 NMX 0.571429 0.75
62 ADQ 0.568421 0.931507
63 FYN 0.567797 0.811765
64 3KK 0.567797 0.793103
65 A A 0.56701 0.930556
66 SOP 0.563025 0.793103
67 COK 0.563025 0.793103
68 CA6 0.563025 0.71875
69 MCD 0.563025 0.793103
70 OXK 0.563025 0.793103
71 APC 0.561798 0.945205
72 1VU 0.558333 0.784091
73 CO6 0.558333 0.793103
74 CMC 0.558333 0.793103
75 ADX 0.556818 0.860759
76 CA0 0.556818 0.931507
77 NA7 0.556701 0.945205
78 SCD 0.553719 0.811765
79 CAJ 0.553719 0.793103
80 2MC 0.553719 0.758242
81 ABM 0.552941 0.90411
82 MC4 0.552846 0.75
83 50T 0.550562 0.944444
84 IVC 0.54918 0.802326
85 3HC 0.54918 0.802326
86 A1S 0.54918 0.793103
87 BCO 0.54918 0.793103
88 MLC 0.54918 0.793103
89 1HE 0.54918 0.775281
90 ATF 0.548387 0.945205
91 SRA 0.547619 0.905405
92 G3D 0.547368 0.918919
93 3OD 0.545455 0.931507
94 MCA 0.544715 0.784091
95 CAA 0.544715 0.802326
96 YE1 0.544715 0.802326
97 COO 0.544715 0.793103
98 PRX 0.544444 0.88
99 25A 0.541667 0.957747
100 2CP 0.540323 0.784091
101 SCA 0.540323 0.793103
102 AP2 0.54023 0.945205
103 A12 0.54023 0.945205
104 RAB 0.539474 0.830986
105 ADN 0.539474 0.830986
106 XYA 0.539474 0.830986
107 AU1 0.539326 0.958333
108 HGG 0.536 0.793103
109 COF 0.536 0.775281
110 COW 0.536 0.784091
111 1GZ 0.536 0.784091
112 IRC 0.536 0.802326
113 2KQ 0.536 0.775281
114 BYC 0.536 0.793103
115 CA8 0.536 0.71875
116 3CP 0.536 0.793103
117 PAX 0.533898 0.839506
118 BCA 0.531746 0.784091
119 4CA 0.531746 0.784091
120 FAQ 0.531746 0.793103
121 CCQ 0.53125 0.758242
122 00A 0.530612 0.87013
123 OVE 0.529412 0.917808
124 HXC 0.527559 0.775281
125 GRA 0.527559 0.793103
126 3AT 0.526882 0.985714
127 DTP 0.526882 0.917808
128 SRP 0.526316 0.893333
129 OOB 0.525773 0.917808
130 OAD 0.525253 0.931507
131 9X8 0.525253 0.906667
132 TGC 0.523438 0.784091
133 ADP PO3 0.521739 0.929577
134 5AL 0.521277 0.917808
135 A1R 0.520408 0.894737
136 A3R 0.520408 0.894737
137 1CZ 0.51938 0.784091
138 S0N 0.51938 0.793103
139 2NE 0.51938 0.775281
140 CIC 0.51938 0.793103
141 CO8 0.51938 0.775281
142 MAP 0.515464 0.932432
143 MFK 0.515385 0.775281
144 4CO 0.515385 0.784091
145 UCC 0.515385 0.775281
146 DCC 0.515385 0.775281
147 MYA 0.515385 0.775281
148 ST9 0.515385 0.775281
149 0FQ 0.515385 0.793103
150 5F9 0.515385 0.775281
151 DLL 0.515152 0.917808
152 0ET 0.51145 0.775281
153 01A 0.51145 0.758242
154 GAP 0.510638 0.88
155 ADP VO4 0.510417 0.917808
156 VO4 ADP 0.510417 0.917808
157 ADP BMA 0.51 0.905405
158 1CV 0.507576 0.793103
159 CS8 0.507576 0.766667
160 WCA 0.507576 0.775281
161 RBY 0.505376 0.918919
162 ADV 0.505376 0.918919
163 PAJ 0.50505 0.871795
164 AMO 0.50505 0.918919
165 NHM 0.503759 0.775281
166 4KX 0.503759 0.766667
167 UOQ 0.503759 0.775281
168 HDC 0.503759 0.775281
169 NHW 0.503759 0.775281
170 BIS 0.5 0.92
171 HFQ 0.5 0.775281
172 FYA 0.5 0.891892
173 12D 0.5 0.795181
174 MRR 0.5 0.775281
175 FA5 0.5 0.893333
176 ADP ALF 0.5 0.857143
177 MRS 0.5 0.775281
178 ALF ADP 0.5 0.857143
179 YNC 0.496296 0.784091
180 DAK 0.496296 0.766667
181 A C A C 0.495726 0.835443
182 G A A A 0.495652 0.858974
183 3UK 0.49505 0.905405
184 5SV 0.494949 0.835443
185 8QN 0.494949 0.917808
186 V3L 0.494737 0.957747
187 SON 0.494505 0.918919
188 8Z2 0.492647 0.766667
189 A U 0.491071 0.857143
190 DQV 0.490741 0.944444
191 B5V 0.490196 0.893333
192 WAQ 0.490196 0.87013
193 LAD 0.490196 0.848101
194 4AD 0.49 0.906667
195 5N5 0.4875 0.805556
196 7D7 0.487179 0.753425
197 NJP 0.486957 0.932432
198 B5Y 0.485714 0.881579
199 YAP 0.485714 0.881579
200 NHQ 0.485507 0.802326
201 PTJ 0.485437 0.883117
202 NB8 0.485437 0.883117
203 1ZZ 0.485437 0.82716
204 ME8 0.485437 0.82716
205 AHX 0.485149 0.883117
206 U A C C 0.483051 0.846154
207 LMS 0.482759 0.814815
208 A G 0.482759 0.87013
209 NPW 0.482456 0.873418
210 NDP 0.482456 0.907895
211 AFH 0.481481 0.871795
212 5CD 0.481481 0.791667
213 A4D 0.481481 0.805556
214 G5P 0.481481 0.907895
215 9ZD 0.48 0.894737
216 9ZA 0.48 0.894737
217 DDS 0.479167 0.890411
218 U A G G 0.478632 0.87013
219 1HA 0.478571 0.775281
220 UP5 0.477477 0.906667
221 9SN 0.47619 0.858974
222 PR8 0.475728 0.8375
223 G4P 0.475248 0.918919
224 01K 0.475177 0.793103
225 ODP 0.474138 0.896104
226 ITT 0.473118 0.929577
227 G3A 0.472222 0.907895
228 DA 0.47191 0.890411
229 D5M 0.47191 0.890411
230 A3G 0.47191 0.786667
231 COT 0.471831 0.793103
232 F8G 0.471831 0.741935
233 B5M 0.471698 0.881579
234 J7V 0.471545 0.821429
235 TXA 0.471154 0.918919
236 APC G U 0.470588 0.846154
237 DAL AMP 0.47 0.891892
238 48N 0.468468 0.883117
239 PO4 PO4 A A A A PO4 0.466019 0.915493
240 TXP 0.465517 0.907895
241 NZQ 0.465517 0.896104
242 CA3 0.465278 0.793103
243 128 0.464286 0.785714
244 DND 0.464286 0.918919
245 NXX 0.464286 0.918919
246 NAI 0.464286 0.894737
247 EP4 0.464286 0.74026
248 NAX 0.464286 0.860759
249 GTA 0.463636 0.873418
250 4UV 0.462963 0.881579
251 101 0.460674 0.890411
252 6RE 0.460674 0.746835
253 OMR 0.460177 0.839506
254 TYM 0.460177 0.893333
255 LAQ 0.459459 0.82716
256 6AD 0.459184 0.896104
257 M2T 0.458824 0.721519
258 DTA 0.458824 0.773333
259 XNP 0.457627 0.884615
260 139 0.456897 0.860759
261 T5A 0.456897 0.829268
262 4TC 0.45614 0.883117
263 UPA 0.45614 0.894737
264 AP0 0.45614 0.883117
265 U A A U 0.456 0.894737
266 5AD 0.455696 0.732394
267 AOC 0.455556 0.808219
268 GGZ 0.455446 0.835443
269 YLP 0.455357 0.807229
270 4UU 0.454545 0.881579
271 XAH 0.453704 0.82716
272 MTA 0.453488 0.76
273 A4P 0.452174 0.831325
274 NAP 0.451613 0.931507
275 5AS 0.451613 0.767442
276 TXD 0.451327 0.894737
277 6V0 0.451327 0.883117
278 4UW 0.451327 0.848101
279 Y3J 0.451219 0.712329
280 CA5 0.449664 0.758242
281 ZAS 0.449438 0.753247
282 F2R 0.449153 0.851852
283 1DG 0.448 0.907895
284 TAP 0.448 0.894737
285 DG1 0.448 0.907895
286 TXE 0.447368 0.894737
287 7DD 0.446809 0.971429
288 A3S 0.446809 0.797297
289 93P 0.446667 0.784091
290 UCA 0.446667 0.775281
291 NAD 0.445378 0.917808
292 COD 0.445378 0.8
293 NA0 0.444444 0.918919
294 3DH 0.443182 0.76
295 AR6 AR6 0.441441 0.90411
296 GA7 0.441441 0.893333
297 CNA 0.440678 0.918919
298 NEC 0.43956 0.733333
299 MYR AMP 0.439252 0.804878
300 TM1 0.439252 0.783133
301 HFD 0.438776 0.932432
302 A U C C 0.438462 0.835443
303 A3D 0.438017 0.905405
304 A3T 0.4375 0.808219
305 5X8 0.4375 0.75
306 AMP DBH 0.436364 0.88
307 V1N 0.436364 0.90411
308 TYR AMP 0.436364 0.857143
309 A G U 0.43609 0.82716
310 NAE 0.435484 0.881579
311 J7C 0.434783 0.75641
312 AS 0.434783 0.844156
313 7L1 0.433071 0.784091
314 93M 0.432258 0.784091
315 ADJ 0.432203 0.839506
316 YLC 0.431034 0.82716
317 YLB 0.431034 0.807229
318 S4M 0.430108 0.655172
319 JB6 0.429907 0.87013
320 0O2 0.429907 0.918919
321 A5D 0.428571 0.773333
322 OXT 0.428571 0.741935
323 3AD 0.428571 0.816901
324 NVA 2AD 0.428571 0.746835
325 ANZ 0.428571 0.810127
326 ZID 0.428571 0.905405
327 80F 0.42623 0.829268
328 MAO 0.425532 0.746988
329 G5A 0.424242 0.767442
330 DSH 0.423913 0.7125
331 IOT 0.423729 0.819277
332 SFG 0.42268 0.736842
333 2VA 0.42268 0.786667
334 EAD 0.421875 0.860759
335 AHZ 0.421053 0.804878
336 NAQ 0.420635 0.858974
337 3NZ 0.420561 0.769231
338 A G U U 0.42029 0.82716
339 HMG 0.42029 0.761364
340 YLA 0.420168 0.807229
341 A3N 0.419355 0.773333
342 CPA 0.418803 0.814815
343 DZD 0.418033 0.871795
344 CO7 0.41791 0.793103
345 QQY 0.417582 0.826667
346 ACK 0.417582 0.873239
347 103 0.417582 0.849315
348 LPA AMP 0.417391 0.804878
349 ZZB 0.416667 0.783133
350 C1Z 0.416667 0.918919
351 AYB 0.416667 0.797619
352 9K8 0.416667 0.703297
353 BSJ 0.416149 0.766667
354 ARG AMP 0.415929 0.817073
355 7MD 0.415929 0.85
356 GJV 0.414894 0.7375
357 PLM COA 0.414286 0.744444
358 COA PLM 0.414286 0.744444
359 SA8 0.414141 0.695122
360 ZDA 0.414141 0.876712
361 D3Y 0.413462 0.776316
362 TSB 0.413462 0.807229
363 TAD 0.412281 0.871795
364 HDV 0.411765 0.905405
365 A5A 0.411765 0.795181
366 U A 0.41129 0.894737
367 A6D 0.411215 0.710843
368 AF3 ADP 3PG 0.410256 0.825
369 SO8 0.41 0.776316
370 VRT 0.41 0.75641
371 SAH 0.41 0.730769
372 SAI 0.41 0.721519
373 P1H 0.409091 0.839506
374 NDE 0.409091 0.918919
375 SMM 0.407767 0.674419
376 SSA 0.407767 0.788235
377 7MC 0.40678 0.829268
378 QQX 0.406593 0.815789
379 BT5 0.406504 0.819277
380 5TW 0.406061 0.741935
381 4BN 0.406061 0.741935
382 SAM 0.405941 0.678571
383 M24 0.404762 0.8375
384 6FA 0.404412 0.829268
385 IMO 0.404255 0.915493
386 7DT 0.40404 0.971429
387 54H 0.403846 0.776471
388 52H 0.403846 0.767442
389 VMS 0.403846 0.776471
390 NDC 0.402985 0.858974
391 A7D 0.402062 0.763158
392 EEM 0.401961 0.678571
393 5CA 0.4 0.788235
394 8X1 0.4 0.741573
395 53H 0.4 0.767442
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: 136
This union binding pocket(no: 1) in the query (biounit: 1m4i.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 3WR7 COA None
2 4XPL ACO None
3 5KHD C2E None
4 1PUA COA None
5 5H4S RAM None
6 4P7U 1PS None
7 2I5F 5IP None
8 4KCT FDP None
9 2CBZ ATP 1.10497
10 3DUV KDO 1.14504
11 4RI1 ACO 1.65746
12 3HQP FDP 1.65746
13 6G96 ACO 1.70455
14 5H86 BCO 1.78571
15 3F8K COA 1.875
16 1V0C KNC 2.20994
17 1V0C ACO 2.20994
18 4TQK NAG 2.20994
19 5YV5 ADP 2.20994
20 1YQT ADP 2.20994
21 5XXS COA 2.27273
22 5YGE ACO 2.29885
23 5YGE GLU 2.29885
24 1BO4 COA 2.38095
25 4KVX ACO 2.5641
26 4H6U ACO 2.76243
27 4U00 ADP 2.76243
28 1XX6 ADP 2.76243
29 4KFU ACP 2.76243
30 1YRE COA 2.76243
31 1N71 COA 2.77778
32 2IL4 COA 2.91262
33 1CM0 COA 2.97619
34 4K30 NLG 3.125
35 5GVR LMR 3.31492
36 5OCQ CIT 3.31492
37 2HHP FLC 3.31492
38 2AWN ADP 3.31492
39 2ZFN ACO 3.31492
40 3CZ7 ACO 3.31492
41 2OG2 MLI 3.8674
42 2FT0 ACO 3.8674
43 3B9Q MLI 3.8674
44 3P2H NOO 3.8674
45 5TSH ADP 3.8674
46 2XHK AKG 3.8674
47 4QC6 30N 3.91061
48 5FVJ ACO 4.21687
49 4UWJ 7L5 4.41989
50 4UWJ MYA 4.41989
51 2WSA 646 4.41989
52 2WSA MYA 4.41989
53 1KUV CA5 4.41989
54 4UBS DIF 4.41989
55 2PZE ATP 4.41989
56 1RZM PEP 4.41989
57 3TE4 ACO 4.97238
58 2YNE YNE 4.97238
59 2YNE NHW 4.97238
60 3D2M COA 4.97238
61 2YNC YNC 4.97238
62 4AVB ACO 4.97238
63 3ITJ CIT 4.97238
64 2D2F ADP 4.97238
65 1TIQ COA 5
66 3JUC PCA 5.22876
67 4NSQ COA 5.26316
68 4AG9 COA 5.45455
69 4AG9 16G 5.45455
70 3R7F CP 5.52486
71 5G6U YJM 5.52486
72 4CRZ ACO 5.59441
73 2VBQ BSJ 6.06061
74 1G6H ADP 6.07735
75 1JJ7 ADP 6.07735
76 6EGU 43Y 6.62983
77 6BA2 7KM 6.62983
78 3ZJ0 ACO 6.79612
79 3P7G MAN 6.84932
80 4B5P ACO 7.18232
81 1IID NHM 7.18232
82 4QM7 GTP 7.60234
83 3TO7 COA 7.73481
84 5LKT BCO 7.73481
85 4OEE GNX IDY 7.74194
86 1CJW COT 7.83133
87 1WWZ ACO 8.1761
88 1P0H ACO 8.28729
89 1P0H COA 8.28729
90 1IYK MYA 8.28729
91 1QSM ACO 8.55263
92 5LS7 ACO 8.82353
93 5GK9 ACO 8.83978
94 2JEV NHQ 9.1954
95 2B4D COA 9.35672
96 2B4B COA 9.35672
97 2ZW5 COA 9.39227
98 2ZJ5 ADP 9.39227
99 4NYT PC 9.94475
100 4ZJS 4P0 9.94475
101 1BOB ACO 10.4972
102 2VZZ SCA 10.4972
103 5K04 COA 10.5882
104 2JDC CAO 10.9589
105 5F1V 3VN 11.0497
106 3SXN COA 11.1374
107 2C3H GLC GLC 11.2245
108 4R57 ACO 11.3636
109 4P86 5GP 11.6022
110 3BIY 01K 12.1547
111 5MU6 KFK 12.7072
112 5MU6 MYA 12.7072
113 5Z5I XYP 12.7072
114 4PSW COA 13.1579
115 1GXU 2HP 13.1868
116 3R96 ACO 14.3646
117 3R96 AMP 14.3646
118 5KF9 ACO 14.9171
119 5KF9 COA 14.9171
120 5KF9 NAG 14.9171
121 2DC1 CIT 14.9171
122 5W8E SXZ 16.5746
123 5W8E ADE 16.5746
124 4C2X NHW 17.1271
125 3TY3 GGG 17.1271
126 2Q4V ACO 17.6471
127 2CNT COA 18.125
128 3K9U ACO 18.8679
129 5HGZ ACO 21.547
130 5HH0 COA 22.0994
131 1I1D COA 22.9814
132 1I1D 16G 22.9814
133 2HVW DCP 23.2044
134 4KOT CE3 23.4568
135 5TVJ 7LF 23.7569
136 5TVJ COA 23.7569
Pocket No.: 2; Query (leader) PDB : 1M4I; Ligand: KAN; Similar sites found with APoc: 136
This union binding pocket(no: 2) in the query (biounit: 1m4i.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 3WR7 COA None
2 4XPL ACO None
3 5KHD C2E None
4 1PUA COA None
5 5H4S RAM None
6 4P7U 1PS None
7 2I5F 5IP None
8 4KCT FDP None
9 2CBZ ATP 1.10497
10 3DUV KDO 1.14504
11 4RI1 ACO 1.65746
12 3HQP FDP 1.65746
13 6G96 ACO 1.70455
14 5H86 BCO 1.78571
15 3F8K COA 1.875
16 1V0C KNC 2.20994
17 1V0C ACO 2.20994
18 4TQK NAG 2.20994
19 5YV5 ADP 2.20994
20 1YQT ADP 2.20994
21 5XXS COA 2.27273
22 5YGE ACO 2.29885
23 5YGE GLU 2.29885
24 1BO4 COA 2.38095
25 4KVX ACO 2.5641
26 4H6U ACO 2.76243
27 4U00 ADP 2.76243
28 1XX6 ADP 2.76243
29 4KFU ACP 2.76243
30 1YRE COA 2.76243
31 1N71 COA 2.77778
32 2IL4 COA 2.91262
33 1CM0 COA 2.97619
34 4K30 NLG 3.125
35 5GVR LMR 3.31492
36 5OCQ CIT 3.31492
37 2HHP FLC 3.31492
38 2AWN ADP 3.31492
39 2ZFN ACO 3.31492
40 3CZ7 ACO 3.31492
41 2OG2 MLI 3.8674
42 2FT0 ACO 3.8674
43 3B9Q MLI 3.8674
44 3P2H NOO 3.8674
45 5TSH ADP 3.8674
46 2XHK AKG 3.8674
47 4QC6 30N 3.91061
48 5FVJ ACO 4.21687
49 4UWJ 7L5 4.41989
50 4UWJ MYA 4.41989
51 2WSA 646 4.41989
52 2WSA MYA 4.41989
53 1KUV CA5 4.41989
54 4UBS DIF 4.41989
55 2PZE ATP 4.41989
56 1RZM PEP 4.41989
57 3TE4 ACO 4.97238
58 2YNE YNE 4.97238
59 2YNE NHW 4.97238
60 3D2M COA 4.97238
61 2YNC YNC 4.97238
62 4AVB ACO 4.97238
63 3ITJ CIT 4.97238
64 2D2F ADP 4.97238
65 1TIQ COA 5
66 3JUC PCA 5.22876
67 4NSQ COA 5.26316
68 4AG9 COA 5.45455
69 4AG9 16G 5.45455
70 3R7F CP 5.52486
71 5G6U YJM 5.52486
72 4CRZ ACO 5.59441
73 2VBQ BSJ 6.06061
74 1G6H ADP 6.07735
75 1JJ7 ADP 6.07735
76 6EGU 43Y 6.62983
77 6BA2 7KM 6.62983
78 3ZJ0 ACO 6.79612
79 3P7G MAN 6.84932
80 4B5P ACO 7.18232
81 1IID NHM 7.18232
82 4QM7 GTP 7.60234
83 3TO7 COA 7.73481
84 5LKT BCO 7.73481
85 4OEE GNX IDY 7.74194
86 1CJW COT 7.83133
87 1WWZ ACO 8.1761
88 1P0H ACO 8.28729
89 1P0H COA 8.28729
90 1IYK MYA 8.28729
91 1QSM ACO 8.55263
92 5LS7 ACO 8.82353
93 5GK9 ACO 8.83978
94 2JEV NHQ 9.1954
95 2B4D COA 9.35672
96 2B4B COA 9.35672
97 2ZW5 COA 9.39227
98 2ZJ5 ADP 9.39227
99 4NYT PC 9.94475
100 4ZJS 4P0 9.94475
101 1BOB ACO 10.4972
102 2VZZ SCA 10.4972
103 5K04 COA 10.5882
104 2JDC CAO 10.9589
105 5F1V 3VN 11.0497
106 3SXN COA 11.1374
107 2C3H GLC GLC 11.2245
108 4R57 ACO 11.3636
109 4P86 5GP 11.6022
110 3BIY 01K 12.1547
111 5MU6 KFK 12.7072
112 5MU6 MYA 12.7072
113 5Z5I XYP 12.7072
114 4PSW COA 13.1579
115 1GXU 2HP 13.1868
116 3R96 ACO 14.3646
117 3R96 AMP 14.3646
118 5KF9 ACO 14.9171
119 5KF9 COA 14.9171
120 5KF9 NAG 14.9171
121 2DC1 CIT 14.9171
122 5W8E SXZ 16.5746
123 5W8E ADE 16.5746
124 4C2X NHW 17.1271
125 3TY3 GGG 17.1271
126 2Q4V ACO 17.6471
127 2CNT COA 18.125
128 3K9U ACO 18.8679
129 5HGZ ACO 21.547
130 5HH0 COA 22.0994
131 1I1D COA 22.9814
132 1I1D 16G 22.9814
133 2HVW DCP 23.2044
134 4KOT CE3 23.4568
135 5TVJ 7LF 23.7569
136 5TVJ COA 23.7569
Pocket No.: 3; Query (leader) PDB : 1M4I; Ligand: COA; Similar sites found with APoc: 42
This union binding pocket(no: 3) in the query (biounit: 1m4i.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 1HBK MYR None
3 5URY PAM None
4 3KPE TM3 None
5 2ALG DAO None
6 2Q4X HMH 2.76243
7 2F2G HMH 2.76243
8 4PPF FLC 2.76243
9 2V77 PAY 2.76243
10 5D4V YGP 2.76243
11 2R4V GSH 3.31492
12 1M7G AV2 3.31492
13 2CB8 MYA 3.44828
14 4CCW VKC 3.8674
15 2DPY ADP 3.8674
16 2XN3 ID8 3.8674
17 3I6B KDO 3.88889
18 2VCN ISZ 4.41989
19 3L9W AMP 4.41989
20 6F5W KG1 4.41989
21 1SQL GUN 4.79452
22 4LIK CIT 4.97238
23 5H67 ATP 4.97238
24 5E5U 1PS 4.97238
25 5E5U MLI 4.97238
26 1Q19 SSC 5.52486
27 2ZX2 RAM 5.52486
28 4Z7X 3CX 5.52486
29 1KZL CRM 5.52486
30 4KVL PLM 5.52486
31 5IJJ I6P 6.07735
32 6B8B CZJ 6.07735
33 4YJ1 ADP 6.62983
34 6C0B MLI 7.05128
35 1JJV ATP 7.18232
36 5FJJ MAN 7.73481
37 5M04 GDP 7.73481
38 3LTW HLZ 8.28729
39 2OFW ADX 8.28729
40 6CI9 F3V 8.83978
41 1XPJ TLA 11.1111
42 5MVR ADP 12.3457
Pocket No.: 4; Query (leader) PDB : 1M4I; Ligand: PAP; Similar sites found with APoc: 164
This union binding pocket(no: 4) in the query (biounit: 1m4i.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 3WR7 COA None
3 4XPL ACO None
4 1HBK MYR None
5 5URY PAM None
6 3KPE TM3 None
7 5H4S RAM None
8 4P7U 1PS None
9 5KHD C2E None
10 2ALG DAO None
11 1PUA COA None
12 2CBZ ATP 1.10497
13 4RI1 ACO 1.65746
14 3HQP FDP 1.65746
15 6G96 ACO 1.70455
16 5H86 BCO 1.78571
17 3F8K COA 1.875
18 4TQK NAG 2.20994
19 5YV5 ADP 2.20994
20 1YQT ADP 2.20994
21 1V0C ACO 2.20994
22 1V0C KNC 2.20994
23 5XXS COA 2.27273
24 5YGE ACO 2.29885
25 5YGE GLU 2.29885
26 1BO4 COA 2.38095
27 4KVX ACO 2.5641
28 4H6U ACO 2.76243
29 4U00 ADP 2.76243
30 2Q4X HMH 2.76243
31 2F2G HMH 2.76243
32 1XX6 ADP 2.76243
33 1YRE COA 2.76243
34 4PPF FLC 2.76243
35 2V77 PAY 2.76243
36 5D4V YGP 2.76243
37 1N71 COA 2.77778
38 2IL4 COA 2.91262
39 1CM0 COA 2.97619
40 4K30 NLG 3.125
41 2R4V GSH 3.31492
42 5GVR LMR 3.31492
43 5OCQ CIT 3.31492
44 2HHP FLC 3.31492
45 2AWN ADP 3.31492
46 2ZFN ACO 3.31492
47 3CZ7 ACO 3.31492
48 1M7G AV2 3.31492
49 2CB8 MYA 3.44828
50 2OG2 MLI 3.8674
51 2FT0 ACO 3.8674
52 3B9Q MLI 3.8674
53 3P2H NOO 3.8674
54 4CCW VKC 3.8674
55 5TSH ADP 3.8674
56 2DPY ADP 3.8674
57 2XN3 ID8 3.8674
58 3I6B KDO 3.88889
59 4QC6 30N 3.91061
60 5FVJ ACO 4.21687
61 1KUV CA5 4.41989
62 4UWJ MYA 4.41989
63 4UWJ 7L5 4.41989
64 2WSA 646 4.41989
65 2WSA MYA 4.41989
66 2VCN ISZ 4.41989
67 3L9W AMP 4.41989
68 4UBS DIF 4.41989
69 1RZM PEP 4.41989
70 6F5W KG1 4.41989
71 1SQL GUN 4.79452
72 3TE4 ACO 4.97238
73 2YNE YNE 4.97238
74 2YNE NHW 4.97238
75 3D2M COA 4.97238
76 4LIK CIT 4.97238
77 3ITJ CIT 4.97238
78 2YNC YNC 4.97238
79 4AVB ACO 4.97238
80 2D2F ADP 4.97238
81 5H67 ATP 4.97238
82 5E5U 1PS 4.97238
83 5E5U MLI 4.97238
84 1TIQ COA 5
85 3JUC PCA 5.22876
86 4NSQ COA 5.26316
87 4AG9 COA 5.45455
88 4AG9 16G 5.45455
89 1Q19 SSC 5.52486
90 2ZX2 RAM 5.52486
91 4Z7X 3CX 5.52486
92 1KZL CRM 5.52486
93 4KVL PLM 5.52486
94 4CRZ ACO 5.59441
95 2VBQ BSJ 6.06061
96 5IJJ I6P 6.07735
97 1JJ7 ADP 6.07735
98 6B8B CZJ 6.07735
99 6BA2 7KM 6.62983
100 6EGU 43Y 6.62983
101 4YJ1 ADP 6.62983
102 3ZJ0 ACO 6.79612
103 6C0B MLI 7.05128
104 1IID NHM 7.18232
105 4B5P ACO 7.18232
106 1JJV ATP 7.18232
107 4QM7 GTP 7.60234
108 3TO7 COA 7.73481
109 5LKT BCO 7.73481
110 5FJJ MAN 7.73481
111 5M04 GDP 7.73481
112 4OEE GNX IDY 7.74194
113 1CJW COT 7.83133
114 1WWZ ACO 8.1761
115 1IYK MYA 8.28729
116 1P0H COA 8.28729
117 1P0H ACO 8.28729
118 3LTW HLZ 8.28729
119 2OFW ADX 8.28729
120 1QSM ACO 8.55263
121 5LS7 ACO 8.82353
122 5GK9 ACO 8.83978
123 6CI9 F3V 8.83978
124 2JEV NHQ 9.1954
125 2B4B COA 9.35672
126 2B4D COA 9.35672
127 2ZW5 COA 9.39227
128 1BOB ACO 10.4972
129 2VZZ SCA 10.4972
130 5K04 COA 10.5882
131 2JDC CAO 10.9589
132 5F1V 3VN 11.0497
133 1XPJ TLA 11.1111
134 3SXN COA 11.1374
135 2C3H GLC GLC 11.2245
136 4R57 ACO 11.3636
137 4P86 5GP 11.6022
138 3BIY 01K 12.1547
139 5MVR ADP 12.3457
140 5MU6 MYA 12.7072
141 5MU6 KFK 12.7072
142 5Z5I XYP 12.7072
143 4PSW COA 13.1579
144 1GXU 2HP 13.1868
145 3R96 ACO 14.3646
146 3R96 AMP 14.3646
147 5KF9 ACO 14.9171
148 5KF9 COA 14.9171
149 5KF9 NAG 14.9171
150 5W8E SXZ 16.5746
151 5W8E ADE 16.5746
152 4C2X NHW 17.1271
153 3TY3 GGG 17.1271
154 2Q4V ACO 17.6471
155 2CNT COA 18.125
156 3K9U ACO 18.8679
157 5HGZ ACO 21.547
158 5HH0 COA 22.0994
159 1I1D COA 22.9814
160 1I1D 16G 22.9814
161 2HVW DCP 23.2044
162 4KOT CE3 23.4568
163 5TVJ COA 23.7569
164 5TVJ 7LF 23.7569
Pocket No.: 5; Query (leader) PDB : 1M4I; Ligand: KAN; Similar sites found with APoc: 42
This union binding pocket(no: 5) in the query (biounit: 1m4i.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 1HBK MYR None
3 5URY PAM None
4 3KPE TM3 None
5 2ALG DAO None
6 2Q4X HMH 2.76243
7 2F2G HMH 2.76243
8 4PPF FLC 2.76243
9 2V77 PAY 2.76243
10 5D4V YGP 2.76243
11 2R4V GSH 3.31492
12 1M7G AV2 3.31492
13 2CB8 MYA 3.44828
14 4CCW VKC 3.8674
15 2DPY ADP 3.8674
16 2XN3 ID8 3.8674
17 3I6B KDO 3.88889
18 2VCN ISZ 4.41989
19 3L9W AMP 4.41989
20 6F5W KG1 4.41989
21 1SQL GUN 4.79452
22 4LIK CIT 4.97238
23 5H67 ATP 4.97238
24 5E5U 1PS 4.97238
25 5E5U MLI 4.97238
26 1Q19 SSC 5.52486
27 2ZX2 RAM 5.52486
28 4Z7X 3CX 5.52486
29 1KZL CRM 5.52486
30 4KVL PLM 5.52486
31 5IJJ I6P 6.07735
32 6B8B CZJ 6.07735
33 4YJ1 ADP 6.62983
34 6C0B MLI 7.05128
35 1JJV ATP 7.18232
36 5FJJ MAN 7.73481
37 5M04 GDP 7.73481
38 3LTW HLZ 8.28729
39 2OFW ADX 8.28729
40 6CI9 F3V 8.83978
41 1XPJ TLA 11.1111
42 5MVR ADP 12.3457
APoc FAQ
Feedback