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Receptor
PDB id Resolution Class Description Source Keywords
5ETR 1.32 Å EC: 2.7.6.3 S. AUREUS 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINAS COMPLEXED WITH AMPCPP AND INHIBITOR AT 1.32 ANGSTROM RESOLU STAPHYLOCOCCUS AUREUS INHIBITOR COMPLEX AMPCPP PYROPHOSPHOKINASE TRANSFERASE- TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE SELECTIVE BINDING OF INHIB 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE STAPHYLOCOCCUS AUREUS AND ESCHERICHIA COLI. J.MED.CHEM. V. 59 5248 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:203;
B:204;
B:203;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
22.99 Na [Na+]
5RW A:202;
B:202;
Valid;
Valid;
none;
none;
Kd = 0.3 uM
291.304 C12 H10 F N5 O S c1cc(...
CL B:207;
A:206;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MG B:206;
B:205;
A:204;
A:205;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
APC A:201;
B:201;
Valid;
Valid;
none;
none;
submit data
505.208 C11 H18 N5 O12 P3 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ETR 1.32 Å EC: 2.7.6.3 S. AUREUS 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINAS COMPLEXED WITH AMPCPP AND INHIBITOR AT 1.32 ANGSTROM RESOLU STAPHYLOCOCCUS AUREUS INHIBITOR COMPLEX AMPCPP PYROPHOSPHOKINASE TRANSFERASE- TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE SELECTIVE BINDING OF INHIB 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE STAPHYLOCOCCUS AUREUS AND ESCHERICHIA COLI. J.MED.CHEM. V. 59 5248 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4AD6 Kd = 16.7 uM GSY C7 H9 N5 O2 S C(CO)n1c2c....
2 5ETQ Kd = 0.33 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
3 5ETR Kd = 0.3 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
4 4CRJ Kd = 1.1 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
5 4CWB Kd = 0.81 uM X6L C19 H15 N5 O2 S c1ccc(cc1)....
6 5ETS Kd = 1.24 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
7 3QBC Kd = 12.8 uM B55 C5 H5 N5 O S c12c([nH]c....
8 5ETT Kd = 0.59 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
9 5ETV Kd = 0.57 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4AD6 Kd = 16.7 uM GSY C7 H9 N5 O2 S C(CO)n1c2c....
2 5ETQ Kd = 0.33 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
3 5ETR Kd = 0.3 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
4 4CRJ Kd = 1.1 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
5 4CWB Kd = 0.81 uM X6L C19 H15 N5 O2 S c1ccc(cc1)....
6 5ETS Kd = 1.24 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
7 3QBC Kd = 12.8 uM B55 C5 H5 N5 O S c12c([nH]c....
8 5ETT Kd = 0.59 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
9 5ETV Kd = 0.57 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3HD1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
2 5ETO Kd = 2.7 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
3 1HQ2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
4 3HT0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
5 4M5J Kd = 14.5 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
6 5ETP Kd = 0.7 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
7 1DY3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5ETM Kd = 3.9 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
9 3HSG - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
10 5ETN Kd = 4.3 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
11 4M5M Kd = 18 uM DX4 C5 H5 N5 S c1[nH]c2c(....
12 1EX8 Kd = 0.47 uM A4P C17 H24 N10 O17 P4 c1nc(c2c(n....
13 4M5H Kd = 29.2 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
14 1EQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 3UDE - J1B C26 H38 N12 O4 S CC1(C(=NC2....
16 1Q0N - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
17 1RU2 Kd = 18 uM HHR C7 H7 N5 O2 c1c(nc2c(n....
18 3UD5 - J1A C24 H32 N12 O4 S c1c(nc2c(n....
19 4M5K Kd = 5.9 uM YH3 C14 H13 N5 O2 S Cc1cccc(c1....
20 4M5G Kd = 9.7 uM YH1 C13 H11 N5 O2 S c1ccc(cc1)....
21 5ETK Kd = 50 uM 5RU C12 H10 F N5 O S c1ccc(c(c1....
22 3IP0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
23 3ILO - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
24 3HD2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
25 4M5N Kd = 7.5 uM YH7 C5 H5 N5 S C1=NC2=C(N....
26 1RB0 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
27 5ETL Kd = 23 uM 5RV C13 H10 N6 O S c1ccc(c(c1....
28 4M5I Kd = 6.7 uM YH6 C14 H13 N5 O2 S Cc1ccc(cc1....
29 4F7V Kd = 4.16 uM J1D C23 H30 N12 O8 S CC1(C(=NC2....
30 1RU1 Kd = 18 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
31 3KUH - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
32 1F9H - PH2 C7 H9 N5 O2 C1C(=NC2=C....
33 3UDV Kd = 2.55 uM J1C C26 H36 N12 O5 S CC1(C(=NC2....
34 1RAO - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
35 1TMM Kd = 0.23 uM APC C11 H18 N5 O12 P3 c1nc(c2c(n....
36 4M5L Kd = 18.9 uM YH4 C14 H13 N5 O2 S Cc1ccccc1C....
37 2QX0 Kd = 0.78 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
38 1CBK - ROI C8 H11 N5 O2 CC1(C(=NC2....
39 4AD6 Kd = 16.7 uM GSY C7 H9 N5 O2 S C(CO)n1c2c....
40 5ETQ Kd = 0.33 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
41 5ETR Kd = 0.3 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
42 4CRJ Kd = 1.1 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
43 4CWB Kd = 0.81 uM X6L C19 H15 N5 O2 S c1ccc(cc1)....
44 5ETS Kd = 1.24 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
45 3QBC Kd = 12.8 uM B55 C5 H5 N5 O S c12c([nH]c....
46 5ETT Kd = 0.59 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
47 5ETV Kd = 0.57 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5RW; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 5RW 1 1
2 YH6 0.506494 0.857143
3 YH4 0.475 0.830769
4 5RX 0.410256 0.933333
Ligand no: 2; Ligand: APC; Similar ligands found: 345
No: Ligand ECFP6 Tc MDL keys Tc
1 APC 1 1
2 ACQ 0.831169 0.986301
3 AP2 0.821918 1
4 A12 0.821918 1
5 ADV 0.805195 0.972973
6 RBY 0.805195 0.972973
7 AMP 0.777778 0.931507
8 A 0.777778 0.931507
9 ADP 0.763158 0.958904
10 ACP 0.75641 0.986301
11 6YZ 0.756098 0.986301
12 A2D 0.746667 0.932432
13 AP5 0.74026 0.932432
14 B4P 0.74026 0.932432
15 HEJ 0.734177 0.958904
16 ATP 0.734177 0.958904
17 BA3 0.727273 0.932432
18 5FA 0.725 0.958904
19 AQP 0.725 0.958904
20 ABM 0.723684 0.881579
21 AT4 0.708861 0.921053
22 AN2 0.708861 0.945946
23 M33 0.7 0.92
24 T99 0.698795 0.921053
25 TAT 0.698795 0.921053
26 SRA 0.697368 0.883117
27 AR6 0.682927 0.932432
28 APR 0.682927 0.932432
29 ADX 0.679012 0.841463
30 CA0 0.679012 0.907895
31 AU1 0.679012 0.933333
32 ANP 0.678571 0.933333
33 AD9 0.674699 0.933333
34 SAP 0.674699 0.909091
35 AGS 0.674699 0.909091
36 ADP PO3 0.674699 0.905405
37 50T 0.670732 0.92
38 PRX 0.662651 0.858974
39 ATF 0.643678 0.921053
40 MAP 0.640449 0.909091
41 A22 0.640449 0.945946
42 GAP 0.639535 0.858974
43 TAD 0.632653 0.923077
44 5AL 0.632184 0.894737
45 SON 0.626506 0.946667
46 ADQ 0.626374 0.907895
47 ALF ADP 0.625 0.8375
48 ADP ALF 0.625 0.8375
49 LMS 0.620253 0.797619
50 VO4 ADP 0.617977 0.894737
51 SRP 0.617977 0.896104
52 ADP VO4 0.617977 0.894737
53 9ZA 0.615385 0.873418
54 25A 0.615385 0.932432
55 9ZD 0.615385 0.873418
56 XYA 0.611111 0.810811
57 RAB 0.611111 0.810811
58 ADN 0.611111 0.810811
59 25L 0.610526 0.945946
60 4AD 0.608696 0.909091
61 A3R 0.608696 0.922078
62 A1R 0.608696 0.922078
63 DAL AMP 0.604396 0.87013
64 OOB 0.597826 0.894737
65 8QN 0.597826 0.894737
66 5SV 0.597826 0.839506
67 9X8 0.595745 0.884615
68 OAD 0.595745 0.907895
69 ADP BMA 0.595745 0.883117
70 AMO 0.591398 0.921053
71 PAJ 0.591398 0.851852
72 AOC 0.585366 0.789474
73 00A 0.585106 0.85
74 AHX 0.585106 0.886076
75 DLL 0.585106 0.894737
76 PTJ 0.583333 0.8625
77 3OD 0.583333 0.907895
78 BIS 0.583333 0.897436
79 3UK 0.578947 0.883117
80 DZD 0.577982 0.923077
81 5AS 0.576471 0.752809
82 5N5 0.573333 0.786667
83 PR8 0.572917 0.864198
84 WAQ 0.572917 0.897436
85 LAD 0.572917 0.875
86 B5V 0.572917 0.871795
87 4TC 0.571429 0.910256
88 TXA 0.56701 0.896104
89 NB8 0.56701 0.886076
90 1ZZ 0.56701 0.831325
91 FYA 0.56701 0.894737
92 ME8 0.56701 0.831325
93 A4D 0.565789 0.786667
94 5CD 0.565789 0.773333
95 ATP A A A 0.565657 0.893333
96 A3P 0.564706 0.931507
97 7D5 0.5625 0.868421
98 PAP 0.561798 0.945205
99 MYR AMP 0.561224 0.809524
100 G5P 0.558824 0.886076
101 M2T 0.556962 0.707317
102 A A 0.556701 0.906667
103 9SN 0.555556 0.839506
104 G2P 0.553191 0.923077
105 7D3 0.552941 0.894737
106 UP5 0.552381 0.884615
107 TXD 0.552381 0.873418
108 JB6 0.55102 0.873418
109 2A5 0.550562 0.907895
110 FA5 0.55 0.896104
111 YAP 0.55 0.884615
112 B5Y 0.55 0.860759
113 B5M 0.55 0.860759
114 G3A 0.54902 0.886076
115 3AM 0.548781 0.891892
116 A2P 0.546512 0.917808
117 7D4 0.545455 0.894737
118 XAH 0.544554 0.853659
119 ATR 0.544444 0.931507
120 EP4 0.544304 0.725
121 AFH 0.543689 0.875
122 GA7 0.543689 0.896104
123 4UV 0.539216 0.860759
124 TYR AMP 0.539216 0.860759
125 GTA 0.538462 0.853659
126 DQV 0.538462 0.92
127 G5A 0.538462 0.772727
128 NAI 0.537736 0.873418
129 DTA 0.5375 0.779221
130 3DH 0.536585 0.74359
131 LAQ 0.533333 0.831325
132 AHZ 0.533333 0.788235
133 MTA 0.530864 0.74359
134 ARG AMP 0.528846 0.821429
135 4UU 0.528846 0.860759
136 7MD 0.528846 0.853659
137 AR6 AR6 0.528846 0.881579
138 48N 0.528302 0.886076
139 LPA AMP 0.528302 0.809524
140 ITT 0.52809 0.905405
141 AMP DBH 0.524272 0.858974
142 NAX 0.523364 0.864198
143 4UW 0.523364 0.829268
144 DND 0.523364 0.896104
145 NXX 0.523364 0.896104
146 6V0 0.523364 0.8625
147 IMO 0.523256 0.891892
148 A4P 0.522936 0.813953
149 HFD 0.521739 0.909091
150 A5A 0.521277 0.77907
151 TSB 0.520833 0.790698
152 TXE 0.518519 0.873418
153 OMR 0.518519 0.843373
154 2AM 0.518072 0.905405
155 6RE 0.517647 0.753086
156 S4M 0.517241 0.681818
157 V3L 0.516129 0.932432
158 SSA 0.515789 0.793103
159 YLP 0.514019 0.833333
160 AP0 0.513761 0.8625
161 UPA 0.513761 0.873418
162 139 0.513514 0.864198
163 T5A 0.513514 0.855422
164 PPS 0.510638 0.841463
165 VMS 0.510417 0.761364
166 A2R 0.510417 0.945946
167 54H 0.510417 0.761364
168 52H 0.510417 0.752809
169 CNA 0.508929 0.896104
170 ZAS 0.505882 0.7375
171 J7C 0.505747 0.7625
172 A3N 0.505747 0.75641
173 5X8 0.505495 0.75641
174 8X1 0.505155 0.747253
175 53H 0.505155 0.752809
176 5CA 0.505155 0.793103
177 TYM 0.504587 0.896104
178 AF3 ADP 3PG 0.504587 0.829268
179 IOT 0.504505 0.845238
180 80F 0.504348 0.833333
181 ADJ 0.5 0.843373
182 7MC 0.5 0.833333
183 AMP NAD 0.5 0.87013
184 OVE 0.5 0.87013
185 YLC 0.5 0.853659
186 YLB 0.5 0.833333
187 P5A 0.49505 0.758242
188 NSS 0.494949 0.793103
189 DSZ 0.494949 0.793103
190 LSS 0.494949 0.755556
191 6AD 0.494737 0.875
192 MAO 0.494382 0.77381
193 DSH 0.494253 0.740741
194 A3D 0.491379 0.883117
195 F2R 0.491228 0.855422
196 9K8 0.490196 0.691489
197 NVA LMS 0.49 0.747253
198 AV2 0.489583 0.881579
199 COD 0.486957 0.825581
200 4TA 0.486957 0.821429
201 NAD 0.486957 0.894737
202 YLA 0.486726 0.833333
203 LEU LMS 0.485149 0.747253
204 NA7 0.485149 0.972973
205 3AT 0.484211 0.958904
206 GJV 0.483146 0.743902
207 AYB 0.482456 0.823529
208 5AD 0.480519 0.716216
209 KAA 0.480392 0.766667
210 GSU 0.480392 0.772727
211 71V 0.477778 0.873418
212 A3G 0.477273 0.792208
213 7D7 0.474359 0.736842
214 G A A A 0.474138 0.839506
215 BTX 0.474138 0.855422
216 6C6 0.473684 0.896104
217 SFG 0.473118 0.766234
218 DAT 0.473118 0.92
219 YSA 0.471698 0.772727
220 PO4 PO4 A A A A PO4 0.470588 0.866667
221 BT5 0.470085 0.845238
222 AVV 0.47 0.910256
223 SMM 0.469388 0.701149
224 SAM 0.46875 0.705882
225 6IA 0.46875 0.829268
226 DTP 0.46875 0.92
227 A7D 0.467391 0.792208
228 M24 0.466667 0.819277
229 SA8 0.463158 0.722892
230 A5D 0.463158 0.779221
231 NAE 0.46281 0.860759
232 MHZ 0.462366 0.712644
233 PGS 0.462366 0.85
234 8PZ 0.462264 0.793103
235 NAJ PZO 0.462185 0.817073
236 DA 0.460674 0.893333
237 D5M 0.460674 0.893333
238 NEC 0.460674 0.717949
239 EAD 0.459677 0.841463
240 2SA 0.459184 0.921053
241 NAQ 0.459016 0.839506
242 SAH 0.458333 0.759494
243 SAI 0.458333 0.75
244 Y3J 0.45679 0.697368
245 A A A 0.456311 0.92
246 AAM 0.455556 0.931507
247 6K6 0.455446 0.893333
248 ZID 0.455285 0.883117
249 S7M 0.454545 0.705882
250 YLY 0.454545 0.823529
251 4YB 0.454545 0.755556
252 AMZ 0.453488 0.88
253 C2R 0.453488 0.868421
254 A3S 0.451613 0.802632
255 Z5A 0.451613 0.772727
256 7DD 0.451613 0.945205
257 U A 0.45 0.873418
258 7C5 0.449541 0.7875
259 101 0.449438 0.868421
260 A G 0.449153 0.85
261 EEM 0.44898 0.705882
262 NAJ PYZ 0.447154 0.77907
263 N6P 0.446602 0.878378
264 ARU 0.446602 0.829268
265 AIR 0.445783 0.864865
266 U A G G 0.445378 0.85
267 P1H 0.445312 0.821429
268 NDE 0.445312 0.896104
269 N0B 0.443548 0.833333
270 A U 0.443478 0.8375
271 NIA 0.443182 0.792683
272 A3T 0.442105 0.789474
273 GEK 0.441176 0.753086
274 GP2 0.438776 0.923077
275 DDS 0.438776 0.868421
276 WSA 0.438596 0.781609
277 7DT 0.4375 0.945205
278 0WD 0.436975 0.886076
279 8BR 0.434783 0.871795
280 AAT 0.434343 0.722892
281 TXP 0.432203 0.886076
282 GGZ 0.431373 0.795181
283 NJP 0.428571 0.909091
284 A6D 0.428571 0.717647
285 FB0 0.427481 0.83908
286 NDC 0.427481 0.8625
287 649 0.426087 0.758242
288 7RA 0.423913 0.918919
289 NDP 0.423729 0.886076
290 0UM 0.423077 0.714286
291 8Q2 0.422414 0.766667
292 QQY 0.422222 0.78481
293 ACK 0.422222 0.826667
294 RGT 0.422018 0.921053
295 FDA 0.421053 0.825581
296 CC5 0.419753 0.808219
297 ANZ 0.419643 0.771084
298 62X 0.419048 0.681818
299 APU 0.418803 0.860759
300 6FA 0.41791 0.833333
301 128 0.417391 0.75
302 ODP 0.416667 0.875
303 3AD 0.416667 0.797297
304 TM1 0.416667 0.747126
305 K15 0.415094 0.697674
306 2BA 0.414894 0.878378
307 CMP 0.414894 0.864865
308 V1N 0.414414 0.881579
309 S8M 0.413462 0.775
310 7RP 0.413043 0.890411
311 2VA 0.412371 0.769231
312 12D 0.412281 0.758621
313 NPW 0.411765 0.876543
314 SFD 0.411765 0.729167
315 FAS 0.411765 0.843373
316 FAD 0.411765 0.843373
317 2FA 0.411765 0.782051
318 QQX 0.411111 0.775
319 62F 0.410072 0.853659
320 AS 0.408602 0.848101
321 FAI 0.408602 0.88
322 RMB 0.408602 0.837838
323 NZQ 0.408333 0.898734
324 GCP 0.407767 0.910256
325 SXZ 0.407407 0.72619
326 RP1 0.406593 0.810127
327 SP1 0.406593 0.810127
328 EO7 0.404255 0.761364
329 NVA 2AD 0.40404 0.753086
330 D3Y 0.403846 0.782051
331 KB1 0.40367 0.714286
332 A C A C 0.403226 0.817073
333 SLU 0.403226 0.744444
334 N01 0.403226 0.87013
335 G 0.402062 0.871795
336 5GP 0.402062 0.871795
337 XNP 0.401639 0.841463
338 NMN AMP PO4 0.401639 0.8375
339 DCA 0.4 0.837209
340 ETB 0.4 0.825581
341 FNK 0.4 0.797753
342 3D1 0.4 0.789474
343 3L1 0.4 0.789474
344 VRT 0.4 0.7625
345 SO8 0.4 0.759494
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ETR; Ligand: APC; Similar sites found with APoc: 145
This union binding pocket(no: 1) in the query (biounit: 5etr.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
1 3LE7 ADE None
2 1MRH FMC None
3 6MJ7 ARG None
4 1KNM LAT None
5 4WQQ MAN None
6 3QDW NDG None
7 2MSB NAG BMA MAN MAN MAN MAN MAN None
8 3QDV NDG None
9 4K55 H6P None
10 1LPD ADE None
11 4YLZ LAT NAG GAL None
12 1BCJ NGA None
13 3QDX CBS None
14 4JGP PYR None
15 3VYK MMA MAN NAG MAN NAG NAG None
16 3GD8 GOL 1.24224
17 3ALT MLB 1.27389
18 5DYO FLU 1.86335
19 2J8R MSL 1.86335
20 3RGA LSB 1.86335
21 1Y13 BIO 1.86335
22 4LCN GNG 1.86335
23 1GT4 UNA 1.88679
24 4INI AMP 2.30769
25 5KJW 53C 2.48447
26 6BHQ NAG NAG FUL BMA MAN MAN NAG GAL 2.48447
27 2D3Y DU 3.10559
28 4WOE ADP 3.10559
29 2GQS ADP 3.10559
30 2GQR ADP 3.10559
31 2WEL K88 3.10559
32 2WBV SIA 3.10559
33 3HIW C2X 3.10559
34 2CJA ATP 3.10559
35 3BP1 GUN 3.10559
36 4DOO DAO 3.10559
37 5LVP ATP 3.10559
38 3VV5 SLZ 3.10559
39 3N8K D1X 3.10559
40 2VN9 GVD 3.10559
41 4DN8 BMA 3.20513
42 4ZES MMA 3.40136
43 5Z3I ADE 3.72671
44 2QES ADE 3.72671
45 1J1R ADE 3.72671
46 1S68 AMP 3.72671
47 2OVW CBI 3.72671
48 3KLL MAL 3.72671
49 4IAW LIZ 3.72671
50 4Z1D PEP 3.72671
51 5Y86 HRM 3.72671
52 5JQ1 ZPF 4.13793
53 2OX9 GAL NAG FUC 4.28571
54 1QCI ADE 4.34783
55 4IMO PWZ 4.34783
56 1M0W ANP 4.34783
57 6GR0 F8W 4.34783
58 2ZL4 ALA ALA ALA ALA 4.34783
59 6FYV 3NG 4.34783
60 3GJB AKG 4.34783
61 1Y2W NAG 4.92958
62 4Z2S NAG 4.92958
63 4Z2S NDG 4.92958
64 2OFE NAG 4.92958
65 1YQC GLV 4.96894
66 4C2C ALA ALA ALA 4.96894
67 1PWB GLC 4.96894
68 4CS9 AMP 4.96894
69 1PWB GLC GLC 4.96894
70 3HMO STU 4.96894
71 6BTP E8J 4.96894
72 6AC9 ANP 4.96894
73 1JPA ANP 5.59006
74 1OJJ GLC GAL 5.59006
75 1OJK GLC BGC 5.59006
76 3AB4 THR 5.59006
77 2VFT SOR 5.59006
78 3THR C2F 5.59006
79 5I35 ANP 5.59006
80 4Q5H ANP 5.76923
81 3P7G MAN 6.16438
82 1RDL MMA 6.19469
83 4Y8D 49J 6.21118
84 5DBX ANP 6.21118
85 2GNK ATP 6.25
86 5KTI TRE 6X6 6.71141
87 3WH2 FLC 6.80272
88 3KU0 ADE 6.8323
89 4DFU QUE 6.8323
90 1TZD ADP 6.8323
91 6E8I PTR 6.8323
92 4C2W ANP 6.8323
93 4XZ3 ACP 6.8323
94 6CZI 38E 7.14286
95 6HKE LMR 7.45342
96 5UI2 SUC 7.45342
97 6HKE MLT 7.45342
98 2Z49 AMG 7.45342
99 5AVF TAU 7.45342
100 1XIM XYL 7.45342
101 2IF8 ADP 7.45342
102 4KZV TRE 7.46269
103 1PVC ILE SER GLU VAL 8.07453
104 5N0L ILE 8.1761
105 3QRC SCR 8.28025
106 1G1T SIA GAL MAG FUC 8.28025
107 5T7I LAT NAG GAL 8.3871
108 2BKK ADP 8.69565
109 1ONX ASP 8.69565
110 2Z3U CRR 8.69565
111 3U6W KIV 8.69565
112 2XDQ MGX 8.69565
113 5AIG VPR 8.8
114 2D24 XYS XYS 9.31677
115 2JFV FLC 9.31677
116 4CNO 9PY 9.31677
117 4TWL ASC 9.31677
118 5W75 SUC 9.93789
119 4G17 0VN 9.93789
120 5IN3 G1P 9.93789
121 1JZN BGC GAL 10.3704
122 2PUL ACP 10.559
123 1OBD AMP 10.559
124 1SL6 GAL NDG FUC 11.1801
125 2TOH HBI 11.1801
126 4BCM T7Z 11.1801
127 1SL4 MAN MAN MAN MAN 11.6129
128 3X01 AMP 11.8012
129 1O9U ADZ 12.4224
130 4YZ5 SLT 12.4224
131 2HBL AMP 13.6646
132 2GPT TLA 14.2857
133 5G6U YJM 14.9068
134 2X5D PLP 14.9068
135 4XBA 5GP 15.528
136 4XBA GMP 15.528
137 5OKT 9XK 16.1491
138 4KBA 1QM 16.1491
139 4RD0 GDP 16.7702
140 5O5Y GLC 19.2547
141 5YK1 ANP 19.2547
142 2J5B TYE 19.8758
143 5OES ADP 20.4969
144 3LQV ADE 20.5128
145 4LRJ ANP 23.6025
Pocket No.: 2; Query (leader) PDB : 5ETR; Ligand: 5RW; Similar sites found with APoc: 145
This union binding pocket(no: 2) in the query (biounit: 5etr.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
1 3LE7 ADE None
2 1MRH FMC None
3 6MJ7 ARG None
4 1KNM LAT None
5 4WQQ MAN None
6 3QDW NDG None
7 2MSB NAG BMA MAN MAN MAN MAN MAN None
8 3QDV NDG None
9 4K55 H6P None
10 1LPD ADE None
11 4YLZ LAT NAG GAL None
12 1BCJ NGA None
13 3QDX CBS None
14 4JGP PYR None
15 3VYK MMA MAN NAG MAN NAG NAG None
16 3GD8 GOL 1.24224
17 3ALT MLB 1.27389
18 5DYO FLU 1.86335
19 2J8R MSL 1.86335
20 3RGA LSB 1.86335
21 1Y13 BIO 1.86335
22 4LCN GNG 1.86335
23 1GT4 UNA 1.88679
24 4INI AMP 2.30769
25 5KJW 53C 2.48447
26 6BHQ NAG NAG FUL BMA MAN MAN NAG GAL 2.48447
27 2D3Y DU 3.10559
28 4WOE ADP 3.10559
29 2GQS ADP 3.10559
30 2GQR ADP 3.10559
31 2WEL K88 3.10559
32 2WBV SIA 3.10559
33 3HIW C2X 3.10559
34 2CJA ATP 3.10559
35 3BP1 GUN 3.10559
36 4DOO DAO 3.10559
37 5LVP ATP 3.10559
38 3VV5 SLZ 3.10559
39 3N8K D1X 3.10559
40 2VN9 GVD 3.10559
41 4DN8 BMA 3.20513
42 4ZES MMA 3.40136
43 5Z3I ADE 3.72671
44 2QES ADE 3.72671
45 1J1R ADE 3.72671
46 1S68 AMP 3.72671
47 2OVW CBI 3.72671
48 3KLL MAL 3.72671
49 4IAW LIZ 3.72671
50 4Z1D PEP 3.72671
51 5Y86 HRM 3.72671
52 5JQ1 ZPF 4.13793
53 2OX9 GAL NAG FUC 4.28571
54 1QCI ADE 4.34783
55 4IMO PWZ 4.34783
56 1M0W ANP 4.34783
57 6GR0 F8W 4.34783
58 2ZL4 ALA ALA ALA ALA 4.34783
59 6FYV 3NG 4.34783
60 3GJB AKG 4.34783
61 1Y2W NAG 4.92958
62 4Z2S NAG 4.92958
63 4Z2S NDG 4.92958
64 2OFE NAG 4.92958
65 1YQC GLV 4.96894
66 4C2C ALA ALA ALA 4.96894
67 1PWB GLC 4.96894
68 4CS9 AMP 4.96894
69 1PWB GLC GLC 4.96894
70 3HMO STU 4.96894
71 6BTP E8J 4.96894
72 6AC9 ANP 4.96894
73 1JPA ANP 5.59006
74 1OJJ GLC GAL 5.59006
75 1OJK GLC BGC 5.59006
76 3AB4 THR 5.59006
77 2VFT SOR 5.59006
78 3THR C2F 5.59006
79 5I35 ANP 5.59006
80 4Q5H ANP 5.76923
81 3P7G MAN 6.16438
82 1RDL MMA 6.19469
83 4Y8D 49J 6.21118
84 5DBX ANP 6.21118
85 2GNK ATP 6.25
86 5KTI TRE 6X6 6.71141
87 3WH2 FLC 6.80272
88 3KU0 ADE 6.8323
89 4DFU QUE 6.8323
90 1TZD ADP 6.8323
91 6E8I PTR 6.8323
92 4C2W ANP 6.8323
93 4XZ3 ACP 6.8323
94 6CZI 38E 7.14286
95 6HKE LMR 7.45342
96 5UI2 SUC 7.45342
97 6HKE MLT 7.45342
98 2Z49 AMG 7.45342
99 5AVF TAU 7.45342
100 1XIM XYL 7.45342
101 2IF8 ADP 7.45342
102 4KZV TRE 7.46269
103 1PVC ILE SER GLU VAL 8.07453
104 5N0L ILE 8.1761
105 3QRC SCR 8.28025
106 1G1T SIA GAL MAG FUC 8.28025
107 5T7I LAT NAG GAL 8.3871
108 2BKK ADP 8.69565
109 1ONX ASP 8.69565
110 2Z3U CRR 8.69565
111 3U6W KIV 8.69565
112 2XDQ MGX 8.69565
113 5AIG VPR 8.8
114 2D24 XYS XYS 9.31677
115 2JFV FLC 9.31677
116 4CNO 9PY 9.31677
117 4TWL ASC 9.31677
118 5W75 SUC 9.93789
119 4G17 0VN 9.93789
120 5IN3 G1P 9.93789
121 1JZN BGC GAL 10.3704
122 2PUL ACP 10.559
123 1OBD AMP 10.559
124 1SL6 GAL NDG FUC 11.1801
125 2TOH HBI 11.1801
126 4BCM T7Z 11.1801
127 1SL4 MAN MAN MAN MAN 11.6129
128 3X01 AMP 11.8012
129 1O9U ADZ 12.4224
130 4YZ5 SLT 12.4224
131 2HBL AMP 13.6646
132 2GPT TLA 14.2857
133 5G6U YJM 14.9068
134 2X5D PLP 14.9068
135 4XBA 5GP 15.528
136 4XBA GMP 15.528
137 5OKT 9XK 16.1491
138 4KBA 1QM 16.1491
139 4RD0 GDP 16.7702
140 5O5Y GLC 19.2547
141 5YK1 ANP 19.2547
142 2J5B TYE 19.8758
143 5OES ADP 20.4969
144 3LQV ADE 20.5128
145 4LRJ ANP 23.6025
Pocket No.: 3; Query (leader) PDB : 5ETR; Ligand: APC; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 5etr.bio2) has 70 residues
No: Leader PDB Ligand Sequence Similarity
1 1Y7P RIP None
2 1KQW RTL None
3 4NTM 2K8 None
4 5V3D FCN 2.06897
5 1DQN IMU 3.10559
6 4IPN 1FT 3.72671
7 6F90 MVL 4.34783
8 2DW7 SRT 4.34783
9 4HZO COA 4.34783
10 6F92 MVL 4.96894
11 2GGX NPJ 5
12 4AVV CD 6.8323
13 4RP9 ASC 6.8323
14 5UXM PEP 7.45342
15 3N1S 5GP 8.40336
16 2IGA XX3 8.69565
17 3GXA MET 10.559
18 5X7Q GLC GLC GLC GLC GLC 11.8012
19 1K9J NAG MAN MAN MAN NAG 12.9496
Pocket No.: 4; Query (leader) PDB : 5ETR; Ligand: 5RW; Similar sites found with APoc: 19
This union binding pocket(no: 4) in the query (biounit: 5etr.bio2) has 70 residues
No: Leader PDB Ligand Sequence Similarity
1 1Y7P RIP None
2 1KQW RTL None
3 4NTM 2K8 None
4 5V3D FCN 2.06897
5 1DQN IMU 3.10559
6 4IPN 1FT 3.72671
7 6F90 MVL 4.34783
8 2DW7 SRT 4.34783
9 4HZO COA 4.34783
10 6F92 MVL 4.96894
11 2GGX NPJ 5
12 4AVV CD 6.8323
13 4RP9 ASC 6.8323
14 5UXM PEP 7.45342
15 3N1S 5GP 8.40336
16 2IGA XX3 8.69565
17 3GXA MET 10.559
18 5X7Q GLC GLC GLC GLC GLC 11.8012
19 1K9J NAG MAN MAN MAN NAG 12.9496
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