Receptor
PDB id Resolution Class Description Source Keywords
2W5A 1.55 Å EC: 2.7.11.1 HUMAN NEK2 KINASE ADP-BOUND HOMO SAPIENS SER/THR PROTEIN KINASE KINASE NUCLEUS MEIOSIS MITOSIS CYTOPLASM SERINE/THREONINE-PROTEIN KINASE METAL-BINDING PHOSPHOPROTEIN NUCLEOTIDE-BINDING MAGNESIUM CELL CYCLE ATP-BINDING TRANSFERASE CENTROSOME SPLITTING ALTERNATIVE SPLICING COILED COIL POLYMORPHISM CELL DIVISION
Ref.: INSIGHTS INTO THE CONFORMATIONAL VARIABILITY AND REGULATION OF HUMAN NEK2 KINASE. J.MOL.BIOL. V. 386 476 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADP A:1280;
Valid;
none;
submit data
427.201 C10 H15 N5 O10 P2 c1nc(...
EDO A:1282;
A:1283;
A:1284;
A:1285;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MG A:1281;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A4X 2.4 Å EC: 2.7.11.1 NEK2-EDE BOUND TO CCT248662 HOMO SAPIENS TRANSFERASE PROTEIN KINASE MITOSIS
Ref.: DESIGN OF POTENT AND SELECTIVE HYBRID INHIBITORS OF MITOTIC KINASE NEK2: STRUCTURE-ACTIVITY RELATIONSHI STRUCTURAL BIOLOGY, AND CELLULAR ACTIVITY. J.MED.CHEM. V. 55 3228 2012
Members (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 107 families.
1 5M51 ic50 = 19 uM NU6 C19 H22 N6 O2 c1cc(cc(c1....
2 2XKD ic50 = 2.3 uM T3M C20 H19 N3 O5 COc1cc(cc(....
3 2XNO ic50 = 6.57 uM ED8 C26 H25 F3 N4 O3 S CN1CCC(CC1....
4 2W5B - SAP C10 H16 N5 O12 P3 S c1nc(c2c(n....
5 5M57 ic50 = 12 uM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
6 4A4X ic50 = 0.059 uM JUP C28 H27 F3 N4 O2 S C[C@H](c1c....
7 2XK4 ic50 = 16.9 uM OL2 C22 H23 N3 O6 CCOc1cc(cc....
8 2XKC ic50 = 2.6 uM 4VQ C21 H21 N3 O5 Cc1cc(ccc1....
9 2XK3 - XK3 C17 H21 N3 O2 S CCc1ccsc1c....
10 2XNP ic50 = 0.66 uM WCX C29 H29 F3 N4 O3 C[C@H](c1c....
11 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
12 2W5A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 5M55 ic50 = 0.24 uM 7GG C17 H20 N6 CCN(CC)/C=....
14 2XNM ic50 = 0.16 uM WGZ C27 H27 F3 N4 O3 S C[C@H](c1c....
15 2XKF ic50 = 0.87 uM BX1 C19 H24 N4 O5 COc1cc(cc(....
16 2JAV ic50 ~ 8 uM 5Z5 C17 H16 Cl N3 O2 Cc1c([nH]c....
17 5M53 ic50 = 0.62 uM 7GJ C21 H26 N6 O2 CN(C)C(=O)....
18 2XK8 ic50 = 2.4 uM 5R1 C21 H21 N3 O6 COc1cc(ccc....
19 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
20 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
21 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
22 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 82 families.
1 5M51 ic50 = 19 uM NU6 C19 H22 N6 O2 c1cc(cc(c1....
2 2XKD ic50 = 2.3 uM T3M C20 H19 N3 O5 COc1cc(cc(....
3 2XNO ic50 = 6.57 uM ED8 C26 H25 F3 N4 O3 S CN1CCC(CC1....
4 2W5B - SAP C10 H16 N5 O12 P3 S c1nc(c2c(n....
5 5M57 ic50 = 12 uM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
6 4A4X ic50 = 0.059 uM JUP C28 H27 F3 N4 O2 S C[C@H](c1c....
7 2XK4 ic50 = 16.9 uM OL2 C22 H23 N3 O6 CCOc1cc(cc....
8 2XKC ic50 = 2.6 uM 4VQ C21 H21 N3 O5 Cc1cc(ccc1....
9 2XK3 - XK3 C17 H21 N3 O2 S CCc1ccsc1c....
10 2XNP ic50 = 0.66 uM WCX C29 H29 F3 N4 O3 C[C@H](c1c....
11 2XK6 - EQH C18 H21 N3 O2 S c1csc(c1C2....
12 2W5A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 5M55 ic50 = 0.24 uM 7GG C17 H20 N6 CCN(CC)/C=....
14 2XNM ic50 = 0.16 uM WGZ C27 H27 F3 N4 O3 S C[C@H](c1c....
15 2XKF ic50 = 0.87 uM BX1 C19 H24 N4 O5 COc1cc(cc(....
16 2JAV ic50 ~ 8 uM 5Z5 C17 H16 Cl N3 O2 Cc1c([nH]c....
17 5M53 ic50 = 0.62 uM 7GJ C21 H26 N6 O2 CN(C)C(=O)....
18 2XK8 ic50 = 2.4 uM 5R1 C21 H21 N3 O6 COc1cc(ccc....
19 2WQO - VGK C21 H20 N2 O5 COc1cc(cc(....
20 2XKE ic50 = 4.2 uM WI2 C17 H20 N4 O3 COc1cccc(c....
21 2XNN - 430 C21 H16 F3 N3 O2 S C[C@H](c1c....
22 2XK7 ic50 = 1.5 uM 30E C21 H28 N4 O5 CC[C@H]1C[....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 5M51 ic50 = 19 uM NU6 C19 H22 N6 O2 c1cc(cc(c1....
2 2XKD ic50 = 2.3 uM T3M C20 H19 N3 O5 COc1cc(cc(....
3 2XNO ic50 = 6.57 uM ED8 C26 H25 F3 N4 O3 S CN1CCC(CC1....
4 2W5B - SAP C10 H16 N5 O12 P3 S c1nc(c2c(n....
5 5M57 ic50 = 12 uM 4SP C18 H22 N6 O3 S c1cc(ccc1N....
6 4A4X ic50 = 0.059 uM JUP C28 H27 F3 N4 O2 S C[C@H](c1c....
7 2XK4 ic50 = 16.9 uM OL2 C22 H23 N3 O6 CCOc1cc(cc....
8 2XKC ic50 = 2.6 uM 4VQ C21 H21 N3 O5 Cc1cc(ccc1....
9 2XK3 - XK3 C17 H21 N3 O2 S CCc1ccsc1c....
10 2XNP ic50 = 0.66 uM WCX C29 H29 F3 N4 O3 C[C@H](c1c....
11 2W5A - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 5M55 ic50 = 0.24 uM 7GG C17 H20 N6 CCN(CC)/C=....
13 2XNM ic50 = 0.16 uM WGZ C27 H27 F3 N4 O3 S C[C@H](c1c....
14 2XKF ic50 = 0.87 uM BX1 C19 H24 N4 O5 COc1cc(cc(....
15 2JAV ic50 ~ 8 uM 5Z5 C17 H16 Cl N3 O2 Cc1c([nH]c....
16 5M53 ic50 = 0.62 uM 7GJ C21 H26 N6 O2 CN(C)C(=O)....
17 2XK8 ic50 = 2.4 uM 5R1 C21 H21 N3 O6 COc1cc(ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADP; Similar ligands found: 435
No: Ligand ECFP6 Tc MDL keys Tc
1 ADP 1 1
2 ATP 0.9 1
3 A2D 0.895522 0.971831
4 AQP 0.887324 1
5 5FA 0.887324 1
6 AP5 0.884058 0.971831
7 B4P 0.884058 0.971831
8 BA3 0.869565 0.971831
9 AN2 0.84507 0.985915
10 M33 0.833333 0.958333
11 ACQ 0.826667 0.972222
12 A 0.823529 0.971429
13 AMP 0.823529 0.971429
14 ACP 0.821918 0.972222
15 AR6 0.810811 0.971831
16 APR 0.810811 0.971831
17 ANP 0.802632 0.972222
18 AD9 0.8 0.972222
19 AGS 0.8 0.945946
20 SAP 0.8 0.945946
21 ADX 0.783784 0.873418
22 CA0 0.783784 0.945205
23 TAT 0.779221 0.958904
24 AMP MG 0.774648 0.891892
25 50T 0.773333 0.958333
26 ABM 0.763889 0.917808
27 APC 0.763158 0.958904
28 PRX 0.763158 0.893333
29 ATF 0.759494 0.958904
30 A22 0.753086 0.985915
31 A12 0.743243 0.958904
32 AP2 0.743243 0.958904
33 ADP MG 0.736842 0.905405
34 SRA 0.736111 0.918919
35 ADQ 0.73494 0.945205
36 25L 0.732558 0.985915
37 ADP BEF 0.727273 0.881579
38 BEF ADP 0.727273 0.881579
39 5AL 0.725 0.931507
40 2A5 0.717949 0.918919
41 A1R 0.714286 0.907895
42 AU1 0.714286 0.972222
43 ADP PO3 0.708861 0.943662
44 PAP 0.708861 0.985714
45 ATR 0.708861 0.971429
46 SRP 0.707317 0.906667
47 7D3 0.706667 0.905405
48 25A 0.702381 0.971831
49 ATP MG 0.7 0.905405
50 OAD 0.697674 0.945205
51 RBY 0.6875 0.932432
52 ADV 0.6875 0.932432
53 00A 0.686047 0.883117
54 5SV 0.682353 0.848101
55 8QN 0.682353 0.931507
56 OOB 0.682353 0.931507
57 3OD 0.681818 0.945205
58 BIS 0.681818 0.933333
59 ADP ALF 0.674699 0.87013
60 ALF ADP 0.674699 0.87013
61 AMO 0.674419 0.932432
62 4AD 0.674419 0.92
63 PAJ 0.674419 0.884615
64 GAP 0.670732 0.893333
65 MAP 0.670588 0.945946
66 DLL 0.666667 0.931507
67 ANP MG 0.666667 0.894737
68 VO4 ADP 0.666667 0.931507
69 AHX 0.666667 0.896104
70 ADP VO4 0.666667 0.931507
71 PTJ 0.662921 0.896104
72 3UK 0.659091 0.918919
73 SON 0.658228 0.932432
74 LAD 0.651685 0.860759
75 WAQ 0.651685 0.883117
76 PR8 0.651685 0.85
77 ITT 0.65 0.943662
78 7D4 0.65 0.905405
79 G5P 0.648936 0.921053
80 RAB 0.647059 0.84507
81 ADN 0.647059 0.84507
82 XYA 0.647059 0.84507
83 TXA 0.644444 0.932432
84 1ZZ 0.644444 0.839506
85 ME8 0.644444 0.839506
86 NB8 0.644444 0.896104
87 FYA 0.644444 0.905405
88 6AD 0.642857 0.909091
89 ADP BMA 0.640449 0.918919
90 G3A 0.638298 0.921053
91 DAL AMP 0.632184 0.905405
92 AFH 0.631579 0.884615
93 9SN 0.630435 0.871795
94 GTA 0.625 0.886076
95 YAP 0.623656 0.894737
96 FA5 0.623656 0.906667
97 UP5 0.622449 0.92
98 XAH 0.617021 0.839506
99 AV2 0.616279 0.917808
100 AOC 0.615385 0.821918
101 48N 0.612245 0.896104
102 4UV 0.610526 0.894737
103 TXD 0.606061 0.907895
104 DND 0.606061 0.932432
105 NAX 0.606061 0.873418
106 NXX 0.606061 0.932432
107 NAI 0.606061 0.907895
108 6V0 0.606061 0.896104
109 5N5 0.605634 0.819444
110 5AS 0.604938 0.77907
111 A4P 0.60396 0.843373
112 DAT 0.60241 0.905405
113 A2R 0.602273 0.985915
114 TXE 0.6 0.907895
115 OMR 0.6 0.851852
116 4UU 0.597938 0.894737
117 A A 0.597826 0.944444
118 A4D 0.597222 0.819444
119 5CD 0.597222 0.805556
120 AP0 0.594059 0.896104
121 4TC 0.594059 0.896104
122 A3P 0.592593 0.971429
123 139 0.592233 0.873418
124 T5A 0.592233 0.841463
125 7D5 0.592105 0.878378
126 ATP A A A 0.589474 0.930556
127 LAQ 0.585859 0.839506
128 MYR AMP 0.585106 0.817073
129 YLP 0.58 0.819277
130 UPA 0.578431 0.907895
131 7DD 0.578313 0.985714
132 ADJ 0.576923 0.851852
133 3AM 0.576923 0.929577
134 COD 0.575472 0.811765
135 NAD 0.575472 0.931507
136 3AT 0.574713 0.971831
137 JB6 0.574468 0.883117
138 4UW 0.574257 0.860759
139 EP4 0.573333 0.753247
140 A2P 0.573171 0.957143
141 CNA 0.571429 0.932432
142 TYM 0.568627 0.906667
143 PPS 0.568182 0.873418
144 TYR AMP 0.56701 0.881579
145 DTA 0.565789 0.786667
146 M2T 0.565789 0.734177
147 AR6 AR6 0.565657 0.917808
148 A3D 0.564815 0.918919
149 3DH 0.564103 0.773333
150 G5A 0.563218 0.77907
151 YLB 0.563107 0.819277
152 YLC 0.563107 0.839506
153 AMP DBH 0.561224 0.893333
154 MTA 0.558442 0.773333
155 DTP 0.556818 0.905405
156 AHZ 0.554455 0.817073
157 NA7 0.553191 0.958904
158 IOT 0.552381 0.831325
159 7MD 0.55 0.8625
160 ZAS 0.55 0.766234
161 IMO 0.548781 0.929577
162 YLA 0.54717 0.819277
163 NAE 0.544643 0.894737
164 TAD 0.544554 0.884615
165 A5A 0.544444 0.807229
166 2AM 0.544304 0.943662
167 TSB 0.543478 0.819277
168 6RE 0.54321 0.759494
169 AYB 0.542056 0.809524
170 NAQ 0.539823 0.871795
171 V3L 0.539326 0.971831
172 ARG AMP 0.539216 0.829268
173 AF3 ADP 3PG 0.538462 0.8375
174 SSA 0.538462 0.8
175 LA8 ALF 3PG 0.538462 0.8375
176 ALF ADP 3PG 0.538462 0.8375
177 ZID 0.535088 0.918919
178 LPA AMP 0.533981 0.817073
179 54H 0.532609 0.788235
180 52H 0.532609 0.77907
181 VMS 0.532609 0.788235
182 BTX 0.53211 0.841463
183 J7C 0.53012 0.769231
184 A3N 0.53012 0.786667
185 5X8 0.528736 0.763158
186 BT5 0.527273 0.831325
187 5CA 0.526882 0.8
188 53H 0.526882 0.77907
189 ARU 0.526316 0.860759
190 EAD 0.525862 0.873418
191 RGT 0.525253 0.958904
192 OVE 0.52439 0.905405
193 S4M 0.52381 0.666667
194 7DT 0.522727 0.985714
195 GDP 0.522222 0.92
196 DDS 0.522222 0.878378
197 AVV 0.521277 0.896104
198 NDE 0.521008 0.932432
199 7MC 0.518868 0.841463
200 DSH 0.518072 0.725
201 MAO 0.517647 0.759036
202 LSS 0.515789 0.761364
203 DSZ 0.515789 0.8
204 NSS 0.515789 0.8
205 P5A 0.515464 0.744444
206 DZD 0.513514 0.884615
207 NVA LMS 0.510417 0.761364
208 12D 0.509615 0.785714
209 NAD IBO 0.509091 0.87013
210 M24 0.508772 0.85
211 YLY 0.508772 0.809524
212 P1H 0.508333 0.851852
213 5AD 0.506849 0.746479
214 GJV 0.505882 0.75
215 LEU LMS 0.505155 0.761364
216 G A A A 0.504505 0.871795
217 4TA 0.504505 0.807229
218 NAJ PZO 0.504425 0.848101
219 KAA 0.5 0.752809
220 NDC 0.5 0.871795
221 7D7 0.5 0.743243
222 71V 0.5 0.907895
223 A3G 0.5 0.8
224 128 0.5 0.776471
225 GSU 0.5 0.77907
226 N0B 0.495726 0.819277
227 NJP 0.495495 0.945946
228 ODP 0.495495 0.909091
229 2SA 0.494624 0.932432
230 6C6 0.494505 0.881579
231 SFG 0.494382 0.75
232 0WD 0.491071 0.921053
233 YSA 0.490196 0.77907
234 PO4 PO4 A A A A PO4 0.489796 0.902778
235 6IA 0.48913 0.8375
236 SAM 0.48913 0.690476
237 A7D 0.488636 0.776316
238 6FA 0.488 0.841463
239 FB0 0.487805 0.804598
240 NAJ PYZ 0.487179 0.85
241 IDP 0.483516 0.918919
242 A5D 0.483516 0.786667
243 SA8 0.483516 0.707317
244 MHZ 0.483146 0.697674
245 PGS 0.483146 0.883117
246 D5M 0.482353 0.878378
247 DA 0.482353 0.878378
248 NEC 0.482353 0.746667
249 NIA 0.481928 0.822785
250 Y3J 0.480519 0.726027
251 FAD 0.480315 0.851852
252 FAS 0.480315 0.851852
253 FDA 0.48 0.833333
254 N6P 0.479592 0.915493
255 GGZ 0.479167 0.825
256 SAH 0.478261 0.74359
257 SAI 0.478261 0.734177
258 NPW 0.477477 0.886076
259 NDP 0.477477 0.921053
260 AAM 0.476744 0.971429
261 AMZ 0.47561 0.916667
262 C2R 0.47561 0.90411
263 A A A 0.474747 0.905405
264 GTP 0.473684 0.92
265 U A G G 0.473684 0.883117
266 SMM 0.473684 0.686047
267 TXP 0.473214 0.921053
268 NZQ 0.473214 0.909091
269 A3S 0.47191 0.810811
270 AMP NAD 0.470588 0.881579
271 SFD 0.46875 0.734043
272 AIR 0.468354 0.901408
273 AAT 0.468085 0.707317
274 EEM 0.468085 0.690476
275 Z5A 0.466667 0.77907
276 7C5 0.466667 0.818182
277 J7V 0.466667 0.833333
278 62F 0.465649 0.8625
279 FAY 0.462121 0.8625
280 ETB 0.461538 0.833333
281 DCA 0.461538 0.823529
282 A3T 0.461538 0.821918
283 A6D 0.46 0.722892
284 A U 0.459459 0.87013
285 6K6 0.459184 0.930556
286 GEK 0.459184 0.7375
287 RFL 0.458647 0.821429
288 S7M 0.458333 0.690476
289 NAP 0.458333 0.945205
290 4YB 0.457944 0.761364
291 WSA 0.454545 0.788235
292 TAP 0.454545 0.907895
293 FNK 0.454545 0.804598
294 COA 0.453782 0.823529
295 0T1 0.453782 0.823529
296 101 0.453488 0.878378
297 XNP 0.452174 0.873418
298 NA0 0.45082 0.932432
299 7RP 0.448276 0.928571
300 GP3 0.446809 0.921053
301 TM1 0.446602 0.77381
302 APU 0.446429 0.894737
303 PUA 0.445378 0.884615
304 V1N 0.443396 0.917808
305 7RA 0.443182 0.957747
306 30N 0.442623 0.752688
307 CAO 0.442623 0.795455
308 AMX 0.442623 0.833333
309 COS 0.442623 0.804598
310 ACK 0.44186 0.861111
311 QQY 0.44186 0.815789
312 649 0.441441 0.744444
313 0UM 0.44 0.698795
314 NHD 0.439655 0.905405
315 CMX 0.439024 0.823529
316 SCO 0.439024 0.823529
317 GCP 0.438776 0.896104
318 8BR 0.438202 0.906667
319 GNH 0.4375 0.907895
320 3AD 0.4375 0.805556
321 62X 0.435644 0.666667
322 ACO 0.435484 0.795455
323 FCX 0.435484 0.795455
324 FAM 0.435484 0.804598
325 GNP 0.434343 0.896104
326 NMX 0.433071 0.76087
327 MGP 0.43299 0.884615
328 PLP AAD 0.432203 0.741573
329 26A 0.432099 0.763158
330 HAX 0.432 0.804598
331 K15 0.431373 0.682353
332 DG1 0.430894 0.921053
333 1DG 0.430894 0.921053
334 QQX 0.430233 0.805195
335 2VA 0.430108 0.8
336 S8M 0.43 0.759494
337 2MC 0.429688 0.769231
338 3KK 0.428571 0.804598
339 6G0 0.428571 0.884615
340 FYN 0.428571 0.823529
341 P5F 0.428571 0.823529
342 NAD BBN 0.428571 0.841463
343 U G A 0.427481 0.839506
344 AS 0.426966 0.833333
345 FAI 0.426966 0.916667
346 RMB 0.426966 0.873239
347 1RB 0.425287 0.885714
348 MCD 0.425197 0.804598
349 OXK 0.425197 0.804598
350 COK 0.425197 0.804598
351 CA6 0.425197 0.729167
352 SOP 0.425197 0.804598
353 G1R 0.424242 0.907895
354 CC5 0.423077 0.816901
355 SXZ 0.423077 0.710843
356 F2N 0.422535 0.813953
357 NAD CJ3 0.422222 0.811765
358 ANZ 0.422018 0.8
359 CMC 0.421875 0.804598
360 CO6 0.421875 0.804598
361 1VU 0.421875 0.795455
362 ZDA 0.421053 0.864865
363 GDD 0.420561 0.884615
364 GKE 0.420561 0.884615
365 GDC 0.420561 0.884615
366 NFD 0.420168 0.883117
367 GSP 0.42 0.873418
368 D3Y 0.42 0.789474
369 MC4 0.419847 0.76087
370 3L1 0.419753 0.773333
371 3D1 0.419753 0.773333
372 FA9 0.41958 0.864198
373 5GP 0.419355 0.906667
374 G 0.419355 0.906667
375 KB1 0.419048 0.698795
376 SCD 0.418605 0.823529
377 CAJ 0.418605 0.804598
378 2BA 0.417582 0.915493
379 CMP 0.417582 0.901408
380 SO8 0.416667 0.789474
381 N01 0.416667 0.905405
382 VRT 0.416667 0.769231
383 3HC 0.415385 0.813953
384 A1S 0.415385 0.804598
385 BCO 0.415385 0.804598
386 IVC 0.415385 0.813953
387 MLC 0.415385 0.804598
388 1HE 0.415385 0.786517
389 NMN AMP PO4 0.415254 0.87013
390 2FA 0.414634 0.813333
391 MGO 0.414141 0.860759
392 3NZ 0.413462 0.782051
393 MCA 0.412214 0.795455
394 CAA 0.412214 0.813953
395 YE1 0.412214 0.813953
396 COO 0.412214 0.804598
397 GAV 0.411765 0.884615
398 P2P 0.411111 0.902778
399 JLN 0.411111 0.890411
400 ZZB 0.410256 0.77381
401 CNV FAD 0.410072 0.793103
402 SCA 0.409091 0.804598
403 RP1 0.409091 0.842105
404 103 0.409091 0.837838
405 2CP 0.409091 0.795455
406 SP1 0.409091 0.842105
407 PAX 0.408 0.829268
408 FAD NBT 0.407143 0.75
409 NVA 2AD 0.40625 0.74359
410 COW 0.406015 0.795455
411 BYC 0.406015 0.804598
412 2KQ 0.406015 0.786517
413 COF 0.406015 0.786517
414 3CP 0.406015 0.804598
415 IRC 0.406015 0.813953
416 1GZ 0.406015 0.795455
417 HGG 0.406015 0.804598
418 CA8 0.406015 0.729167
419 G2P 0.405941 0.884615
420 SLU 0.404959 0.770115
421 U A C C 0.404959 0.858974
422 RBZ 0.404494 0.849315
423 1CZ 0.404412 0.795455
424 BCA 0.402985 0.795455
425 FAQ 0.402985 0.804598
426 4CA 0.402985 0.795455
427 MTP 0.402439 0.730769
428 8OD 0.402062 0.945205
429 CO7 0.401515 0.804598
430 DAL FAD PER 0.401408 0.809524
431 G2R 0.4 0.884615
432 HXC 0.4 0.786517
433 ENQ 0.4 0.916667
434 GMV 0.4 0.896104
435 GRA 0.4 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A4X; Ligand: JUP; Similar sites found: 305
This union binding pocket(no: 1) in the query (biounit: 4a4x.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PDT ADP 0.00009609 0.50936 1.45455
2 3T1A 5MA 0.008132 0.40733 1.79211
3 4ZS4 ATP 0.00002466 0.51912 2.15054
4 5MW8 ATP 0.00003953 0.46787 2.15054
5 2PYW ADP 0.00002157 0.46473 2.15054
6 2YW2 ATP 0.005135 0.41281 2.15054
7 3VOT ADP 0.0006567 0.4805 2.50896
8 3W0O ADP 0.00182 0.4034 2.50896
9 3W0O HY0 0.00182 0.4034 2.50896
10 4WOP CTP 0.009315 0.41153 2.66667
11 4FE2 ADP 0.003657 0.43885 2.7451
12 5V3D FCN 0.03026 0.40572 2.75862
13 4GYI ADP 0.00008909 0.51705 2.86738
14 2CFM AMP 0.0007863 0.47662 2.86738
15 1IA9 ANP 0.0003229 0.46956 2.86738
16 4U98 ACP 0.0007958 0.46108 2.86738
17 3V4S ATP 0.0006407 0.41786 2.86738
18 3V4S ADP 0.005268 0.40795 2.86738
19 5W0N UPU 0.03808 0.40011 2.97767
20 3UDZ ADP 0.00001303 0.46701 3.22581
21 3ETH ATP 0.0008686 0.4138 3.22581
22 1IHU AF3 0.006488 0.40521 3.22581
23 1Z03 OCH 0.03621 0.40128 3.22581
24 1IHU ADP 0.007001 0.40079 3.22581
25 3X01 AMP 0.000935 0.48819 3.58423
26 3WVR AMP 0.001019 0.4608 3.58423
27 3JQ3 ADP 0.02559 0.4013 3.58423
28 4B1L FRU 0.008827 0.42593 3.63636
29 2D6M LBT 0.01382 0.41582 3.77358
30 2GQS ADP 0.002626 0.43706 3.79747
31 4CC6 L5Y 0.001235 0.47238 3.94265
32 4UWH JXM 0.007468 0.41978 3.94265
33 2YRX AMP 0.0204 0.41647 3.94265
34 4OCJ NDG 0.004212 0.41424 3.94265
35 3IAA TYD 0.006462 0.40846 3.94265
36 4N7C AEF 0.03356 0.40239 3.97727
37 1EHI ADP 0.003516 0.42353 4.24403
38 3ORQ ADP 0.0003463 0.46375 4.30108
39 3TII ANP 0.002645 0.45046 4.30108
40 1I7L ATP 0.001056 0.41939 4.30108
41 2PUZ NIG 0.02357 0.41116 4.30108
42 1S9D AFB 0.01257 0.41676 4.4335
43 1I06 TZL 0.005619 0.44387 4.44444
44 5I35 ANP 0.00002834 0.52814 4.6595
45 4IV9 TSR 0.0006486 0.5083 4.6595
46 3K5I ADP 0.0006016 0.45332 4.6595
47 3URB DPF 0.02214 0.41369 4.6595
48 1Q8A HCS 0.02546 0.40977 4.6595
49 4WW7 AMP 0.0000177 0.4757 4.81283
50 4QPW XYP XYP XYP 0.02723 0.40526 4.92958
51 2IF8 ADP 0.0002968 0.51061 5.01792
52 5GZ9 ANP 0.000003792 0.50599 5.01792
53 2JKG PRO PRO PRO PRO PRO PRO PRO PRO 0.0133 0.41807 5.02793
54 2QX0 PH2 0.001071 0.48652 5.03145
55 3AB4 THR 0.009374 0.42312 5.05618
56 2DTJ THR 0.01953 0.4072 5.05618
57 2CBT TH2 0.0251 0.40971 5.35714
58 4RDL FUC GAL NDG FUC 0.008106 0.43734 5.37634
59 3OKP GDD 0.01282 0.40861 5.37634
60 2IO8 ADP 0.005259 0.40302 5.37634
61 1KJ1 MAN 0.0347 0.40597 5.50459
62 4OCV ANP 0.0004839 0.46177 5.73477
63 2VPQ ANP 0.0002964 0.43525 5.73477
64 1VRP IOM 0.01694 0.42364 5.73477
65 5LXT ACP 0.004339 0.4095 5.73477
66 1VRP ADP 0.01448 0.4061 5.73477
67 1J3R 6PG 0.01208 0.41763 5.78947
68 1OIJ AKG 0.007405 0.43772 6.09319
69 2XZ9 PYR 0.02546 0.40981 6.09319
70 5VZ0 ADP 0.0004782 0.40833 6.09319
71 3ZGJ RMN 0.03067 0.40511 6.09319
72 1ZP9 ATP 0.00004671 0.52419 6.20155
73 1ZTH ADP 0.00002095 0.42582 6.20155
74 2RIF AMP 0.0165 0.4034 6.38298
75 3VPC ADP 0.0000574 0.49274 6.45161
76 2BKK ADP 0.005126 0.43173 6.50888
77 4CPB GAL CN8 0.024 0.41456 6.61157
78 1QXA GLY GLY GLY 0.03244 0.40158 6.80851
79 3I0O ADP 0.0003244 0.49571 6.81004
80 1C1X HFA 0.01031 0.41697 6.81004
81 5FCF GLY GLY GLY 0.01411 0.41451 6.81004
82 1BW9 PPY 0.01141 0.41102 6.81004
83 1T36 ADP 0.002742 0.41013 6.81004
84 2YMZ LAT 0.009627 0.40923 6.92308
85 3VPB ADP 0.00004483 0.48345 7.14286
86 3VPB GLU 0.02207 0.41478 7.14286
87 4DFU QUE 0.004392 0.44947 7.16846
88 5C4L 4XR 0.0004745 0.44517 7.16846
89 5C4L SIS 0.001873 0.42112 7.16846
90 5NCY 8TK 0.0007533 0.4168 7.16846
91 3DGY 2GP 0.002974 0.46067 7.2165
92 1TZD ADP 0.001235 0.48208 7.27273
93 5K2M ADP 0.0001544 0.44979 7.32601
94 4LI4 AMP 0.006092 0.43708 7.35294
95 2PUL ACP 0.000003752 0.5688 7.52688
96 3TDV GDP 0.0003206 0.47441 7.52688
97 4D4U FUC GAL NAG 0.01699 0.42122 7.52688
98 1W2D ADP 0.000317 0.4962 7.54717
99 1TQP ATP 0.00002197 0.50058 7.8853
100 4ANW O92 0.0001067 0.4373 8.24373
101 5T7I LAT NAG GAL 0.02829 0.40797 8.3871
102 4R78 AMP 0.0004351 0.49545 8.41424
103 5MRH Q9Z 0.01676 0.41461 8.60215
104 1CKM GTP 0.02519 0.40551 8.96057
105 4Z4P SAH 0.007527 0.41584 9.03614
106 4JOB TLA 0.007639 0.42956 9.319
107 4Q5H ANP 0.00001356 0.53665 9.61539
108 4QM9 CYS 0.007307 0.4391 9.82659
109 4CS9 AMP 0.006852 0.42632 10.0529
110 2VQD AP2 0.00021 0.47319 10.3943
111 4XYM A12 0.0007477 0.40636 10.8696
112 1CBK ROI 0.006173 0.44405 11.25
113 3ZJX BOG 0.02217 0.41406 11.828
114 4CYI ATP 0.00003688 0.45527 11.8721
115 4BQS ADP 0.02031 0.41457 12.5
116 5MY8 RXZ 0.0000009282 0.53971 12.5448
117 3EZ2 ADP 0.03164 0.4004 12.9032
118 3HAV ATP 0.0002941 0.51327 13.2616
119 2CSN CKI 0.0009372 0.4583 13.2616
120 1QKQ MAN 0.002414 0.43303 13.3803
121 1PK8 ATP 0.000472 0.44231 13.6201
122 4FFG LBS 0.005656 0.41498 13.6201
123 4AZT LY2 0.0003142 0.4964 14.3369
124 4LH7 1X8 0.002175 0.465 14.3369
125 4OAV ACP 0.0000007379 0.60149 15.0538
126 2QLU ADE 0.000004856 0.60638 15.4122
127 4O1P ANP 0.0000004147 0.51141 15.4122
128 5X8I SQZ 0.0000003104 0.61096 15.7706
129 4KBA 1QM 0.00004209 0.47349 16.129
130 4XMF HSM 0.003497 0.44709 16.3043
131 4YLL 4E3 0.000001477 0.52107 18.638
132 4XH0 ADP 0.0000003487 0.67003 21.5054
133 5IQD GNP 0.0006061 0.4478 23.6559
134 5IQD RIO 0.0006504 0.4478 23.6559
135 3PP0 03Q 0.00001184 0.50202 24.3728
136 3VHE 42Q 0.0000006519 0.52677 25.8065
137 4L9I 8PR 0.00003371 0.52465 26.1649
138 5ML3 DL3 0.00838 0.40187 26.1745
139 1VJY 460 0.0000001993 0.5304 26.5233
140 5C03 AGS 0.000001606 0.57863 26.8817
141 4WOV 3SM 0.0000003978 0.63091 27.2401
142 3H9R TAK 0.000001084 0.62789 27.2401
143 4IX4 ADP 0.00005166 0.45625 28.3154
144 4CRL C1I 0.000006173 0.47387 30.466
145 3KMW ATP 0.0000007138 0.60216 31.7343
146 3LXN MI1 0.0000006373 0.58262 33.3333
147 3GNI ATP 0.000001953 0.56148 33.3333
148 4GJ3 0XP 0.00000006366 0.55531 33.3333
149 4E1Z 0MX 0.00000174 0.55145 33.3333
150 5CKW ANP 0.00004908 0.42118 33.3333
151 5T8O 76Z 0.000001738 0.56368 33.6918
152 2WU6 DKI 0.00000001481 0.63793 34.0502
153 3UIM ANP 0.000001277 0.58314 34.0502
154 3PLS ANP 0.00000001653 0.67788 34.4086
155 4IZY 1J2 0.0000001163 0.61473 34.4086
156 3E7O 35F 0.000007868 0.47419 34.4086
157 3TTI KBI 0.000001104 0.53494 34.767
158 4WHZ 3NL 0.00003042 0.40168 34.767
159 4UX9 ANP 0.000002426 0.55739 35.1254
160 4Y85 499 0.00002972 0.52719 35.1254
161 5AWM ANP 0.000005797 0.58244 35.4839
162 5CEO 50D 0.0000005285 0.51052 35.4839
163 3PTG 932 0.0000009769 0.46832 35.4839
164 1XJD STU 0.0000003664 0.60021 36.2007
165 3GC0 AMP 0.000003327 0.58622 36.2007
166 5JKG 6LF 0.000002215 0.54976 36.2007
167 4BKJ STI 0.0005706 0.43151 36.2007
168 4CLI 5P8 0.000000003787 0.67373 36.5591
169 2XVD AS6 0.00000004552 0.57724 36.5591
170 3LXK MI1 0.000002631 0.51991 36.5591
171 5EKO N17 0.0002068 0.4385 36.5591
172 3ZRM ZRM 0.00000001039 0.56199 36.9176
173 3F7Z 34O 0.00000008839 0.53559 36.9176
174 5LXC 7AA 0.0000001882 0.50858 36.9176
175 5EOB 5QQ 0.00000002493 0.65319 36.9906
176 4NM5 ADP 0.000000002616 0.66938 37.276
177 5HX8 66P 0.0000003644 0.56173 37.276
178 2JLD AG1 0.0000004541 0.51317 37.276
179 3TXO 07U 0.0000007336 0.48606 37.276
180 3BZ3 YAM 0.000001615 0.41415 37.3188
181 4BCN T9N 0.00000004691 0.67589 37.6344
182 1V0O INR 0.0000007195 0.58721 37.6344
183 2XMY CDK 0.00001031 0.54943 37.6344
184 5TO8 7FM 0.0000000976 0.50228 37.6344
185 5LMK 6ZK 0.000004919 0.45987 37.6344
186 2BPM 529 0.0000001699 0.45508 37.6344
187 4BCM T7Z 0.00000009686 0.69261 37.9928
188 4CFU 2WC 0.00000003386 0.67283 37.9928
189 5LI9 ACP 0.000002708 0.56168 37.9928
190 5LI1 ANP 0.0000019 0.51079 37.9928
191 4BCQ TJF 0.0000001183 0.49561 37.9928
192 5DBX ANP 0.000002419 0.46491 37.9928
193 1CM8 ANP 0.00002829 0.4479 37.9928
194 4DC2 ADE 0.00000009695 0.43754 37.9928
195 5LPZ ADP 0.000000002595 0.70509 38.3513
196 4FL3 ANP 0.00000002551 0.63555 38.3513
197 4YZC STU 0.000002791 0.54397 38.3513
198 5LPB ADP 0.00000002042 0.51704 38.3513
199 3LQV ADE 0.003263 0.46983 38.4615
200 2ZV2 609 0.0000004824 0.63602 38.7097
201 1U5R ATP 0.0000002399 0.61603 38.7097
202 4H3P ANP 0.00000003982 0.65137 39.0681
203 3RI1 3RH 0.0000001678 0.57503 39.0681
204 4H3Q ANP 0.0000004932 0.53699 39.0681
205 4K33 ACP 0.000000947 0.50598 39.0681
206 5DA3 58V 0.0000001205 0.66591 39.2453
207 4QTB 38Z 0.0000001224 0.58528 39.4265
208 3GQI ACP 0.000001421 0.58104 39.4265
209 5BYZ 4WE 0.000007412 0.48313 39.4265
210 1UNH IXM 0.00000003758 0.68056 39.7849
211 4IDT T28 0.0000002925 0.6201 39.7849
212 5UR1 YY9 0.0000001045 0.61152 39.7849
213 3GC8 B45 0.000002325 0.55206 39.7849
214 5NKB 8ZT 0.000000003222 0.52785 39.7849
215 3O0G 3O0 0.0000003607 0.50716 39.7849
216 3C1X CKK 0.00002708 0.50664 39.7849
217 4AU8 Z3R 0.00000348 0.59344 40.1434
218 4OTH DRN 0.0000003944 0.58488 40.1434
219 4YMJ 4EJ 0.000000001343 0.80132 40.5018
220 4FF8 14S 0.0000007166 0.47124 40.5018
221 5U6C 7YS 0.0000000002438 0.72159 40.8602
222 3G5D 1N1 0.000000003991 0.68901 40.8602
223 1Y57 MPZ 0.0000000009635 0.68751 40.8602
224 2H8H H8H 0.00000008688 0.63602 40.8602
225 1OUK 084 0.000001418 0.6123 40.8602
226 5HES 032 0.0000009274 0.51992 40.8602
227 5MJA 7O3 0.0000005364 0.48879 40.8602
228 4LOO SB4 0.00004136 0.44562 40.8602
229 5KO1 6UY 0.000000009343 0.68934 41.2186
230 1U59 STU 0.0000001269 0.62856 41.2186
231 5JFS 6K0 0.00000005476 0.6198 41.2186
232 2Y6O 1N1 0.00000005468 0.5619 41.2186
233 4AUA 4AU 0.000009151 0.55087 41.2186
234 4E93 GUI 0.000000073 0.54383 41.2186
235 2B9J ADP 0.000001313 0.58991 41.5771
236 2B9I ADP 0.000001307 0.58268 41.5771
237 3SLS ANP 0.000001371 0.56184 41.5771
238 2B9H ADP 0.0000007143 0.5125 41.5771
239 2B9F ADP 0.0000006645 0.50896 41.5771
240 1JPA ANP 0.0000002936 0.67044 41.9355
241 4NST ADP 0.000001243 0.58367 41.9355
242 3VRY B43 0.0000009065 0.5516 41.9355
243 5EFQ ADP 0.0000003344 0.51812 41.9355
244 4WNK 453 0.000008535 0.48644 41.9355
245 1OPK P16 0.00001439 0.47054 41.9355
246 4RFM 3P6 0.0000001478 0.45238 42.1053
247 4EWH T77 0.000000584 0.54473 42.1818
248 4BHN BH9 0.0000001083 0.61608 42.2939
249 3E8N VRA 0.000000922 0.45081 42.2939
250 3E8N ATP 0.000000922 0.45081 42.2939
251 3KRL KRL 0.00000008797 0.61265 42.6523
252 4AT3 LTI 0.0000001866 0.54455 42.6523
253 4BTK DTQ 0.00002212 0.45315 42.6523
254 1K3A ACP 0.00000001489 0.70003 43.0108
255 2PVF ACP 0.0000000771 0.64691 43.0108
256 5UOX 8GY 0.00000006147 0.61928 43.1734
257 2HK5 1BM 0.00000005115 0.55558 43.3333
258 3NW7 LGV 0.0000006438 0.5829 43.3692
259 3BU5 ATP 0.00000004635 0.54302 43.3692
260 4XLI 1N1 0.0000000982 0.64205 43.6567
261 3EKK GS2 0.000000006575 0.54683 43.7276
262 5HCY 60D 0.0000000101 0.50624 43.7276
263 4TWP AXI 0.0000002337 0.46009 43.9114
264 4CSV STI 0.00003535 0.49681 44
265 2X2M X2M 0.0000003915 0.53497 44.086
266 4P5Z Q7M 0.00000001216 0.53039 44.086
267 5UKL SIX 0.00001606 0.4988 44.086
268 3PVW QRX 0.0001058 0.46445 44.086
269 4U0I 0LI 0.00004268 0.45299 44.086
270 2OO8 RAJ 0.0006714 0.44723 44.086
271 3SRV S19 0.00000007618 0.53096 44.4043
272 2OFV 242 0.0000006102 0.4937 44.4043
273 1BYG STU 0.0000001138 0.64791 44.4444
274 5HQ0 LZ9 0.0000002331 0.60161 44.4444
275 5JGA 6KC 0.0000003412 0.52017 44.4444
276 4Y93 746 0.0000005178 0.56139 44.8029
277 4F4P 0SB 0.00000003357 0.65296 45.0549
278 5USZ SKE 0.0000000988 0.57467 45.1613
279 4WB6 ATP 0.00001771 0.49511 45.1613
280 4WB7 ATP 0.00004594 0.43499 45.5197
281 5H2U 1N1 0.0000003456 0.60885 45.8781
282 2F57 23D 0.0000000002073 0.7776 46.2366
283 2GU8 796 0.0000003502 0.60493 46.2366
284 3IDB ANP 0.000008192 0.52334 46.2366
285 1RE8 BD2 0.00002725 0.51408 46.2366
286 2QCS ANP 0.00001008 0.50478 46.2366
287 3FHI ANP 0.00001286 0.50059 46.2366
288 5VC5 96M 0.0000000003107 0.68597 46.595
289 3KRR DQX 0.000001174 0.59001 46.595
290 3ALN ANP 0.00000466 0.54507 46.595
291 4ASE AV9 0.000000752 0.53954 46.595
292 4AG8 AXI 0.0000002327 0.50568 46.595
293 2VZ6 FEF 0.00001209 0.55908 46.9534
294 5TA6 79D 0.0000002076 0.56089 47.3118
295 4QMN DB8 0.000000007094 0.55367 47.3118
296 4D2S DYK 0.0000001534 0.49912 47.3118
297 5FBN 5WF 0.00000006539 0.60712 47.6015
298 3HMO STU 0.00000002229 0.67187 47.6702
299 2VN9 GVD 0.0000002617 0.47559 47.6702
300 2WEL K88 0.0000001398 0.46 47.6702
301 5N87 N66 0.000000234 0.50728 48.0287
302 2V7O DRN 0.0000000872 0.48974 48.3871
303 3SXS PP2 0.0000001537 0.60947 48.5075
304 4FG8 ATP 0.00001182 0.47641 49.4624
305 3SXF BK5 0.00002609 0.44655 49.8208
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