Receptor
PDB id Resolution Class Description Source Keywords
2J4J 2.1 Å EC: 2.7.4.22 CRYSTAL STRUCTURE OF URIDYLATE KINASE FROM SULFOLOBUS SOLFAT COMPLEX WITH UMP AND AMPPCP TO 2.1 ANGSTROM RESOLUTION SULFOLOBUS SOLFATARICUS TRANSFERASE NUCLEOSIDE MONOPHOSPHATE KINASE KINASE UMP KIASPARTOKINASE FOLD PYRIMIDINE NUCLEOTIDE SYNTHESIS PYRIMIBIOSYNTHESIS
Ref.: STRUCTURAL AND ENZYMATIC INVESTIGATION OF THE SULFO SOLFATARICUS URIDYLATE KINASE SHOWS COMPETITIVE UTP INHIBITION AND THE LACK OF GTP STIMULATION BIOCHEMISTRY V. 46 2745 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4TC F:227;
 Valid;
 none;
 submit data
811.374 C20 H29 N7 O20 P4 c1nc(...
ACP A:228;
B:228;
C:228;
D:228;
E:228;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
505.208 C11 H18 N5 O12 P3 c1nc(...
CO A:229;
A:230;
B:229;
B:230;
C:229;
E:229;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
 submit data
58.933 Co [Co+2...
MG D:229;
F:229;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
U5P A:227;
B:227;
C:227;
D:227;
E:227;
 Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
 submit data
324.181 C9 H13 N2 O9 P C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J4K 2.2 Å EC: 2.7.4.22 CRYSTAL STRUCTURE OF URIDYLATE KINASE FROM SULFOLOBUS SOLFAT COMPLEX WITH UMP TO 2.2 ANGSTROM RESOLUTION SULFOLOBUS SOLFATARICUS ASPARTOKINASE FAMILY PYRIMIDINE BIOSYNTHESIS KINASE UMP KTRANSFERASE NUCLEOSIDE MONOPHOSPHATE KINASE PYRIMIDINE NUSYNTHESIS
Ref.: STRUCTURAL AND ENZYMATIC INVESTIGATION OF THE SULFO SOLFATARICUS URIDYLATE KINASE SHOWS COMPETITIVE UTP INHIBITION AND THE LACK OF GTP STIMULATION BIOCHEMISTRY V. 46 2745 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2J4J - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 2J4K Kd = 14 uM U5P C9 H13 N2 O9 P C1=CN(C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2J4J - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 2J4K Kd = 14 uM U5P C9 H13 N2 O9 P C1=CN(C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2J4J - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 2J4K Kd = 14 uM U5P C9 H13 N2 O9 P C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4TC; Similar ligands found: 306
No: Ligand ECFP6 Tc MDL keys Tc
1 4TC 1 1
2 UP5 0.881188 0.973684
3 UPA 0.699115 0.961039
4 ACQ 0.68 0.922078
5 ACP 0.673469 0.922078
6 6YZ 0.660194 0.922078
7 139 0.652542 0.925
8 A2D 0.612245 0.921053
9 BA3 0.6 0.921053
10 APU 0.595041 0.923077
11 B4P 0.594059 0.921053
12 AP5 0.594059 0.921053
13 ADP 0.594059 0.896104
14 AT4 0.588235 0.8625
15 AN2 0.588235 0.884615
16 M33 0.582524 0.884615
17 ATP 0.576923 0.896104
18 HEJ 0.576923 0.896104
19 ATF 0.574074 0.8625
20 APR 0.571429 0.896104
21 AQP 0.571429 0.896104
22 APC 0.571429 0.910256
23 PRX 0.571429 0.82716
24 AR6 0.571429 0.896104
25 5FA 0.571429 0.896104
26 ANP 0.570093 0.873418
27 AP2 0.568627 0.910256
28 A12 0.568627 0.910256
29 AD9 0.566038 0.873418
30 AGS 0.566038 0.851852
31 TXD 0.557377 0.911392
32 G3A 0.554622 0.876543
33 TXE 0.552846 0.935897
34 ADX 0.552381 0.811765
35 CA0 0.552381 0.897436
36 AMP 0.55 0.87013
37 A 0.55 0.87013
38 G5P 0.55 0.876543
39 HQG 0.54955 0.884615
40 A3R 0.548673 0.864198
41 ADQ 0.548673 0.897436
42 KG4 0.54717 0.897436
43 50T 0.54717 0.860759
44 NAI 0.544715 0.935897
45 NAX 0.544715 0.925
46 6V0 0.544715 0.924051
47 A22 0.544643 0.909091
48 UDP 0.544554 0.831169
49 ADV 0.537037 0.910256
50 RBY 0.537037 0.910256
51 AP0 0.536 0.9
52 T5A 0.535433 0.914634
53 A1R 0.535088 0.864198
54 45A 0.533981 0.848101
55 ABM 0.533981 0.848101
56 GTA 0.532787 0.845238
57 A4P 0.531746 0.848837
58 660 0.531532 0.846154
59 URM 0.531532 0.846154
60 BIS 0.529915 0.841463
61 AMP MG 0.529412 0.857143
62 UTP 0.528846 0.831169
63 ADP MG 0.528302 0.87013
64 ADP BEF 0.528302 0.87013
65 T99 0.527273 0.8625
66 TAT 0.527273 0.8625
67 8LH 0.526786 0.8625
68 5SV 0.526316 0.788235
69 PUA 0.526316 0.9125
70 9X8 0.525862 0.851852
71 U5F 0.52381 0.831169
72 APC MG 0.522936 0.871795
73 5AL 0.522523 0.884615
74 8LE 0.522523 0.851852
75 4AD 0.521739 0.898734
76 JNT 0.517241 0.897436
77 80F 0.515152 0.891566
78 SRA 0.514563 0.82716
79 UNP 0.514019 0.810127
80 SRP 0.513274 0.886076
81 OZV 0.513043 0.896104
82 25A 0.513043 0.896104
83 OAD 0.512821 0.897436
84 25L 0.512605 0.909091
85 ADJ 0.511628 0.835294
86 AU1 0.509259 0.873418
87 ATP MG 0.509091 0.87013
88 ADP PO3 0.509091 0.87013
89 PR8 0.508475 0.833333
90 4UV 0.508197 0.898734
91 BEF ADP 0.504505 0.848101
92 UFM 0.504425 0.833333
93 GDU 0.504425 0.833333
94 UPG 0.504425 0.833333
95 QA7 0.504348 0.851852
96 8LQ 0.504348 0.886076
97 AHX 0.504274 0.876543
98 00A 0.504274 0.864198
99 1ZZ 0.504202 0.802326
100 3OD 0.504202 0.897436
101 KMQ 0.504132 0.886076
102 SFB 0.5 0.8
103 UDM 0.5 0.835443
104 8QN 0.5 0.884615
105 4UU 0.5 0.898734
106 U5P 0.5 0.818182
107 44P 0.5 0.846154
108 OOB 0.5 0.909091
109 U 0.5 0.818182
110 LAD 0.495798 0.843373
111 WAQ 0.495798 0.864198
112 PAJ 0.495726 0.843373
113 AMO 0.495726 0.910256
114 UPP 0.495575 0.857143
115 UDH 0.495575 0.795181
116 DLL 0.491525 0.909091
117 MAP 0.491379 0.851852
118 UFG 0.491379 0.792683
119 UPF 0.491379 0.792683
120 U2F 0.491379 0.792683
121 ANP MG 0.491228 0.860759
122 UPU 0.490909 0.831169
123 5AS 0.490741 0.728261
124 AFH 0.488 0.865854
125 XAH 0.487805 0.823529
126 3UC 0.487395 0.792683
127 3UK 0.487395 0.897436
128 SON 0.486239 0.886076
129 EAD 0.485714 0.901235
130 4UW 0.484375 0.865854
131 DQV 0.484127 0.934211
132 9SN 0.483607 0.853659
133 B5V 0.483333 0.886076
134 V2G 0.482456 0.853659
135 38V 0.482014 0.890244
136 U2G 0.480916 0.890244
137 OMR 0.48062 0.813953
138 B5M 0.479675 0.875
139 B5Y 0.479675 0.875
140 TXA 0.479339 0.886076
141 PTJ 0.479339 0.831325
142 NB8 0.479339 0.876543
143 ME8 0.479339 0.823529
144 FYA 0.479339 0.884615
145 G3N 0.478992 0.858974
146 VO4 ADP 0.478261 0.85
147 ALF ADP 0.478261 0.807229
148 L3W 0.476923 0.935065
149 48N 0.476562 0.876543
150 GA7 0.47619 0.886076
151 LMS 0.47619 0.770115
152 AWU 0.474138 0.833333
153 GAP 0.473684 0.85
154 CNA 0.473684 0.910256
155 DND 0.472868 0.910256
156 P1H 0.472222 0.879518
157 UDP UDP 0.471698 0.805195
158 USQ 0.470588 0.758621
159 GCP 0.470085 0.876543
160 6MZ C U 0.469388 0.878049
161 FA5 0.467742 0.910256
162 NAJ PZO 0.467153 0.876543
163 4TA 0.466667 0.879518
164 UAD 0.466102 0.857143
165 UDX 0.466102 0.857143
166 DZD 0.463235 0.9125
167 ADP BMA 0.46281 0.873418
168 9ZD 0.462185 0.841463
169 9ZA 0.462185 0.841463
170 UGA 0.458333 0.844156
171 UGB 0.458333 0.844156
172 LAQ 0.457364 0.802326
173 PAP 0.45614 0.883117
174 ATR 0.45614 0.87013
175 UD1 0.456 0.822785
176 UD2 0.456 0.822785
177 0WD 0.455882 0.924051
178 2KH 0.454545 0.810127
179 UGF 0.454545 0.802469
180 NAJ PYZ 0.453901 0.835294
181 YLP 0.453846 0.804598
182 DAL AMP 0.453782 0.860759
183 G 6MZ C U 0.453333 0.888889
184 HWU 0.453125 0.802469
185 12V 0.453125 0.802469
186 MYR AMP 0.451613 0.781609
187 TAD 0.449612 0.888889
188 A3D 0.449275 0.897436
189 Y6W 0.449153 0.814815
190 IOT 0.447761 0.795455
191 Z5A 0.447552 0.827586
192 2A5 0.447368 0.85
193 TYM 0.44697 0.910256
194 7D3 0.445455 0.814815
195 A2R 0.445378 0.884615
196 NAD 0.445255 0.909091
197 ATP A A A 0.444444 0.883117
198 ATP A 0.444444 0.883117
199 YLB 0.443609 0.804598
200 JB6 0.443548 0.864198
201 7D4 0.442478 0.814815
202 7MD 0.44186 0.845238
203 TXP 0.441176 0.9
204 AYB 0.441176 0.795455
205 AV2 0.440678 0.825
206 AOC 0.440367 0.782051
207 F2R 0.437956 0.825581
208 HP7 0.4375 0.833333
209 COD 0.434783 0.797753
210 BTX 0.434783 0.825581
211 MJZ 0.434109 0.858974
212 NPW 0.433824 0.91358
213 NDP 0.433824 0.924051
214 NAQ 0.433566 0.853659
215 YLC 0.432836 0.845238
216 BT5 0.431655 0.816092
217 UD4 0.430769 0.835443
218 AR6 AR6 0.430769 0.871795
219 F5P 0.430769 0.835443
220 NZQ 0.430657 0.936709
221 RAB 0.43 0.779221
222 ADN 0.43 0.779221
223 XYA 0.43 0.779221
224 ITT 0.429825 0.846154
225 8X1 0.429752 0.741935
226 UDP GAL 0.429752 0.810127
227 EPU 0.42963 0.802469
228 EEB 0.42963 0.802469
229 CSQ 0.428571 0.804878
230 CSV 0.428571 0.804878
231 A3P 0.428571 0.87013
232 NA7 0.427419 0.886076
233 JSQ 0.42735 0.851852
234 G5A 0.42735 0.766667
235 O02 0.42735 0.876543
236 HFD 0.42735 0.851852
237 NAE 0.426573 0.875
238 UD7 0.426357 0.822785
239 AMP DBH 0.426357 0.85
240 AF3 ADP 3PG 0.425373 0.821429
241 AHZ 0.424242 0.781609
242 P5A 0.424 0.734043
243 YLA 0.423358 0.825581
244 7XL 0.422414 0.8375
245 EPZ 0.422222 0.8125
246 5N5 0.421569 0.75641
247 FDA 0.421053 0.882353
248 ZID 0.42069 0.897436
249 7D5 0.420561 0.790123
250 PPS 0.420168 0.790698
251 F5G 0.419847 0.822785
252 ARG AMP 0.419847 0.793103
253 YLY 0.41958 0.795455
254 ARU 0.419355 0.77907
255 6FA 0.418301 0.869048
256 TSB 0.418033 0.784091
257 UDZ 0.41791 0.764706
258 5CD 0.417476 0.74359
259 A4D 0.417476 0.75641
260 A5A 0.416667 0.772727
261 3DH 0.416667 0.716049
262 D4F 0.416667 0.823529
263 A2P 0.415929 0.857143
264 MAO 0.415929 0.727273
265 M2T 0.415094 0.682353
266 ALF ADP 3PG 0.414815 0.821429
267 AVV 0.414634 0.853659
268 H1Q 0.413793 0.835443
269 IUG 0.413534 0.770115
270 SSA 0.413223 0.786517
271 FAS 0.412903 0.879518
272 SFD 0.412903 0.760417
273 FAD 0.412903 0.879518
274 3AM 0.412844 0.833333
275 7C5 0.412214 0.780488
276 NAD TDB 0.411765 0.896104
277 7MC 0.411765 0.825581
278 NAD IBO 0.411765 0.896104
279 NSS 0.41129 0.786517
280 LPA AMP 0.410448 0.781609
281 0RC 0.410256 0.817073
282 54H 0.409836 0.755556
283 VMS 0.409836 0.755556
284 52H 0.409836 0.747253
285 M24 0.409722 0.833333
286 FAY 0.408805 0.890244
287 6AD 0.408333 0.821429
288 NVA LMS 0.408 0.741935
289 NDC 0.407895 0.853659
290 ODP 0.407143 0.9125
291 S4M 0.40708 0.641304
292 5CA 0.406504 0.786517
293 53H 0.406504 0.747253
294 EP4 0.40566 0.698795
295 LEU LMS 0.404762 0.72043
296 AMP NAD 0.404255 0.884615
297 NDE 0.403974 0.886076
298 GP3 0.403361 0.876543
299 FNK 0.402516 0.852273
300 62F 0.402516 0.86747
301 DTA 0.401869 0.75
302 KAA 0.401575 0.741935
303 DSZ 0.4 0.786517
304 URI 0.4 0.74026
305 GDP 0.4 0.851852
306 LSS 0.4 0.75
Ligand no: 2; Ligand: ACP; Similar ligands found: 424
No: Ligand ECFP6 Tc MDL keys Tc
1 ACP 1 1
2 ACQ 0.866667 1
3 A2D 0.857143 0.945205
4 6YZ 0.833333 1
5 BA3 0.833333 0.945205
6 B4P 0.821918 0.945205
7 AP5 0.821918 0.945205
8 ADP 0.821918 0.972222
9 AT4 0.810811 0.933333
10 AN2 0.810811 0.958904
11 A12 0.808219 0.986301
12 AP2 0.808219 0.986301
13 M33 0.8 0.932432
14 HEJ 0.789474 0.972222
15 ATP 0.789474 0.972222
16 AR6 0.779221 0.945205
17 5FA 0.779221 0.972222
18 APR 0.779221 0.945205
19 AQP 0.779221 0.972222
20 AGS 0.769231 0.921053
21 AD9 0.769231 0.945946
22 AMP 0.763889 0.944444
23 A 0.763889 0.944444
24 APC 0.75641 0.986301
25 ADX 0.753247 0.851852
26 CA0 0.753247 0.92
27 ANP 0.75 0.945946
28 KG4 0.74359 0.92
29 50T 0.74359 0.932432
30 PRX 0.734177 0.87013
31 ABM 0.733333 0.893333
32 45A 0.733333 0.893333
33 ATF 0.731707 0.933333
34 AMP MG 0.72973 0.90411
35 HQG 0.714286 0.958904
36 SRA 0.706667 0.894737
37 A22 0.705882 0.958904
38 RBY 0.703704 0.959459
39 ADV 0.703704 0.959459
40 5AL 0.698795 0.906667
41 8LE 0.698795 0.871795
42 ADP BEF 0.696203 0.917808
43 ADP MG 0.696203 0.917808
44 A3R 0.689655 0.909091
45 ADQ 0.689655 0.92
46 A1R 0.689655 0.909091
47 AU1 0.6875 0.945946
48 T99 0.686747 0.933333
49 TAT 0.686747 0.933333
50 APC MG 0.682927 0.918919
51 SRP 0.682353 0.907895
52 8LH 0.682353 0.883117
53 JNT 0.681818 0.945946
54 OAD 0.674157 0.92
55 9X8 0.674157 0.896104
56 4TC 0.673469 0.922078
57 4AD 0.670455 0.921053
58 AMO 0.670455 0.933333
59 8LQ 0.666667 0.907895
60 QA7 0.666667 0.871795
61 00A 0.662921 0.860759
62 ADP PO3 0.662651 0.917808
63 ATP MG 0.662651 0.917808
64 3OD 0.659341 0.92
65 BIS 0.659341 0.909091
66 OOB 0.659091 0.906667
67 5SV 0.659091 0.82716
68 25A 0.659091 0.945205
69 8QN 0.659091 0.906667
70 OZV 0.659091 0.945205
71 BEF ADP 0.654762 0.893333
72 SON 0.654321 0.933333
73 25L 0.652174 0.958904
74 PAJ 0.651685 0.8625
75 AHX 0.644444 0.897436
76 DLL 0.644444 0.906667
77 TXA 0.641304 0.907895
78 V2G 0.639535 0.897436
79 KMQ 0.638298 0.907895
80 3UK 0.637363 0.894737
81 VO4 ADP 0.632184 0.92
82 ANP MG 0.632184 0.906667
83 ALF ADP 0.632184 0.848101
84 B5V 0.630435 0.883117
85 PR8 0.630435 0.851852
86 LAD 0.630435 0.8625
87 WAQ 0.630435 0.884615
88 MAP 0.629214 0.921053
89 LMS 0.628205 0.807229
90 GAP 0.627907 0.87013
91 ME8 0.623656 0.841463
92 1ZZ 0.623656 0.819277
93 PTJ 0.623656 0.873418
94 NB8 0.623656 0.897436
95 FYA 0.623656 0.906667
96 UP5 0.62 0.896104
97 G3A 0.618557 0.897436
98 AFH 0.612245 0.886076
99 G5P 0.612245 0.897436
100 9SN 0.610526 0.85
101 DQV 0.606061 0.932432
102 GTA 0.606061 0.864198
103 9ZA 0.604396 0.884615
104 9ZD 0.604396 0.884615
105 B5M 0.604167 0.871795
106 FA5 0.604167 0.907895
107 B5Y 0.604167 0.871795
108 TXD 0.60396 0.884615
109 XAH 0.597938 0.841463
110 RAB 0.597222 0.821918
111 ADN 0.597222 0.821918
112 XYA 0.597222 0.821918
113 GA7 0.59596 0.907895
114 48N 0.594059 0.897436
115 DAL AMP 0.593407 0.881579
116 2A5 0.593023 0.92
117 AOC 0.592593 0.8
118 4UV 0.591837 0.871795
119 DND 0.588235 0.907895
120 NAI 0.588235 0.884615
121 6V0 0.588235 0.873418
122 NAX 0.588235 0.875
123 PAP 0.586207 0.958333
124 ATR 0.586207 0.944444
125 ADP BMA 0.585106 0.894737
126 LAQ 0.584158 0.819277
127 5AS 0.583333 0.761364
128 TXE 0.582524 0.884615
129 OMR 0.582524 0.831325
130 5N5 0.581081 0.797297
131 4UU 0.58 0.871795
132 7D3 0.578313 0.881579
133 AP0 0.576923 0.873418
134 L3W 0.576923 0.907895
135 A4D 0.573333 0.797297
136 5CD 0.573333 0.783784
137 JB6 0.572917 0.884615
138 4UW 0.572816 0.839506
139 A4P 0.571429 0.823529
140 CNA 0.570093 0.907895
141 ITT 0.569767 0.917808
142 7D4 0.569767 0.881579
143 A2R 0.565217 0.958904
144 M2T 0.564103 0.716049
145 YLP 0.563107 0.821429
146 O02 0.561798 0.947368
147 T5A 0.560748 0.843373
148 ADJ 0.560748 0.831325
149 139 0.560748 0.851852
150 TAD 0.558824 0.910256
151 ATP A A A 0.555556 0.905405
152 ATP A 0.555556 0.905405
153 A3P 0.552941 0.944444
154 TYM 0.552381 0.907895
155 IOT 0.551402 0.833333
156 EP4 0.551282 0.734177
157 MYR AMP 0.55102 0.797619
158 F2R 0.550459 0.865854
159 7D5 0.55 0.855263
160 80F 0.54955 0.843373
161 A3D 0.54955 0.894737
162 GCP 0.548387 0.922078
163 YLC 0.54717 0.841463
164 YLB 0.54717 0.821429
165 UPA 0.54717 0.884615
166 COD 0.545455 0.813953
167 H1Q 0.545455 0.88
168 NAD 0.545455 0.906667
169 JSQ 0.544444 0.921053
170 G5A 0.544444 0.781609
171 HFD 0.544444 0.921053
172 DTA 0.544304 0.766234
173 3DH 0.54321 0.753247
174 DZD 0.540541 0.910256
175 AHZ 0.538462 0.797619
176 MTA 0.5375 0.753247
177 3AM 0.536585 0.90411
178 A2P 0.534884 0.930556
179 AR6 AR6 0.533981 0.893333
180 PPS 0.532609 0.851852
181 6AD 0.532609 0.886076
182 YLA 0.53211 0.821429
183 AMP DBH 0.529412 0.87013
184 AYB 0.527273 0.811765
185 A5A 0.526882 0.788235
186 TSB 0.526316 0.8
187 6RE 0.52381 0.7625
188 S4M 0.523256 0.670455
189 38V 0.521368 0.911392
190 SSA 0.521277 0.802326
191 NA7 0.520408 0.959459
192 7MD 0.519231 0.864198
193 ARG AMP 0.519231 0.831325
194 LPA AMP 0.518868 0.797619
195 BTX 0.517857 0.843373
196 NAE 0.517241 0.871795
197 52H 0.515789 0.761364
198 VMS 0.515789 0.770115
199 NO7 0.515789 0.907895
200 54H 0.515789 0.770115
201 BT5 0.513274 0.833333
202 NAQ 0.512821 0.85
203 ZAS 0.511905 0.746835
204 A3N 0.511628 0.766234
205 IMO 0.511628 0.90411
206 J7C 0.511628 0.772152
207 CUU 0.511111 0.972222
208 AV2 0.510638 0.893333
209 53H 0.510417 0.761364
210 5CA 0.510417 0.802326
211 8X1 0.510417 0.755556
212 ARU 0.510204 0.839506
213 AF3 ADP 3PG 0.509259 0.839506
214 ALF ADP 3PG 0.509259 0.839506
215 M24 0.508621 0.829268
216 ZID 0.508475 0.894737
217 2AM 0.506024 0.917808
218 6MZ 0.505747 0.905405
219 V3L 0.505376 0.945205
220 3AT 0.505376 0.972222
221 AVV 0.505155 0.897436
222 NAD TDB 0.504587 0.893333
223 NAD IBO 0.504587 0.893333
224 DSZ 0.5 0.802326
225 EAD 0.5 0.851852
226 MAO 0.5 0.761905
227 NSS 0.5 0.802326
228 P5A 0.5 0.747253
229 DSH 0.5 0.728395
230 LSS 0.5 0.764045
231 YLY 0.495726 0.811765
232 9K8 0.49505 0.698925
233 NVA LMS 0.494949 0.755556
234 DAT 0.494505 0.906667
235 5X8 0.494505 0.766234
236 NWW 0.493671 0.739726
237 D4F 0.491525 0.819277
238 AMP NAD 0.491228 0.881579
239 7MC 0.490909 0.843373
240 LEU LMS 0.49 0.733333
241 SMM 0.489583 0.689655
242 DTP 0.489362 0.906667
243 SAM 0.489362 0.694118
244 7DD 0.488889 0.958333
245 GJV 0.488636 0.753086
246 OVE 0.488372 0.881579
247 5AD 0.486842 0.726027
248 GSU 0.485149 0.781609
249 KAA 0.485149 0.755556
250 P1H 0.483871 0.831325
251 NDE 0.483871 0.907895
252 N0B 0.483333 0.821429
253 A3G 0.482759 0.802632
254 O05 0.480392 0.86747
255 NAJ PZO 0.478632 0.82716
256 SFG 0.478261 0.753247
257 4TA 0.478261 0.809524
258 NDC 0.47619 0.85
259 YSA 0.47619 0.781609
260 FB0 0.47619 0.827586
261 7DT 0.473118 0.958333
262 A7D 0.472527 0.779221
263 J4G 0.470588 0.921053
264 NJP 0.469565 0.921053
265 FDA 0.46875 0.835294
266 SA8 0.468085 0.710843
267 A5D 0.468085 0.766234
268 MHZ 0.467391 0.701149
269 K3K 0.466667 0.782051
270 8PZ 0.466667 0.802326
271 71V 0.466667 0.884615
272 0WD 0.465517 0.897436
273 6FA 0.465116 0.843373
274 GGZ 0.464646 0.804878
275 SAI 0.463158 0.7375
276 SAH 0.463158 0.746835
277 6C6 0.463158 0.883117
278 NAJ PYZ 0.46281 0.788235
279 Y3J 0.4625 0.706667
280 B1U 0.462264 0.72043
281 LQJ 0.462264 0.893333
282 7D7 0.461538 0.723684
283 TXP 0.46087 0.897436
284 PO4 PO4 A A A A PO4 0.460784 0.878378
285 S7M 0.459184 0.694118
286 6IA 0.458333 0.839506
287 DDS 0.458333 0.855263
288 FAD 0.458015 0.853659
289 SFD 0.458015 0.736842
290 FAS 0.458015 0.853659
291 K3E 0.457944 0.772152
292 ODP 0.456897 0.886076
293 A3S 0.456522 0.813333
294 7C5 0.453704 0.797468
295 AAT 0.453608 0.710843
296 EEM 0.453608 0.694118
297 RGT 0.45283 0.933333
298 NPW 0.452174 0.8875
299 NDP 0.452174 0.897436
300 FAY 0.451852 0.864198
301 PGS 0.451613 0.860759
302 KOY 0.45045 0.782051
303 D5M 0.449438 0.88
304 DA 0.449438 0.88
305 NEC 0.449438 0.727273
306 2SA 0.44898 0.933333
307 NIA 0.448276 0.802469
308 NZQ 0.448276 0.910256
309 A3T 0.446809 0.8
310 128 0.446429 0.758621
311 6K6 0.445545 0.905405
312 QXP 0.445545 0.767442
313 GEK 0.445545 0.740741
314 4YB 0.445455 0.764045
315 62F 0.444444 0.864198
316 FNK 0.444444 0.806818
317 V47 0.444444 0.763158
318 AAM 0.444444 0.944444
319 Z5A 0.443548 0.761364
320 WSA 0.442478 0.790698
321 AMZ 0.44186 0.891892
322 C2R 0.44186 0.88
323 PLP AAD 0.441667 0.717391
324 12D 0.441441 0.767442
325 XNP 0.440678 0.851852
326 RFL 0.437956 0.823529
327 62X 0.436893 0.670455
328 N6P 0.436893 0.890411
329 NWQ 0.436782 0.72
330 AIR 0.433735 0.876712
331 N5O 0.433333 0.766234
332 GP3 0.43299 0.897436
333 A6D 0.432692 0.705882
334 QXG 0.432692 0.758621
335 V1N 0.431193 0.893333
336 649 0.429825 0.747253
337 R2V 0.428571 0.767442
338 NA0 0.428571 0.907895
339 GP2 0.428571 0.910256
340 GDP 0.428571 0.896104
341 0UM 0.427184 0.702381
342 KYB 0.427184 0.73494
343 DCA 0.42623 0.825581
344 ETB 0.42623 0.835294
345 8Q2 0.426087 0.775281
346 9JJ 0.425532 0.841463
347 GNH 0.424242 0.884615
348 NAP 0.424 0.92
349 N5A 0.423913 0.74026
350 K2H 0.423077 0.7375
351 PUA 0.422764 0.8625
352 APU 0.422414 0.871795
353 101 0.422222 0.855263
354 K2W 0.422018 0.743902
355 3AD 0.421687 0.808219
356 KY2 0.421569 0.73494
357 FA9 0.42069 0.865854
358 TAP 0.420635 0.884615
359 TM1 0.420561 0.755814
360 P5F 0.41958 0.825581
361 0T1 0.419355 0.825581
362 COA 0.419355 0.825581
363 K15 0.419048 0.686047
364 NYZ 0.418367 0.910256
365 7RP 0.417582 0.902778
366 S8M 0.417476 0.7625
367 NHD 0.416667 0.881579
368 K38 0.416667 0.759494
369 GTP 0.415842 0.896104
370 K2K 0.415094 0.740741
371 FAJ 0.414966 0.833333
372 FCX 0.414062 0.797753
373 KL2 0.413793 0.815789
374 F2N 0.413793 0.816092
375 Q34 0.413793 0.678161
376 7RA 0.413043 0.931507
377 AS 0.413043 0.835443
378 G1R 0.411765 0.884615
379 K2R 0.411215 0.881579
380 SXZ 0.411215 0.714286
381 QQY 0.411111 0.794872
382 ACK 0.411111 0.837838
383 DZ4 0.41 0.883117
384 30N 0.409449 0.755319
385 1DG 0.409449 0.897436
386 DG1 0.409449 0.897436
387 J7V 0.409449 0.813953
388 AMX 0.409449 0.835294
389 CAO 0.409449 0.797753
390 COS 0.409449 0.806818
391 K3H 0.409091 0.731707
392 KYE 0.409091 0.717647
393 NAD BBN 0.408759 0.821429
394 8BR 0.408602 0.883117
395 EO7 0.408602 0.770115
396 9BG 0.408333 0.873418
397 NVA 2AD 0.408163 0.7625
398 9GM 0.407767 0.873418
399 D3Y 0.407767 0.792208
400 GSP 0.407767 0.851852
401 G2P 0.407767 0.910256
402 GNP 0.407767 0.873418
403 KY5 0.407407 0.728395
404 CC5 0.407407 0.819444
405 KB1 0.407407 0.702381
406 N01 0.406504 0.881579
407 SCO 0.40625 0.825581
408 CMX 0.40625 0.825581
409 HDV 0.405941 0.87013
410 Q2P 0.404959 0.678161
411 2BA 0.404255 0.890411
412 CMP 0.404255 0.876712
413 ACO 0.403101 0.797753
414 FAM 0.403101 0.806818
415 NAD CJ3 0.402878 0.793103
416 2VA 0.402062 0.779221
417 KY8 0.401869 0.731707
418 3NZ 0.401869 0.78481
419 CZF 0.4 0.906667
420 HAX 0.4 0.806818
421 QQX 0.4 0.78481
422 OZP 0.4 0.731707
423 26A 0.4 0.74359
424 NX8 0.4 0.719512
Ligand no: 3; Ligand: U5P; Similar ligands found: 125
No: Ligand ECFP6 Tc MDL keys Tc
1 U5P 1 1
2 U 1 1
3 44P 0.790323 0.941176
4 UDP 0.78125 0.984615
5 UTP 0.746269 0.984615
6 2KH 0.735294 0.955224
7 U5F 0.735294 0.984615
8 UDP UDP 0.727273 0.953846
9 UPU 0.694444 0.954545
10 UNP 0.690141 0.955224
11 660 0.662338 0.913043
12 URM 0.662338 0.913043
13 URI 0.661017 0.848485
14 GDU 0.641026 0.926471
15 UFM 0.641026 0.926471
16 UPG 0.641026 0.926471
17 U2F 0.6375 0.875
18 UPF 0.6375 0.875
19 Y6W 0.632911 0.875
20 UDH 0.628205 0.851351
21 UPP 0.628205 0.926471
22 UFG 0.617284 0.875
23 AWU 0.6125 0.926471
24 CJB 0.603175 0.80597
25 UDX 0.597561 0.926471
26 UDP GAL 0.597561 0.898551
27 UAD 0.597561 0.926471
28 3UC 0.588235 0.875
29 USQ 0.583333 0.807692
30 UGB 0.583333 0.940298
31 UGA 0.583333 0.940298
32 5FU 0.57971 0.927536
33 G3N 0.576471 0.9
34 UGF 0.576471 0.887324
35 U3P 0.573529 0.953846
36 UA3 0.573529 0.953846
37 C 0.571429 0.941176
38 CAR 0.571429 0.941176
39 C5P 0.571429 0.941176
40 UDM 0.568182 0.9
41 5BU 0.56338 0.927536
42 U4S 0.557143 0.763889
43 UD2 0.555556 0.913043
44 UD1 0.555556 0.913043
45 CSQ 0.550562 0.863014
46 CSV 0.550562 0.863014
47 U2S 0.541667 0.777778
48 U3S 0.541667 0.763889
49 CNU 0.540541 0.941176
50 S5P 0.535211 0.901408
51 16B 0.534247 0.901408
52 FZK 0.530864 0.765432
53 U2P 0.528571 0.939394
54 UMP 0.527778 0.911765
55 DU 0.527778 0.911765
56 HP7 0.526882 0.926471
57 UD7 0.526882 0.913043
58 MJZ 0.521277 0.9
59 UP6 0.521127 0.884058
60 F5P 0.515789 0.9
61 12V 0.515789 0.887324
62 UD4 0.515789 0.9
63 F5G 0.515789 0.913043
64 HWU 0.515789 0.887324
65 BMP 0.513889 0.955224
66 UP5 0.510204 0.84
67 DKX 0.507246 0.732394
68 U6M 0.506849 0.969697
69 NUP 0.506849 0.927536
70 LSU 0.505882 0.746988
71 IUG 0.505155 0.797468
72 EPZ 0.5 0.9
73 JW5 0.5 0.955224
74 4TC 0.5 0.818182
75 U1S 0.5 0.76
76 EPU 0.49505 0.887324
77 EEB 0.49505 0.887324
78 UDZ 0.494949 0.84
79 H2U 0.486111 0.911765
80 YSU 0.483516 0.756098
81 6CN 0.480519 0.941176
82 OMP 0.480519 0.969697
83 6AU 0.480519 0.969697
84 TKW 0.48 0.927536
85 UMF 0.479452 0.869565
86 UUA 0.477612 0.757576
87 BMQ 0.472222 0.939394
88 PUP 0.47191 0.926471
89 5HM 0.467532 0.888889
90 O7E 0.463415 0.941176
91 ICR 0.460526 0.830986
92 UMA 0.458716 0.9
93 O7M 0.45679 0.941176
94 UC5 0.455696 0.885714
95 UTP U U U 0.454545 0.909091
96 CDP 0.45 0.927536
97 2TU 0.449275 0.760563
98 FNU 0.441558 0.876712
99 2TM 0.440476 0.888889
100 2QR 0.439655 0.810127
101 DUD 0.4375 0.898551
102 N3E 0.4375 0.743243
103 2OM 0.435897 0.925373
104 U21 0.434783 0.797468
105 U22 0.434783 0.777778
106 U20 0.434783 0.797468
107 HF4 0.433735 0.927536
108 CTP 0.433735 0.927536
109 DUT 0.433735 0.898551
110 8OP 0.428571 0.849315
111 BUP 0.428571 0.914286
112 8GM 0.421687 0.853333
113 5GW 0.420455 0.927536
114 CDP MG 0.414634 0.898551
115 4RA 0.414634 0.842105
116 0RC 0.413793 0.851351
117 DUP 0.411765 0.873239
118 DUN 0.409639 0.873239
119 UD0 0.408 0.831169
120 UM3 0.407895 0.897059
121 UVC 0.407895 0.842857
122 C5G 0.404255 0.875
123 6MZ C U 0.403226 0.775
124 UPA 0.401869 0.828947
125 UAG 0.4 0.851351
Similar Ligands (3D)
Ligand no: 1; Ligand: 4TC; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: ACP; Similar ligands found: 29
No: Ligand Similarity coefficient
1 ADP ALF 0.9672
2 ALF GDP 0.9574
3 GDP ALF 0.9543
4 GDP BEF 0.9527
5 ADP AF3 0.9456
6 GDP AF3 0.9455
7 BEF GDP 0.9450
8 DBG 0.9389
9 UTP 0.9261
10 GDP MG 0.9218
11 MGT 0.9160
12 DGT 0.9114
13 MGP 0.9094
14 MGO 0.9077
15 TTP 0.9066
16 CTP 0.9009
17 Y9Z 0.9008
18 ADP VO4 0.8876
19 DCP 0.8847
20 GAV 0.8811
21 UNP 0.8752
22 2KH 0.8740
23 GH3 0.8712
24 DGI 0.8664
25 MOD 0.8652
26 IDP 0.8650
27 DUT 0.8592
28 M7G 0.8562
29 DUP 0.8558
Ligand no: 3; Ligand: U5P; Similar ligands found: 159
No: Ligand Similarity coefficient
1 CH 0.9980
2 PSU 0.9973
3 FN5 0.9948
4 TMP 0.9732
5 DUS 0.9718
6 DC 0.9664
7 DCM 0.9664
8 DDN 0.9644
9 DOC 0.9638
10 AMP 0.9607
11 PFU 0.9599
12 FDM 0.9594
13 UMC 0.9592
14 5IU 0.9586
15 NYM 0.9569
16 UFP 0.9556
17 QBT 0.9539
18 NIA 0.9524
19 C2R 0.9524
20 5CM 0.9522
21 BRU 0.9504
22 AMZ 0.9489
23 IRP 0.9478
24 IMP 0.9477
25 9L3 0.9467
26 AIR 0.9428
27 D4M 0.9413
28 2DT 0.9412
29 8BR 0.9372
30 LMS 0.9367
31 MZP 0.9362
32 RVP 0.9343
33 DA 0.9307
34 D5M 0.9307
35 FMP 0.9292
36 AS 0.9273
37 5GP 0.9224
38 5HU 0.9218
39 G 0.9216
40 NMN 0.9211
41 6MA 0.9211
42 NCN 0.9190
43 EO7 0.9189
44 IRN 0.9185
45 6RE 0.9182
46 J7C 0.9180
47 GAR 0.9171
48 XMP 0.9160
49 T3S 0.9160
50 DGP 0.9142
51 DG 0.9142
52 NEC 0.9123
53 M2T 0.9120
54 71V 0.9112
55 A3N 0.9101
56 IMU 0.9083
57 N5O 0.9067
58 Z8B 0.9047
59 6HW 0.9038
60 AOC 0.9029
61 ATM 0.9024
62 FAI 0.9014
63 EP4 0.9011
64 CTN 0.9002
65 JLN 0.8996
66 TDH 0.8991
67 6SY 0.8987
68 4UB 0.8973
69 7D5 0.8963
70 CMP 0.8944
71 BHF 0.8944
72 MTA 0.8934
73 PZB 0.8931
74 0SX 0.8928
75 TXS 0.8916
76 4ZK 0.8910
77 43J 0.8887
78 2T4 0.8886
79 XEZ 0.8883
80 9XZ 0.8879
81 362 0.8876
82 5QT 0.8869
83 FBP 0.8856
84 N8M 0.8853
85 O8M 0.8852
86 2GE 0.8842
87 NWQ 0.8838
88 CC7 0.8836
89 5UD 0.8830
90 VIB 0.8823
91 5AE 0.8814
92 I5A 0.8808
93 49K 0.8807
94 1TM 0.8807
95 IWH 0.8801
96 GEO 0.8799
97 103 0.8799
98 8OG 0.8796
99 43G 0.8783
100 SP1 0.8779
101 DRM 0.8774
102 URD 0.8759
103 14I 0.8755
104 RP1 0.8747
105 AFP 0.8738
106 6HV 0.8726
107 KWQ 0.8724
108 VKE 0.8724
109 HDU 0.8720
110 DUR 0.8710
111 K8W 0.8707
112 AHG 0.8702
113 90J 0.8699
114 1CE 0.8694
115 F01 0.8687
116 TYU 0.8678
117 FT1 0.8676
118 74Z 0.8675
119 6HZ 0.8674
120 HKK 0.8672
121 ML2 0.8669
122 F0G 0.8645
123 101 0.8644
124 PCG 0.8636
125 GG5 0.8631
126 3DV 0.8626
127 TYD 0.8621
128 T1D 0.8620
129 BL6 0.8617
130 HM5 0.8614
131 CA0 0.8614
132 CQU 0.8613
133 ADN 0.8606
134 YM6 0.8605
135 DCZ 0.8604
136 RVA 0.8603
137 T7O 0.8598
138 8G6 0.8596
139 HNA 0.8592
140 9W8 0.8591
141 YTZ 0.8588
142 4BH 0.8585
143 7MF 0.8580
144 K6B 0.8580
145 SW4 0.8576
146 ISJ 0.8576
147 ML1 0.8574
148 TBD 0.8568
149 ROL 0.8566
150 QTK 0.8555
151 K6N 0.8551
152 8RK 0.8549
153 YEX 0.8541
154 43F 0.8538
155 08D 0.8536
156 QTV 0.8529
157 JHY 0.8511
158 AD3 0.8509
159 90G 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J4K; Ligand: U5P; 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: 2j4k.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2J4K; Ligand: U5P; 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: 2j4k.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2J4K; Ligand: U5P; 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: 2j4k.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2J4K; Ligand: U5P; 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: 2j4k.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2J4K; Ligand: U5P; 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: 2j4k.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2J4K; Ligand: U5P; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 2j4k.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 3LL9 ADP 11.9469
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