Receptor
PDB id Resolution Class Description Source Keywords
1PR6 2.1 Å EC: 2.4.2.1 ESCHERICHIA COLI PURINE NUCLEOSIDE PHOSPHORYLASE COMPLEXED W BETA-D-XYLOFURANOSYLADENINE AND PHOSPHATE/SULFATE ESCHERICHIA COLI O157:H7 PROTEIN-NUCLEOSIDE COMPLEX TRANSFERASE
Ref.: STRUCTURAL BASIS FOR SUBSTRATE SPECIFICITY OF ESCHE COLI PURINE NUCLEOSIDE PHOSPHORYLASE. J.BIOL.CHEM. V. 278 47110 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:1248;
B:1249;
C:1250;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
XYA A:1245;
B:1246;
C:1247;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
267.241 C10 H13 N5 O4 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1A69 2.1 Å EC: 2.4.2.1 PURINE NUCLEOSIDE PHOSPHORYLASE IN COMPLEX WITH FORMYCIN B A SULPHATE (PHOSPHATE) ESCHERICHIA COLI GLYCOSYLTRANSFERASE PURINE NUCLEOSIDE PHOSPHORYLASE TRANSF
Ref.: CRYSTAL STRUCTURE OF THE TERNARY COMPLEX OF E. COLI NUCLEOSIDE PHOSPHORYLASE WITH FORMYCIN B, A STRUCTU ANALOGUE OF THE SUBSTRATE INOSINE, AND PHOSPHATE (S AT 2.1 A RESOLUTION. J.MOL.BIOL. V. 280 153 1998
Members (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
2 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
3 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
4 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
5 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
6 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
7 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
8 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
9 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
10 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
11 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
12 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
13 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
14 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
15 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
16 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
17 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
18 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
70% Homology Family (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
4 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
5 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
6 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
7 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
8 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
9 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
10 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
11 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
12 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
13 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
14 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
15 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
16 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
17 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
18 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
19 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
20 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
21 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
22 1VHW - ADN C10 H13 N5 O4 c1nc(c2c(n....
23 5MX4 - HPA C5 H4 N4 O c1[nH]c2c(....
24 5MX6 - HPA C5 H4 N4 O c1[nH]c2c(....
25 5MX8 - HPA C5 H4 N4 O c1[nH]c2c(....
26 6F4X Kd = 10.7 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
27 6F4W Kd = 2.95 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
28 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
29 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
30 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
31 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
32 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
33 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
34 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
35 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
36 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
37 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
38 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
39 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1Z35 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
2 1Z34 ic50 = 0.42 mM 2FD C10 H12 F N5 O3 c1nc2c(nc(....
3 1Z38 - NOS C10 H12 N4 O5 c1nc2c(n1[....
4 1PR1 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
5 1OUM - TAL C12 H16 N4 O4 Cc1c2c(ncn....
6 1PR2 - MDR C11 H14 N4 O3 Cc1c2c(ncn....
7 1PR5 Ki = 120 uM TBN C11 H14 N4 O4 c1cn(c2c1c....
8 1PKE - 2FD C10 H12 F N5 O3 c1nc2c(nc(....
9 1PR6 - XYA C10 H13 N5 O4 c1nc(c2c(n....
10 1PR0 - NOS C10 H12 N4 O5 c1nc2c(n1[....
11 1PK9 - 2FA C10 H12 F N5 O4 c1nc2c(nc(....
12 1OV6 - DBM C12 H16 N4 O4 Cc1c2c(ncn....
13 1PR4 - MTP C11 H14 N4 O4 S CSc1c2c(nc....
14 1PK7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
15 1OVG - MDR C11 H14 N4 O3 Cc1c2c(ncn....
16 1OU4 - 6MP C6 H6 N4 Cc1c2c(nc[....
17 1OTY - 6MP C6 H6 N4 Cc1c2c(nc[....
18 3UT6 - FMC C10 H13 N5 O4 c1nc2c(c(n....
19 1PW7 - RAB C10 H13 N5 O4 c1nc(c2c(n....
20 1K9S - FM2 C11 H16 N5 O4 C[n+]1cnc2....
21 1A69 Ki = 5 uM FMB C10 H12 N4 O5 C1=Nc2c(n[....
22 1VHW - ADN C10 H13 N5 O4 c1nc(c2c(n....
23 5MX4 - HPA C5 H4 N4 O c1[nH]c2c(....
24 5MX6 - HPA C5 H4 N4 O c1[nH]c2c(....
25 5MX8 - HPA C5 H4 N4 O c1[nH]c2c(....
26 6F4X Kd = 10.7 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
27 6F4W Kd = 2.95 uM FMC C10 H13 N5 O4 c1nc2c(c(n....
28 1JDT - MTA C11 H15 N5 O3 S CSC[C@@H]1....
29 1JE1 - GMP C10 H13 N5 O5 c1nc2c(n1[....
30 1JDZ - FMB C10 H12 N4 O5 C1=Nc2c(n[....
31 2AC7 - ADN C10 H13 N5 O4 c1nc(c2c(n....
32 3UAZ - NOS C10 H12 N4 O5 c1nc2c(n1[....
33 3UAY - ADN C10 H13 N5 O4 c1nc(c2c(n....
34 3UAX - NOS C10 H12 N4 O5 c1nc2c(n1[....
35 3UAW - ADN C10 H13 N5 O4 c1nc(c2c(n....
36 1ODI Kd = 62 uM ADN C10 H13 N5 O4 c1nc(c2c(n....
37 1ODJ Kd = 80 uM GMP C10 H13 N5 O5 c1nc2c(n1[....
38 4DAO - ADE C5 H5 N5 c1[nH]c2c(....
39 4DA6 - GA2 C9 H13 N5 O4 c1nc2c(n1C....
40 4DA7 - AC2 C8 H11 N5 O3 c1nc2c(n1C....
41 4DAE - 6CR C10 H12 Cl N5 O4 c1nc2c(n1[....
42 4D9H - ADN C10 H13 N5 O4 c1nc(c2c(n....
43 4D8V - ADE C5 H5 N5 c1[nH]c2c(....
44 4DAB - HPA C5 H4 N4 O c1[nH]c2c(....
45 3U40 - ADN C10 H13 N5 O4 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XYA; Similar ligands found: 362
No: Ligand ECFP6 Tc MDL keys Tc
1 RAB 1 1
2 XYA 1 1
3 ADN 1 1
4 5N5 0.811321 0.967742
5 A4D 0.796296 0.967742
6 5CD 0.796296 0.920635
7 MTA 0.758621 0.878788
8 EP4 0.754386 0.852941
9 M2T 0.741379 0.828571
10 DTA 0.741379 0.865672
11 AMP 0.709677 0.842857
12 A 0.709677 0.842857
13 3DH 0.704918 0.878788
14 ZAS 0.68254 0.84058
15 LMS 0.68254 0.7375
16 5AD 0.672727 0.854839
17 6RE 0.671875 0.830986
18 SRA 0.671875 0.797297
19 AMP MG 0.671875 0.855072
20 DSH 0.661538 0.842857
21 AOC 0.661538 0.907692
22 7D7 0.660714 0.875
23 A2D 0.651515 0.84507
24 ABM 0.651515 0.819444
25 J7C 0.651515 0.842857
26 A3N 0.651515 0.923077
27 45A 0.651515 0.819444
28 ADP 0.647059 0.84507
29 NWW 0.644068 0.870968
30 GJV 0.641791 0.819444
31 S4M 0.641791 0.766234
32 3AM 0.640625 0.828571
33 AN2 0.637681 0.833333
34 MAO 0.632353 0.75641
35 BA3 0.632353 0.84507
36 AP2 0.632353 0.810811
37 A12 0.632353 0.810811
38 Y3J 0.627119 0.828125
39 AP5 0.623188 0.84507
40 B4P 0.623188 0.84507
41 5AS 0.623188 0.714286
42 HEJ 0.619718 0.84507
43 5X8 0.619718 0.865672
44 ATP 0.619718 0.84507
45 ADP BEF 0.614286 0.842857
46 AT4 0.614286 0.810811
47 A7D 0.614286 0.909091
48 ADP MG 0.614286 0.842857
49 SON 0.614286 0.786667
50 5FA 0.611111 0.84507
51 APC 0.611111 0.810811
52 AQP 0.611111 0.84507
53 2FA 0.606557 0.924242
54 26A 0.606557 0.893939
55 ADX 0.605634 0.759494
56 M33 0.605634 0.833333
57 CA0 0.605634 0.821918
58 MHZ 0.605634 0.75641
59 AU1 0.605634 0.821918
60 AGS 0.60274 0.8
61 AD9 0.60274 0.821918
62 2AM 0.6 0.842857
63 50T 0.597222 0.833333
64 H1Q 0.597222 0.830986
65 KG4 0.597222 0.821918
66 SFG 0.597222 0.850746
67 ACP 0.597222 0.821918
68 MTP 0.590164 0.852941
69 AR6 0.589041 0.84507
70 PRX 0.589041 0.797297
71 APR 0.589041 0.84507
72 A3G 0.588235 0.938462
73 ACQ 0.586667 0.821918
74 T99 0.586667 0.810811
75 TAT 0.586667 0.810811
76 A3P 0.585714 0.816901
77 A5D 0.581081 0.865672
78 RBY 0.581081 0.810811
79 SA8 0.581081 0.794521
80 ADP PO3 0.581081 0.842857
81 ATP MG 0.581081 0.842857
82 APC MG 0.581081 0.819444
83 ADV 0.581081 0.810811
84 1DA 0.580645 1
85 6MD 0.580645 0.952381
86 ADQ 0.575 0.847222
87 OVE 0.573529 0.808219
88 SAH 0.573333 0.84058
89 BEF ADP 0.573333 0.819444
90 SAI 0.573333 0.828571
91 G5A 0.573333 0.714286
92 A22 0.56962 0.833333
93 KL2 0.569231 0.788732
94 GAP 0.565789 0.821918
95 SAM 0.565789 0.773333
96 ANP 0.565789 0.821918
97 NEC 0.565217 0.876923
98 3AD 0.564516 0.951613
99 6YZ 0.564103 0.821918
100 25A 0.5625 0.819444
101 7D5 0.560606 0.780822
102 5AL 0.558442 0.808219
103 8LE 0.558442 0.776316
104 EEM 0.558442 0.773333
105 V2G 0.558442 0.779221
106 AAT 0.558442 0.819444
107 HQG 0.556962 0.833333
108 NWQ 0.552239 0.84375
109 ANP MG 0.551282 0.808219
110 VO4 ADP 0.551282 0.797297
111 A5A 0.551282 0.719512
112 ALF ADP 0.551282 0.776316
113 ATF 0.551282 0.810811
114 CC5 0.55 0.935484
115 A3S 0.547945 0.953125
116 8LH 0.544304 0.810811
117 SMM 0.544304 0.74359
118 V47 0.544304 0.863636
119 SSA 0.544304 0.73494
120 SRP 0.544304 0.810811
121 S7M 0.544304 0.773333
122 QQX 0.544118 0.756757
123 S8M 0.54321 0.805556
124 N5O 0.542857 0.893939
125 ADP BMA 0.542169 0.847222
126 A2P 0.541667 0.802817
127 3D1 0.539683 0.907692
128 3L1 0.539683 0.907692
129 PAP 0.539474 0.830986
130 54H 0.5375 0.702381
131 52H 0.5375 0.694118
132 VMS 0.5375 0.702381
133 LSS 0.536585 0.678161
134 ERJ 0.536232 0.920635
135 ACK 0.536232 0.811594
136 QQY 0.536232 0.767123
137 K38 0.534884 0.910448
138 A3T 0.533333 0.968254
139 8LQ 0.530864 0.786667
140 TSB 0.530864 0.731707
141 MAP 0.530864 0.8
142 8X1 0.530864 0.689655
143 5CA 0.530864 0.73494
144 KY2 0.530864 0.797297
145 53H 0.530864 0.694118
146 QA7 0.530864 0.776316
147 DAL AMP 0.530864 0.808219
148 K2H 0.53012 0.855072
149 K3K 0.528736 0.910448
150 N5A 0.527778 0.863636
151 QXP 0.52439 0.740741
152 GEK 0.52439 0.805556
153 8QN 0.52439 0.808219
154 OZV 0.52439 0.84507
155 9ZA 0.52439 0.766234
156 5SV 0.52439 0.75641
157 9ZD 0.52439 0.766234
158 OOB 0.52439 0.808219
159 9X8 0.52381 0.8
160 OAD 0.52381 0.821918
161 25L 0.523256 0.833333
162 K3H 0.522727 0.871429
163 K2W 0.522727 0.859155
164 PPS 0.518987 0.7375
165 A1R 0.518072 0.813333
166 PAJ 0.518072 0.792208
167 KYB 0.518072 0.797297
168 A3R 0.518072 0.813333
169 0UM 0.518072 0.808219
170 AMO 0.518072 0.810811
171 4AD 0.518072 0.8
172 DSZ 0.518072 0.714286
173 NSS 0.518072 0.714286
174 K2K 0.517647 0.857143
175 6CR 0.515152 0.910448
176 SP1 0.514286 0.77027
177 RP1 0.514286 0.77027
178 2VA 0.513158 0.938462
179 AHX 0.511905 0.802632
180 00A 0.511905 0.766234
181 62X 0.511905 0.74359
182 NVA LMS 0.511905 0.670455
183 DLL 0.511905 0.808219
184 JNT 0.511905 0.847222
185 3OD 0.511628 0.821918
186 ME8 0.511628 0.728395
187 PTJ 0.511628 0.75641
188 HZ2 0.51087 0.847222
189 7D3 0.506849 0.783784
190 V3L 0.506329 0.819444
191 LEU LMS 0.505882 0.686047
192 K15 0.505882 0.763158
193 QXG 0.505882 0.731707
194 A6D 0.505882 0.763158
195 3UK 0.505882 0.797297
196 KAA 0.5 0.689655
197 WAQ 0.5 0.766234
198 PR8 0.5 0.759494
199 HY8 0.5 0.847222
200 2BA 0.5 0.814286
201 5F1 0.5 0.80597
202 CMP 0.5 0.826087
203 R2V 0.5 0.740741
204 LAD 0.5 0.769231
205 ATR 0.5 0.816901
206 NVA 2AD 0.5 0.884058
207 B5V 0.5 0.786667
208 AD3 0.5 1
209 GSU 0.5 0.694118
210 P5A 0.5 0.681818
211 KY8 0.5 0.819444
212 ATP A 0.494382 0.830986
213 ATP A A A 0.494382 0.830986
214 KMQ 0.494382 0.810811
215 NB8 0.494253 0.779221
216 1ZZ 0.494253 0.728395
217 JB6 0.494253 0.766234
218 9K8 0.494253 0.670455
219 BIS 0.494253 0.789474
220 TXA 0.494253 0.810811
221 SXZ 0.494253 0.773333
222 FYA 0.494253 0.808219
223 SO8 0.493671 0.924242
224 VRT 0.493671 0.897059
225 IVH 0.493333 0.835616
226 KY5 0.488636 0.842857
227 KB1 0.488636 0.783784
228 MYR AMP 0.488636 0.728395
229 2A5 0.487179 0.797297
230 NOC 0.484375 0.903226
231 4UV 0.483516 0.776316
232 9SN 0.483146 0.75641
233 A2R 0.481928 0.833333
234 7D4 0.480519 0.783784
235 B5Y 0.477778 0.776316
236 B5M 0.477778 0.776316
237 FA5 0.477778 0.786667
238 8PZ 0.477778 0.714286
239 D3Y 0.47619 0.924242
240 AR6 AR6 0.473118 0.819444
241 AFH 0.473118 0.792208
242 YSA 0.472527 0.694118
243 KYE 0.472527 0.776316
244 B1U 0.472527 0.655556
245 XAH 0.472527 0.75
246 EKK 0.469697 0.923077
247 NX8 0.469136 0.830986
248 TBN 0.46875 0.983607
249 3BH 0.46875 0.953125
250 NWZ 0.468354 0.816901
251 K3E 0.467391 0.897059
252 AMP DBH 0.467391 0.821918
253 101 0.465753 0.780822
254 LAQ 0.463158 0.728395
255 TO1 0.462687 0.952381
256 G3A 0.462366 0.779221
257 7C5 0.462366 0.819444
258 ERS 0.461538 0.855072
259 UPA 0.459184 0.813333
260 LPA AMP 0.458333 0.728395
261 ARG AMP 0.457447 0.740741
262 G5P 0.457447 0.779221
263 GA7 0.457447 0.835616
264 7MD 0.457447 0.772152
265 4UU 0.457447 0.776316
266 ERP 0.455696 0.90625
267 CUU 0.455696 0.819444
268 5ID 0.454545 0.923077
269 EKH 0.454545 0.923077
270 GTA 0.452632 0.75
271 KXW 0.452632 0.819444
272 DQV 0.452632 0.833333
273 KH3 0.452632 0.776316
274 TAD 0.452632 0.769231
275 4YB 0.452632 0.678161
276 J4G 0.449438 0.776316
277 3NZ 0.449438 0.884058
278 OMR 0.44898 0.740741
279 TYM 0.44898 0.786667
280 WSA 0.44898 0.702381
281 AHZ 0.447917 0.728395
282 FTU 0.447761 0.923077
283 KF5 0.446154 0.656716
284 139 0.445545 0.782051
285 Q2M 0.444444 0.773333
286 KOY 0.443299 0.855072
287 OZP 0.443299 0.794521
288 U4Y 0.443299 0.805556
289 48N 0.443299 0.779221
290 YLP 0.443299 0.731707
291 ARJ 0.441176 0.857143
292 AFX 0.441176 0.768116
293 LQJ 0.44086 0.819444
294 AV2 0.440476 0.77027
295 D5M 0.44 0.756757
296 DA 0.44 0.756757
297 5J9 0.43956 0.773333
298 4UW 0.438776 0.746835
299 EU9 0.438776 0.698795
300 6V0 0.438776 0.779221
301 NAI 0.438776 0.789474
302 TXD 0.438776 0.789474
303 UP5 0.438776 0.8
304 DND 0.438776 0.810811
305 NAX 0.438776 0.759494
306 PO4 PO4 A A A A PO4 0.438202 0.802817
307 NA7 0.438202 0.810811
308 MZR 0.4375 0.859375
309 V1N 0.43617 0.819444
310 HO4 0.434783 0.952381
311 TXE 0.434343 0.789474
312 N37 0.434343 0.802817
313 ALF ADP 3PG 0.434343 0.746835
314 649 0.434343 0.662921
315 AF3 ADP 3PG 0.434343 0.746835
316 IMO 0.434211 0.777778
317 3AT 0.433735 0.819444
318 Q2V 0.431373 0.783784
319 Q34 0.43 0.753247
320 NAD TDB 0.43 0.819444
321 YLB 0.43 0.731707
322 F0P 0.43 0.794521
323 7MC 0.43 0.753086
324 AP0 0.43 0.779221
325 4TC 0.43 0.779221
326 YLC 0.43 0.75
327 NAD IBO 0.43 0.819444
328 8Q2 0.43 0.689655
329 L3W 0.43 0.810811
330 6MZ 0.428571 0.805556
331 SGV 0.428571 0.967742
332 BS5 0.427184 0.674157
333 A4P 0.425743 0.73494
334 IOT 0.421569 0.722892
335 DAT 0.419753 0.76
336 COD 0.419048 0.72619
337 ADJ 0.417476 0.740741
338 T5A 0.417476 0.731707
339 YLA 0.417476 0.731707
340 AS 0.415584 0.717949
341 J1D 0.415094 0.625
342 0XU 0.414634 0.823529
343 AYB 0.413462 0.722892
344 CNA 0.413462 0.810811
345 103 0.413333 0.716216
346 80F 0.411215 0.731707
347 GMP 0.410959 0.882353
348 EO7 0.410256 0.702381
349 F2R 0.409524 0.753086
350 GGZ 0.409091 0.7125
351 ITT 0.407407 0.791667
352 BTX 0.40566 0.710843
353 Q2P 0.40566 0.753247
354 4TA 0.40566 0.719512
355 NAD 0.40566 0.808219
356 AMP NAD 0.40566 0.808219
357 O02 0.404762 0.779221
358 SFB 0.401961 0.709302
359 DZD 0.401869 0.769231
360 BT5 0.401869 0.702381
361 DTP 0.4 0.76
362 AF2 AF2 AF2 AF2 AF2 AF2 0.4 0.716216
Similar Ligands (3D)
Ligand no: 1; Ligand: XYA; Similar ligands found: 205
No: Ligand Similarity coefficient
1 IMH 0.9853
2 FMB 0.9852
3 NOS 0.9842
4 FM1 0.9819
5 FMC 0.9811
6 TAL 0.9688
7 MDR 0.9685
8 FM2 0.9641
9 PRH 0.9586
10 HPR 0.9568
11 SNI 0.9541
12 2FD 0.9533
13 MTM 0.9520
14 DBM 0.9500
15 PUR 0.9497
16 5FD 0.9495
17 F01 0.9468
18 UA2 0.9465
19 MTH 0.9446
20 CFE 0.9427
21 8OX 0.9404
22 5UD 0.9403
23 9DI 0.9401
24 CL9 0.9369
25 MTI 0.9364
26 5I5 0.9360
27 5NB 0.9359
28 URI 0.9351
29 MG7 0.9301
30 GNG 0.9288
31 5MD 0.9279
32 CTN 0.9259
33 4UO 0.9232
34 DUR 0.9221
35 RFZ 0.9210
36 DNB 0.9201
37 THM 0.9195
38 DCF 0.9186
39 RPP 0.9176
40 TMC 0.9136
41 DCZ 0.9131
42 SCT 0.9130
43 IMG 0.9096
44 CDY 0.9095
45 EAT 0.9076
46 MCY 0.9070
47 RBV 0.9068
48 GA2 0.9066
49 I5A 0.9058
50 38B 0.9028
51 5AE 0.9013
52 XYP XYP 0.9005
53 XYS XYP 0.9005
54 DBS 0.9003
55 MCF 0.8999
56 0DN 0.8993
57 CTE 0.8990
58 XYP XIF 0.8985
59 XIF XYP 0.8985
60 XYP AHR 0.8983
61 9UL 0.8979
62 13A 0.8976
63 6J3 0.8975
64 DTR 0.8974
65 NEO 0.8974
66 DTE 0.8972
67 DIH 0.8972
68 5BT 0.8970
69 HBI 0.8970
70 3DT 0.8968
71 B86 0.8966
72 92O 0.8965
73 ID2 0.8958
74 WV7 0.8956
75 7CI 0.8955
76 H4B 0.8953
77 TRP 0.8944
78 H2B 0.8940
79 C1Y 0.8931
80 8HG 0.8929
81 PIR 0.8925
82 LLT 0.8913
83 TR7 0.8908
84 78U 0.8905
85 B5A 0.8898
86 IM5 0.8897
87 XYS XYS 0.8897
88 XYP XDN 0.8896
89 JVQ 0.8891
90 0J4 0.8888
91 WCU 0.8883
92 2TU 0.8883
93 NNR 0.8882
94 ZYV 0.8881
95 XTS 0.8879
96 XDL XYP 0.8873
97 XIL 0.8873
98 JA3 0.8866
99 XDN XYP 0.8866
100 QMR 0.8865
101 CTD 0.8861
102 ZJB 0.8854
103 DGO MAN 0.8853
104 MPU 0.8851
105 2J5 0.8847
106 XYP XYS 0.8844
107 ZIQ 0.8827
108 BGC BMA 0.8824
109 EXR 0.8813
110 UUA 0.8811
111 TIZ 0.8811
112 A4G 0.8810
113 7D1 MAN 0.8810
114 Z8B 0.8809
115 MAN IFM 0.8809
116 22L 0.8808
117 ALN 0.8808
118 TIA 0.8804
119 AHU 0.8803
120 LTN 0.8797
121 8DA 0.8791
122 5P7 0.8791
123 6EL 0.8790
124 DDU 0.8789
125 QME 0.8788
126 5JT 0.8786
127 EXG 0.8785
128 AHR FUB 0.8783
129 1Q4 0.8783
130 ACE TRP 0.8781
131 NEU 0.8778
132 THU 0.8777
133 BC3 0.8775
134 AOJ 0.8763
135 MBY 0.8760
136 0GA 0.8755
137 IMK 0.8754
138 GLC IFM 0.8750
139 URD 0.8750
140 GEO 0.8746
141 EXX 0.8745
142 4OG 0.8741
143 ZEZ 0.8739
144 BIO 0.8737
145 A7M 0.8736
146 TDI 0.8730
147 LVY 0.8724
148 WS6 0.8722
149 GLC 7LQ 0.8721
150 JF8 0.8715
151 78P 0.8713
152 JMQ 0.8707
153 PF1 0.8702
154 0FR 0.8701
155 5E4 0.8698
156 4AB 0.8694
157 RE4 0.8692
158 ITW 0.8691
159 PQT 0.8691
160 DNQ 0.8690
161 EXL 0.8688
162 MAN MNM 0.8682
163 ZEB 0.8672
164 2L1 0.8669
165 MAN G63 0.8668
166 BMA BMA 0.8666
167 3Y7 0.8664
168 DAH 0.8663
169 NQ7 0.8654
170 2L2 0.8651
171 7AP 0.8649
172 EAJ 0.8648
173 BGC GLC 0.8648
174 TCL 0.8644
175 BDJ 0.8640
176 TYU 0.8639
177 96Z 0.8638
178 IMQ 0.8637
179 TLF 0.8636
180 X6P 0.8635
181 6ZW 0.8635
182 NIY 0.8630
183 4WF 0.8629
184 ID8 0.8624
185 CJZ 0.8623
186 AR3 0.8620
187 CMU 0.8610
188 IM4 0.8609
189 BVD 0.8608
190 PE2 0.8606
191 0QV 0.8600
192 ETV 0.8591
193 5XL 0.8587
194 27M 0.8586
195 TH1 0.8584
196 14N 0.8583
197 M0N 0.8579
198 J47 0.8577
199 B52 0.8575
200 6NJ 0.8574
201 848 0.8570
202 HWH 0.8556
203 JMS 0.8547
204 MEX 0.8540
205 ASE 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1A69; Ligand: FMB; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1a69.bio1) has 109 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B 34.874
Pocket No.: 2; Query (leader) PDB : 1A69; Ligand: FMB; 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: 1a69.bio1) has 109 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1A69; Ligand: FMB; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 1a69.bio1) has 108 residues
No: Leader PDB Ligand Sequence Similarity
1 3KVY R2B 34.874
Pocket No.: 4; Query (leader) PDB : 1A69; Ligand: FMB; 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: 1a69.bio1) has 108 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1A69; Ligand: FMB; 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: 1a69.bio1) has 107 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1A69; Ligand: FMB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1a69.bio1) has 107 residues
No: Leader PDB Ligand Sequence Similarity
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