Receptor
PDB id Resolution Class Description Source Keywords
3V80 2.03 Å EC: 2.7.1.23 CRYSTAL STRUCTURE OF NAD KINASE 1 FROM LISTERIA MONOCYTOGENE COMPLEX WITH 5'-O-PROPARGYLAMINO-5'-DEOXYADENOSINE LISTERIA MONOCYTOGENES LIGAND-SCREENING BY CRYSTALLOGRAPHY TWO-DOMAIN KINASE INORPOLYPHOSPHATE/ATP-NAD KINASE 1 TRANSFERASE
Ref.: SCREENING AND IN SITU SYNTHESIS USING CRYSTALS OF A KINASE LEAD TO A POTENT ANTISTAPHYLOCOCCAL COMPOUND STRUCTURE V. 20 1107 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AOC A:301;
A:302;
 Valid;
Valid;
 none;
none;
 submit data
305.289 C13 H15 N5 O4 C#CCO...
CIT A:303;
 Invalid;
 none;
 submit data
192.124 C6 H8 O7 C(C(=...
GOL A:304;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DHU 2.33 Å EC: 2.7.1.23 CRYSTAL STRUCTURE OF NAD KINASE 1 FROM LISTERIA MONOCYTOGENE COMPLEX WITH A NOVEL INHIBITOR LISTERIA MONOCYTOGENES SEROVAR 1/2A (SATCC BAA-679 / EGD-E) TETRAMERIC NAD KINASE TRANSFERASE
Ref.: 8-THIOALKYL-ADENOSINE DERIVATIVES INHIBIT LISTERIA MONOCYTOGENES NAD KINASE THROUGH A NOVEL BINDING MO EUR.J.MED.CHEM. V. 124 1041 2016
Members (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3V7Y - A3N C13 H16 N6 O3 C#CCNC[C@@....
2 2Q5F Ki = 0.02 mM DTA C20 H24 N10 O6 S2 c1nc(c2c(n....
3 6RGD - K2W C24 H29 N11 O7 c1nc(c2c(n....
4 3V8M - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
5 6RC5 - JYB C9 H9 N5 CCn1c(nc2c....
6 6RBX - JYT C8 H10 Br N5 O c1nc(c2c(n....
7 3V8P - ZNB C22 H26 Br N14 O7 S c1nc(c2c(n....
8 3V7W - ZAS C10 H13 N8 O3 c1nc(c2c(n....
9 6RBO - JXQ C11 H13 N5 C#CCCCCn1c....
10 4DY6 - A22 C20 H27 N10 O16 P3 c1nc(c2c(n....
11 6RR2 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
12 3V80 - AOC C13 H15 N5 O4 C#CCOC[C@@....
13 2I2A Ki = 0.04 mM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 6RG8 - K2K C19 H21 N11 O3 c1nc(c2c(n....
15 6RBV - JYE C8 H9 Br N8 c1nc(c2c(n....
16 2I2D - A2D C20 H26 N10 O13 P2 c1nc(c2c(n....
17 6RGB - K38 C23 H27 N11 O7 c1nc(c2c(n....
18 5DHQ Ki = 2 uM 5AK C20 H23 Br N6 O5 S c1cc(cc(c1....
19 3V8R - 5NB C10 H13 Br N6 O3 c1nc(c2c(n....
20 2I2C Ki = 0.02 mM DTA C20 H24 N10 O6 S2 c1nc(c2c(n....
21 6RGC - K3H C24 H29 N11 O7 CN(CC#Cc1n....
22 6RBU - JYK C7 H7 Br N8 c1nc(c2c(n....
23 2I2F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 6RBY - JYW C9 H12 Br N5 O c1nc(c2c(n....
25 2I29 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 6RC3 - JXW C8 H10 Cl N5 Cc1nc2c(nc....
27 3V8Q - 5N5 C10 H14 N6 O3 c1nc(c2c(n....
28 6RBP - JYN C9 H12 N8 c1nc(c2c(n....
29 6RC4 - JXZ C8 H11 N5 O Cc1nc2c(nc....
30 6RBS - JXT C10 H10 Br N5 C#CCCCn1c2....
31 6RBR - JXN C7 H8 Br N5 CCn1c2c(c(....
32 6RG9 - K3K C23 H26 N10 O8 c1nc(c2c(n....
33 2I2B - CC5 C9 H11 N5 O3 c1nc(c2c(n....
34 5DHR Ki = 23 uM 5AJ C21 H23 N11 O4 S c1ccc2c(c1....
35 6RGA - K3E C23 H27 N11 O7 c1nc(c2c(n....
36 6RBW - JXB C9 H11 Br N8 c1nc(c2c(n....
37 6RBQ - JYQ C11 H15 N5 O S CC(=O)SCCC....
38 6RBZ - JXK C8 H11 Br N6 c1nc(c2c(n....
39 3V8N - 5NB C10 H13 Br N6 O3 c1nc(c2c(n....
40 5DHP Ki = 140 uM 5AQ C20 H24 N6 O5 S c1ccc(cc1)....
41 6RC2 - JY2 C11 H13 N5 Cc1nc2c(nc....
42 6RG7 - K2H C19 H21 N11 O3 CN(CC#Cc1[....
43 5DHU Ki = 0.5 uM 5A8 C22 H24 N10 O4 S c1ccc2c(c1....
44 6RC6 - JY5 C13 H15 N5 O2 c1nc(c2c(n....
45 3V7U - MTA C11 H15 N5 O3 S CSC[C@@H]1....
70% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3V7Y - A3N C13 H16 N6 O3 C#CCNC[C@@....
2 2Q5F Ki = 0.02 mM DTA C20 H24 N10 O6 S2 c1nc(c2c(n....
3 6RGD - K2W C24 H29 N11 O7 c1nc(c2c(n....
4 3V8M - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
5 6RC5 - JYB C9 H9 N5 CCn1c(nc2c....
6 6RBX - JYT C8 H10 Br N5 O c1nc(c2c(n....
7 3V8P - ZNB C22 H26 Br N14 O7 S c1nc(c2c(n....
8 3V7W - ZAS C10 H13 N8 O3 c1nc(c2c(n....
9 6RBO - JXQ C11 H13 N5 C#CCCCCn1c....
10 4DY6 - A22 C20 H27 N10 O16 P3 c1nc(c2c(n....
11 6RR2 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
12 3V80 - AOC C13 H15 N5 O4 C#CCOC[C@@....
13 2I2A Ki = 0.04 mM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 6RG8 - K2K C19 H21 N11 O3 c1nc(c2c(n....
15 6RBV - JYE C8 H9 Br N8 c1nc(c2c(n....
16 2I2D - A2D C20 H26 N10 O13 P2 c1nc(c2c(n....
17 6RGB - K38 C23 H27 N11 O7 c1nc(c2c(n....
18 5DHQ Ki = 2 uM 5AK C20 H23 Br N6 O5 S c1cc(cc(c1....
19 3V8R - 5NB C10 H13 Br N6 O3 c1nc(c2c(n....
20 2I2C Ki = 0.02 mM DTA C20 H24 N10 O6 S2 c1nc(c2c(n....
21 6RGC - K3H C24 H29 N11 O7 CN(CC#Cc1n....
22 6RBU - JYK C7 H7 Br N8 c1nc(c2c(n....
23 2I2F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 6RBY - JYW C9 H12 Br N5 O c1nc(c2c(n....
25 2I29 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 6RC3 - JXW C8 H10 Cl N5 Cc1nc2c(nc....
27 3V8Q - 5N5 C10 H14 N6 O3 c1nc(c2c(n....
28 6RBP - JYN C9 H12 N8 c1nc(c2c(n....
29 6RC4 - JXZ C8 H11 N5 O Cc1nc2c(nc....
30 6RBS - JXT C10 H10 Br N5 C#CCCCn1c2....
31 6RBR - JXN C7 H8 Br N5 CCn1c2c(c(....
32 6RG9 - K3K C23 H26 N10 O8 c1nc(c2c(n....
33 2I2B - CC5 C9 H11 N5 O3 c1nc(c2c(n....
34 5DHR Ki = 23 uM 5AJ C21 H23 N11 O4 S c1ccc2c(c1....
35 6RGA - K3E C23 H27 N11 O7 c1nc(c2c(n....
36 6RBW - JXB C9 H11 Br N8 c1nc(c2c(n....
37 6RBQ - JYQ C11 H15 N5 O S CC(=O)SCCC....
38 6RBZ - JXK C8 H11 Br N6 c1nc(c2c(n....
39 3V8N - 5NB C10 H13 Br N6 O3 c1nc(c2c(n....
40 5DHP Ki = 140 uM 5AQ C20 H24 N6 O5 S c1ccc(cc1)....
41 6RC2 - JY2 C11 H13 N5 Cc1nc2c(nc....
42 6RG7 - K2H C19 H21 N11 O3 CN(CC#Cc1[....
43 5DHU Ki = 0.5 uM 5A8 C22 H24 N10 O4 S c1ccc2c(c1....
44 6RC6 - JY5 C13 H15 N5 O2 c1nc(c2c(n....
45 3V7U - MTA C11 H15 N5 O3 S CSC[C@@H]1....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3V7Y - A3N C13 H16 N6 O3 C#CCNC[C@@....
2 2Q5F Ki = 0.02 mM DTA C20 H24 N10 O6 S2 c1nc(c2c(n....
3 6RGD - K2W C24 H29 N11 O7 c1nc(c2c(n....
4 3V8M - Z8B C10 H11 Br N8 O3 c1nc(c2c(n....
5 6RC5 - JYB C9 H9 N5 CCn1c(nc2c....
6 6RBX - JYT C8 H10 Br N5 O c1nc(c2c(n....
7 3V8P - ZNB C22 H26 Br N14 O7 S c1nc(c2c(n....
8 3V7W - ZAS C10 H13 N8 O3 c1nc(c2c(n....
9 6RBO - JXQ C11 H13 N5 C#CCCCCn1c....
10 4DY6 - A22 C20 H27 N10 O16 P3 c1nc(c2c(n....
11 6RR2 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
12 3V80 - AOC C13 H15 N5 O4 C#CCOC[C@@....
13 2I2A Ki = 0.04 mM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 6RG8 - K2K C19 H21 N11 O3 c1nc(c2c(n....
15 6RBV - JYE C8 H9 Br N8 c1nc(c2c(n....
16 2I2D - A2D C20 H26 N10 O13 P2 c1nc(c2c(n....
17 6RGB - K38 C23 H27 N11 O7 c1nc(c2c(n....
18 5DHQ Ki = 2 uM 5AK C20 H23 Br N6 O5 S c1cc(cc(c1....
19 3V8R - 5NB C10 H13 Br N6 O3 c1nc(c2c(n....
20 2I2C Ki = 0.02 mM DTA C20 H24 N10 O6 S2 c1nc(c2c(n....
21 6RGC - K3H C24 H29 N11 O7 CN(CC#Cc1n....
22 6RBU - JYK C7 H7 Br N8 c1nc(c2c(n....
23 2I2F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 6RBY - JYW C9 H12 Br N5 O c1nc(c2c(n....
25 2I29 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 6RC3 - JXW C8 H10 Cl N5 Cc1nc2c(nc....
27 3V8Q - 5N5 C10 H14 N6 O3 c1nc(c2c(n....
28 6RBP - JYN C9 H12 N8 c1nc(c2c(n....
29 6RC4 - JXZ C8 H11 N5 O Cc1nc2c(nc....
30 6RBS - JXT C10 H10 Br N5 C#CCCCn1c2....
31 6RBR - JXN C7 H8 Br N5 CCn1c2c(c(....
32 6RG9 - K3K C23 H26 N10 O8 c1nc(c2c(n....
33 2I2B - CC5 C9 H11 N5 O3 c1nc(c2c(n....
34 5DHR Ki = 23 uM 5AJ C21 H23 N11 O4 S c1ccc2c(c1....
35 6RGA - K3E C23 H27 N11 O7 c1nc(c2c(n....
36 6RBW - JXB C9 H11 Br N8 c1nc(c2c(n....
37 6RBQ - JYQ C11 H15 N5 O S CC(=O)SCCC....
38 6RBZ - JXK C8 H11 Br N6 c1nc(c2c(n....
39 3V8N - 5NB C10 H13 Br N6 O3 c1nc(c2c(n....
40 5DHP Ki = 140 uM 5AQ C20 H24 N6 O5 S c1ccc(cc1)....
41 6RC2 - JY2 C11 H13 N5 Cc1nc2c(nc....
42 6RG7 - K2H C19 H21 N11 O3 CN(CC#Cc1[....
43 5DHU Ki = 0.5 uM 5A8 C22 H24 N10 O4 S c1ccc2c(c1....
44 6RC6 - JY5 C13 H15 N5 O2 c1nc(c2c(n....
45 3V7U - MTA C11 H15 N5 O3 S CSC[C@@H]1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AOC; Similar ligands found: 328
No: Ligand ECFP6 Tc MDL keys Tc
1 AOC 1 1
2 AMP 0.666667 0.84507
3 LMS 0.666667 0.740741
4 A 0.666667 0.84507
5 ADN 0.661538 0.907692
6 XYA 0.661538 0.907692
7 RAB 0.661538 0.907692
8 AMP MG 0.657534 0.857143
9 SRA 0.657534 0.8
10 SON 0.649351 0.789474
11 5N5 0.641791 0.878788
12 45A 0.64 0.821918
13 A2D 0.64 0.821918
14 ABM 0.64 0.821918
15 A3N 0.64 0.924242
16 5CD 0.632353 0.892308
17 A4D 0.632353 0.878788
18 AP2 0.623377 0.789474
19 A12 0.623377 0.789474
20 BA3 0.623377 0.821918
21 AU1 0.620253 0.8
22 AP5 0.615385 0.821918
23 B4P 0.615385 0.821918
24 5AS 0.615385 0.697674
25 ADP 0.615385 0.821918
26 H1Q 0.6125 0.833333
27 ADP MG 0.607595 0.84507
28 AT4 0.607595 0.789474
29 ADP BEF 0.607595 0.84507
30 AN2 0.607595 0.810811
31 EP4 0.605634 0.855072
32 M33 0.6 0.810811
33 ADX 0.6 0.740741
34 CA0 0.6 0.8
35 K3K 0.597826 0.940298
36 DTA 0.597222 0.84058
37 M2T 0.597222 0.830986
38 3DH 0.594595 0.880597
39 ACP 0.592593 0.8
40 HEJ 0.592593 0.821918
41 50T 0.592593 0.810811
42 KG4 0.592593 0.8
43 ATP 0.592593 0.821918
44 MTA 0.589041 0.880597
45 PRX 0.585366 0.8
46 AQP 0.585366 0.821918
47 APR 0.585366 0.821918
48 5FA 0.585366 0.821918
49 AR6 0.585366 0.821918
50 APC 0.585366 0.789474
51 K3E 0.585106 0.926471
52 ATP MG 0.578313 0.84507
53 ADV 0.578313 0.789474
54 RBY 0.578313 0.789474
55 AGS 0.578313 0.779221
56 APC MG 0.578313 0.821918
57 AD9 0.578313 0.8
58 ADP PO3 0.578313 0.84507
59 G5A 0.571429 0.697674
60 BEF ADP 0.571429 0.821918
61 ALF ADP 0.569767 0.779221
62 ACQ 0.564706 0.8
63 ANP 0.564706 0.8
64 T99 0.564706 0.789474
65 GAP 0.564706 0.8
66 TAT 0.564706 0.789474
67 OOB 0.561798 0.810811
68 5AD 0.558824 0.828125
69 ZAS 0.558442 0.816901
70 5AL 0.55814 0.810811
71 8LE 0.55814 0.779221
72 V2G 0.55814 0.759494
73 VO4 ADP 0.551724 0.8
74 ANP MG 0.551724 0.810811
75 ATF 0.551724 0.789474
76 A5A 0.551724 0.722892
77 6RE 0.551282 0.783784
78 DAL AMP 0.550562 0.810811
79 8LQ 0.550562 0.789474
80 8X1 0.550562 0.674157
81 6YZ 0.545455 0.8
82 SRP 0.545455 0.789474
83 SSA 0.545455 0.697674
84 8LH 0.545455 0.789474
85 5SV 0.544444 0.759494
86 DSH 0.544304 0.819444
87 MAO 0.54321 0.782051
88 VMS 0.539326 0.705882
89 52H 0.539326 0.697674
90 54H 0.539326 0.705882
91 HQG 0.539326 0.810811
92 ADQ 0.538462 0.8
93 PAJ 0.538462 0.75
94 B5V 0.537634 0.789474
95 J7C 0.5375 0.794521
96 QA7 0.533333 0.779221
97 TSB 0.533333 0.714286
98 53H 0.533333 0.697674
99 A22 0.533333 0.810811
100 5CA 0.533333 0.697674
101 MAP 0.533333 0.779221
102 DLL 0.532609 0.810811
103 00A 0.532609 0.769231
104 1ZZ 0.531915 0.731707
105 S4M 0.530864 0.746835
106 GJV 0.530864 0.773333
107 7D7 0.528571 0.820895
108 9ZA 0.527473 0.769231
109 25A 0.527473 0.821918
110 OZV 0.527473 0.821918
111 9ZD 0.527473 0.769231
112 8QN 0.527473 0.810811
113 3UK 0.526882 0.8
114 ADP BMA 0.526882 0.8
115 MYR AMP 0.526316 0.731707
116 NSS 0.521739 0.697674
117 AMO 0.521739 0.789474
118 LSS 0.521739 0.681818
119 4AD 0.521739 0.779221
120 A1R 0.521739 0.769231
121 A3R 0.521739 0.769231
122 DSZ 0.521739 0.697674
123 P5A 0.521277 0.666667
124 WAQ 0.521277 0.769231
125 GSU 0.521277 0.697674
126 NWW 0.520548 0.815385
127 AMP DBH 0.520408 0.8
128 5X8 0.517647 0.867647
129 SFG 0.517647 0.826087
130 NVA LMS 0.516129 0.674157
131 JNT 0.516129 0.8
132 AHX 0.516129 0.759494
133 FYA 0.515789 0.810811
134 9K8 0.515789 0.674157
135 PTJ 0.515789 0.759494
136 3OD 0.515789 0.8
137 7C5 0.515152 0.821918
138 A7D 0.511905 0.882353
139 V47 0.511111 0.838235
140 LEU LMS 0.510638 0.689655
141 OAD 0.510638 0.8
142 9X8 0.510638 0.779221
143 8Q2 0.509615 0.712644
144 Y3J 0.506849 0.80303
145 3AM 0.506329 0.805556
146 MHZ 0.505882 0.7375
147 A5D 0.505747 0.84058
148 PR8 0.505263 0.740741
149 LAD 0.505263 0.75
150 KAA 0.505263 0.674157
151 9SN 0.505155 0.759494
152 B5Y 0.5 0.779221
153 ATP A 0.5 0.833333
154 FA5 0.5 0.789474
155 NB8 0.5 0.759494
156 JB6 0.5 0.769231
157 ME8 0.5 0.753086
158 8PZ 0.5 0.697674
159 BIS 0.5 0.769231
160 TXA 0.5 0.789474
161 B5M 0.5 0.779221
162 ATP A A A 0.5 0.833333
163 YLA 0.495327 0.756098
164 B1U 0.494949 0.659341
165 YSA 0.494949 0.697674
166 25L 0.494845 0.810811
167 4YB 0.490196 0.681818
168 AAT 0.488889 0.797297
169 SA8 0.488636 0.797297
170 A3P 0.488095 0.819444
171 KMQ 0.484848 0.813333
172 SAH 0.483146 0.842857
173 SAI 0.483146 0.830986
174 7D5 0.481013 0.76
175 KOY 0.480769 0.857143
176 7MD 0.480392 0.731707
177 AFH 0.480392 0.75
178 XAH 0.48 0.731707
179 QXP 0.478723 0.682353
180 SMM 0.478261 0.769231
181 SAM 0.477778 0.776316
182 DND 0.47619 0.789474
183 NAI 0.47619 0.792208
184 DQV 0.475728 0.810811
185 4UV 0.475248 0.802632
186 2AM 0.475 0.794521
187 K2K 0.474227 0.859155
188 EEM 0.472527 0.776316
189 649 0.471698 0.666667
190 OMR 0.471698 0.722892
191 AHZ 0.471154 0.731707
192 LAQ 0.471154 0.731707
193 A2P 0.470588 0.805556
194 G3A 0.470588 0.759494
195 A3G 0.46988 0.855072
196 NEC 0.46988 0.797101
197 K2H 0.46875 0.884058
198 LPA AMP 0.466667 0.731707
199 GA7 0.466019 0.789474
200 G5P 0.466019 0.759494
201 AR6 AR6 0.466019 0.821918
202 ARG AMP 0.466019 0.722892
203 4UU 0.466019 0.802632
204 CC5 0.465753 0.90625
205 QXG 0.463918 0.674419
206 S7M 0.462366 0.776316
207 TAD 0.461538 0.75
208 GTA 0.461538 0.731707
209 3AD 0.460526 0.892308
210 R2V 0.459184 0.682353
211 0UM 0.458333 0.763158
212 AF3 ADP 3PG 0.457944 0.75
213 TXE 0.457944 0.792208
214 WSA 0.457944 0.705882
215 TYM 0.457944 0.789474
216 OVE 0.457831 0.763158
217 NWQ 0.45679 0.791045
218 PAP 0.455556 0.808219
219 NAD IBO 0.453704 0.821918
220 7MC 0.453704 0.714286
221 NAD TDB 0.453704 0.821918
222 YLB 0.453704 0.714286
223 48N 0.45283 0.759494
224 YLP 0.45283 0.714286
225 KY2 0.452632 0.776316
226 N5O 0.452381 0.814286
227 K2W 0.45098 0.861111
228 KL2 0.45 0.743243
229 K15 0.44898 0.766234
230 A6D 0.44898 0.74359
231 NAX 0.448598 0.7625
232 6V0 0.448598 0.782051
233 UP5 0.448598 0.802632
234 4UW 0.448598 0.772152
235 TXD 0.448598 0.815789
236 S8M 0.447917 0.808219
237 GEK 0.447917 0.808219
238 QQY 0.445783 0.723684
239 V3L 0.445652 0.821918
240 K38 0.445545 0.911765
241 KY8 0.444444 0.797297
242 2A5 0.444444 0.753247
243 ALF ADP 3PG 0.444444 0.75
244 SLU 0.443478 0.689655
245 KYB 0.443299 0.776316
246 A3S 0.443182 0.867647
247 NAD 0.442478 0.810811
248 7D3 0.44186 0.74026
249 N5A 0.44186 0.785714
250 T5A 0.441441 0.73494
251 PPS 0.44086 0.719512
252 AP0 0.440367 0.782051
253 L3W 0.440367 0.813333
254 YLC 0.440367 0.753086
255 UPA 0.440367 0.792208
256 4TC 0.440367 0.782051
257 ATR 0.43956 0.794521
258 62X 0.438776 0.746835
259 DZD 0.438596 0.772152
260 7D4 0.438202 0.74026
261 CNA 0.4375 0.789474
262 K3H 0.436893 0.873239
263 A4P 0.436364 0.717647
264 KY5 0.435644 0.819444
265 KB1 0.435644 0.786667
266 A3D 0.434783 0.8
267 QQX 0.433735 0.714286
268 A3T 0.433333 0.880597
269 IOT 0.432432 0.705882
270 D4F 0.432203 0.731707
271 IMO 0.430233 0.780822
272 J4G 0.43 0.779221
273 AMP NAD 0.429825 0.810811
274 COD 0.429825 0.689655
275 4TA 0.429825 0.743902
276 RP1 0.428571 0.75
277 139 0.428571 0.7625
278 SP1 0.428571 0.75
279 ACK 0.428571 0.763889
280 ADJ 0.428571 0.765432
281 A2R 0.427083 0.810811
282 NO7 0.427083 0.813333
283 BT5 0.426087 0.705882
284 SXZ 0.425743 0.776316
285 EO7 0.425287 0.705882
286 6MZ 0.425287 0.808219
287 AYB 0.424779 0.705882
288 M24 0.423729 0.740741
289 3D1 0.423077 0.826087
290 MTP 0.423077 0.777778
291 3L1 0.423077 0.826087
292 80F 0.422414 0.73494
293 F2R 0.421053 0.714286
294 CMP 0.420455 0.802817
295 2BA 0.420455 0.791667
296 NAE 0.420168 0.779221
297 PO4 PO4 A A A A PO4 0.42 0.805556
298 O02 0.419355 0.759494
299 NAJ PZO 0.418803 0.782051
300 N37 0.418182 0.830986
301 2FA 0.417722 0.842857
302 26A 0.417722 0.84058
303 2VA 0.417582 0.855072
304 BTX 0.417391 0.714286
305 NAQ 0.416667 0.759494
306 NX8 0.414894 0.783784
307 ZID 0.413223 0.8
308 5F1 0.4125 0.782609
309 YLY 0.411765 0.705882
310 KYE 0.409524 0.75641
311 D3Y 0.408163 0.842857
312 KXW 0.407407 0.797297
313 KH3 0.407407 0.75641
314 ITT 0.406593 0.77027
315 PGS 0.406593 0.725
316 NA7 0.405941 0.789474
317 NDE 0.404762 0.789474
318 SO8 0.404255 0.842857
319 Q2V 0.403509 0.786667
320 CUU 0.402174 0.797297
321 3NZ 0.401961 0.833333
322 Q2M 0.401786 0.776316
323 F0P 0.401786 0.797297
324 Q34 0.401786 0.75641
325 1DA 0.4 0.907692
326 OZP 0.4 0.797297
327 3AT 0.4 0.797297
328 6MD 0.4 0.865672
Similar Ligands (3D)
Ligand no: 1; Ligand: AOC; Similar ligands found: 72
No: Ligand Similarity coefficient
1 IMP 0.9513
2 5GP 0.9444
3 FMP 0.9435
4 Z8B 0.9384
5 G 0.9351
6 71V 0.9337
7 XMP 0.9320
8 IMU 0.9300
9 8BR 0.9291
10 D5M 0.9284
11 IRP 0.9279
12 DA 0.9274
13 DI 0.9257
14 6CG 0.9233
15 MCF 0.9205
16 AMZ 0.9201
17 G7M 0.9200
18 C2R 0.9168
19 C5P 0.9149
20 UA2 0.9140
21 6MA 0.9133
22 IMH 0.9132
23 5FD 0.9127
24 DG 0.9120
25 8OP 0.9118
26 FNU 0.9118
27 DGP 0.9116
28 8GM 0.9106
29 TMP 0.9102
30 AS 0.9053
31 U5P 0.9029
32 PFU 0.9023
33 AD3 0.9006
34 5FU 0.9003
35 DBM 0.8999
36 NOS 0.8998
37 AFX 0.8996
38 GMP 0.8989
39 UMP 0.8989
40 MZP 0.8954
41 NIA 0.8940
42 6OG 0.8939
43 93A 0.8936
44 NOC 0.8931
45 NWZ 0.8927
46 ARJ 0.8922
47 TBN 0.8909
48 JLN 0.8906
49 8OG 0.8899
50 U1S 0.8890
51 43J 0.8887
52 RVP 0.8878
53 FDM 0.8851
54 5ID 0.8828
55 U4S 0.8803
56 NCN 0.8771
57 9L3 0.8736
58 MZR 0.8731
59 5NB 0.8730
60 RPP 0.8729
61 U3S 0.8729
62 2GE 0.8721
63 NYM 0.8717
64 CFE 0.8714
65 VCE 0.8632
66 PRH 0.8623
67 MG7 0.8619
68 U2S 0.8607
69 HPR 0.8598
70 5DE 0.8559
71 RVC 0.8551
72 FMB 0.8532
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DHU; Ligand: 5A8; 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: 5dhu.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5DHU; Ligand: 5A8; 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: 5dhu.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5DHU; Ligand: 5A8; 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: 5dhu.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5DHU; Ligand: 5A8; 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: 5dhu.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
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