Receptor
PDB id Resolution Class Description Source Keywords
3v7w 2.01 Å EC: 2.7.1.23 CRYSTAL STRUCTURE OF NAD KINASE 1 FROM LISTERIA MONOCYTOGENE COMPLEX WITH 5'-AZIDO-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
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...
ZAS A:301;
A:302;
 Valid;
Valid;
 none;
none;
 submit data
293.262 C10 H13 N8 O3 c1nc(...
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: ZAS; Similar ligands found: 267
No: Ligand ECFP6 Tc MDL keys Tc
1 ZAS 1 1
2 RAB 0.68254 0.84058
3 ADN 0.68254 0.84058
4 XYA 0.68254 0.84058
5 5N5 0.661538 0.867647
6 5CD 0.651515 0.852941
7 A4D 0.651515 0.84058
8 MTA 0.628571 0.816901
9 EP4 0.623188 0.819444
10 M2T 0.614286 0.797297
11 DTA 0.614286 0.830986
12 3DH 0.589041 0.816901
13 A 0.573333 0.786667
14 LMS 0.573333 0.714286
15 AMP 0.573333 0.786667
16 AMP MG 0.565789 0.821918
17 SRA 0.565789 0.746835
18 6RE 0.565789 0.849315
19 DSH 0.558442 0.810811
20 AOC 0.558442 0.816901
21 5AD 0.552239 0.791045
22 J7C 0.551282 0.835616
23 A2D 0.551282 0.766234
24 A3N 0.551282 0.830986
25 ABM 0.551282 0.766234
26 45A 0.551282 0.766234
27 ADP 0.55 0.766234
28 GJV 0.544304 0.837838
29 S4M 0.544304 0.7625
30 7D7 0.544118 0.760563
31 BA3 0.5375 0.766234
32 MAO 0.5375 0.775
33 AP2 0.5375 0.7375
34 A12 0.5375 0.7375
35 ADX 0.536585 0.694118
36 NWW 0.535211 0.779412
37 AP5 0.530864 0.766234
38 B4P 0.530864 0.766234
39 5AS 0.530864 0.693182
40 SFG 0.53012 0.816901
41 AN2 0.52439 0.779221
42 ADP MG 0.52439 0.810811
43 ADP BEF 0.52439 0.810811
44 A7D 0.52439 0.794521
45 SON 0.52439 0.7375
46 AT4 0.52439 0.7375
47 Y3J 0.521127 0.768116
48 M33 0.518072 0.75641
49 CA0 0.518072 0.746835
50 MHZ 0.518072 0.797468
51 AU1 0.518072 0.792208
52 Z8B 0.5125 0.916667
53 KG4 0.511905 0.746835
54 50T 0.511905 0.75641
55 H1Q 0.511905 0.8
56 5X8 0.511905 0.830986
57 HEJ 0.511905 0.766234
58 ATP 0.511905 0.766234
59 ACP 0.511905 0.746835
60 5FA 0.505882 0.766234
61 APC 0.505882 0.7375
62 AQP 0.505882 0.766234
63 APR 0.505882 0.766234
64 AR6 0.505882 0.766234
65 PRX 0.505882 0.746835
66 APC MG 0.5 0.789474
67 ADV 0.5 0.7375
68 ATP MG 0.5 0.810811
69 EEM 0.5 0.769231
70 AD9 0.5 0.746835
71 SA8 0.5 0.789474
72 3AM 0.5 0.75
73 AGS 0.5 0.728395
74 A3G 0.5 0.84507
75 ADP PO3 0.5 0.810811
76 A5D 0.5 0.830986
77 RBY 0.5 0.7375
78 VO4 ADP 0.494382 0.769231
79 ATF 0.494382 0.7375
80 BEF ADP 0.494253 0.789474
81 G5A 0.494253 0.712644
82 SAI 0.494253 0.797297
83 SAH 0.494253 0.808219
84 T99 0.488636 0.7375
85 TAT 0.488636 0.7375
86 ANP 0.488636 0.792208
87 SAM 0.488636 0.769231
88 ACQ 0.488636 0.746835
89 GAP 0.488636 0.792208
90 ADQ 0.483871 0.746835
91 HQG 0.483516 0.75641
92 5AL 0.483146 0.75641
93 V2G 0.483146 0.753086
94 AAT 0.483146 0.789474
95 8LE 0.483146 0.728395
96 NEC 0.481481 0.788732
97 KY2 0.478261 0.792208
98 ANP MG 0.477778 0.826667
99 A5A 0.477778 0.697674
100 ALF ADP 0.477778 0.75
101 7D5 0.474359 0.708861
102 GEK 0.473118 0.8
103 QXP 0.473118 0.717647
104 8QN 0.473118 0.75641
105 3AD 0.472973 0.826087
106 SMM 0.472527 0.740741
107 V47 0.472527 0.802817
108 SSA 0.472527 0.693182
109 8LH 0.472527 0.7375
110 S7M 0.472527 0.769231
111 SRP 0.472527 0.759494
112 6YZ 0.472527 0.746835
113 A3S 0.470588 0.830986
114 NWQ 0.468354 0.757143
115 2AM 0.468354 0.74026
116 PAJ 0.468085 0.702381
117 KYB 0.468085 0.792208
118 52H 0.467391 0.674157
119 VMS 0.467391 0.681818
120 54H 0.467391 0.681818
121 A3P 0.464286 0.763158
122 N5O 0.463415 0.805556
123 62X 0.463158 0.740741
124 K2H 0.463158 0.797297
125 8X1 0.462366 0.688889
126 TSB 0.462366 0.689655
127 MAP 0.462366 0.772152
128 8LQ 0.462366 0.7375
129 DAL AMP 0.462366 0.779221
130 53H 0.462366 0.674157
131 A22 0.462366 0.75641
132 QA7 0.462366 0.728395
133 5CA 0.462366 0.693182
134 KL2 0.461538 0.714286
135 A3T 0.45977 0.816901
136 KB1 0.459184 0.779221
137 K15 0.458333 0.759494
138 CC5 0.458333 0.838235
139 ADP BMA 0.458333 0.769231
140 QXG 0.458333 0.709302
141 9ZA 0.457447 0.740741
142 5SV 0.457447 0.710843
143 OOB 0.457447 0.75641
144 25A 0.457447 0.766234
145 9ZD 0.457447 0.740741
146 OZV 0.457447 0.766234
147 S8M 0.457447 0.875
148 QQY 0.45679 0.696203
149 B5V 0.453608 0.7375
150 K2K 0.453608 0.8
151 R2V 0.453608 0.717647
152 GSU 0.453608 0.693182
153 KY8 0.453608 0.789474
154 3D1 0.453333 0.791667
155 3L1 0.453333 0.791667
156 4AD 0.452632 0.772152
157 A3R 0.452632 0.7625
158 NSS 0.452632 0.712644
159 0UM 0.452632 0.779221
160 LSS 0.452632 0.677778
161 DSZ 0.452632 0.693182
162 AMO 0.452632 0.759494
163 A1R 0.452632 0.7625
164 7D3 0.452381 0.691358
165 N5A 0.452381 0.802817
166 OVE 0.451219 0.7125
167 PAP 0.449438 0.753247
168 9K8 0.44898 0.634409
169 ME8 0.44898 0.705882
170 BIS 0.44898 0.719512
171 DLL 0.447917 0.75641
172 AHX 0.447917 0.753086
173 NVA LMS 0.447917 0.688889
174 00A 0.447917 0.719512
175 JNT 0.447917 0.746835
176 QQX 0.444444 0.6875
177 KY5 0.444444 0.810811
178 LEU LMS 0.443299 0.724138
179 9X8 0.443299 0.728395
180 A6D 0.443299 0.828947
181 OAD 0.443299 0.746835
182 3UK 0.443299 0.746835
183 5F1 0.441558 0.774648
184 ACK 0.439024 0.733333
185 SP1 0.439024 0.721519
186 RP1 0.439024 0.721519
187 LAD 0.438776 0.743902
188 WAQ 0.438776 0.719512
189 KAA 0.438776 0.688889
190 PR8 0.438776 0.73494
191 P5A 0.438776 0.681319
192 7C5 0.436893 0.766234
193 B5M 0.435644 0.728395
194 PPS 0.434783 0.674419
195 PTJ 0.434343 0.710843
196 NB8 0.434343 0.753086
197 JB6 0.434343 0.719512
198 TXA 0.434343 0.7375
199 SXZ 0.434343 0.746835
200 FYA 0.434343 0.779221
201 3OD 0.434343 0.746835
202 1ZZ 0.434343 0.686047
203 AFH 0.432692 0.702381
204 KYE 0.431373 0.772152
205 CMP 0.430233 0.77027
206 2BA 0.430233 0.76
207 A2P 0.430233 0.75
208 25L 0.43 0.75641
209 MYR AMP 0.43 0.705882
210 2FA 0.428571 0.783784
211 KH3 0.428571 0.75
212 26A 0.428571 0.756757
213 4UV 0.427184 0.728395
214 NOC 0.426667 0.782609
215 9SN 0.425743 0.710843
216 K38 0.425743 0.797297
217 HZ2 0.424528 0.769231
218 V3L 0.423913 0.766234
219 2A5 0.422222 0.703704
220 ATP A A A 0.421569 0.8
221 K3K 0.421569 0.773333
222 ATP A 0.421569 0.8
223 KMQ 0.421569 0.7375
224 FA5 0.421569 0.759494
225 8PZ 0.421569 0.693182
226 B5Y 0.421569 0.728395
227 ARG AMP 0.419048 0.759036
228 4UU 0.419048 0.728395
229 AR6 AR6 0.419048 0.789474
230 ATR 0.417582 0.74026
231 XAH 0.417476 0.746988
232 K2W 0.417476 0.779221
233 B1U 0.417476 0.692308
234 YSA 0.417476 0.693182
235 K3H 0.417476 0.766234
236 D3Y 0.416667 0.808219
237 7D4 0.41573 0.691358
238 MTP 0.415584 0.723684
239 KXW 0.415094 0.789474
240 AMP DBH 0.413462 0.769231
241 K3E 0.413462 0.786667
242 AHZ 0.411215 0.705882
243 2VA 0.411111 0.794521
244 6MD 0.410256 0.802817
245 1DA 0.410256 0.84058
246 G3A 0.409524 0.731707
247 L3W 0.409091 0.7375
248 NX8 0.408602 0.776316
249 48N 0.407407 0.731707
250 U4Y 0.407407 0.776316
251 OZP 0.407407 0.789474
252 NWZ 0.406593 0.763158
253 G5P 0.40566 0.731707
254 GA7 0.40566 0.7375
255 7MD 0.40566 0.746988
256 ERJ 0.404762 0.774648
257 DND 0.40367 0.759494
258 6V0 0.40367 0.731707
259 HY8 0.40367 0.769231
260 NVA 2AD 0.402174 0.8
261 4YB 0.401869 0.677778
262 DQV 0.401869 0.75641
263 GTA 0.401869 0.72619
264 TAD 0.401869 0.702381
265 649 0.4 0.663043
266 101 0.4 0.730769
267 N37 0.4 0.773333
Similar Ligands (3D)
Ligand no: 1; Ligand: ZAS; Similar ligands found: 122
No: Ligand Similarity coefficient
1 IMP 0.9545
2 MTH 0.9506
3 MTM 0.9455
4 FMP 0.9417
5 5GP 0.9407
6 ARJ 0.9398
7 XMP 0.9394
8 DBM 0.9357
9 FMC 0.9351
10 5FD 0.9330
11 AD3 0.9322
12 NOS 0.9315
13 IMU 0.9278
14 MZP 0.9274
15 6MA 0.9269
16 AMZ 0.9267
17 GMP 0.9264
18 G 0.9253
19 D5M 0.9251
20 UA2 0.9250
21 IRP 0.9239
22 8BR 0.9238
23 TAL 0.9230
24 AFX 0.9225
25 MCF 0.9224
26 DGP 0.9220
27 DA 0.9205
28 8OP 0.9205
29 IMH 0.9190
30 PRH 0.9187
31 DI 0.9185
32 TBN 0.9178
33 HPR 0.9171
34 6MZ 0.9163
35 DG 0.9159
36 AS 0.9141
37 5ID 0.9129
38 GNG 0.9124
39 TMP 0.9112
40 5NB 0.9092
41 UP6 0.9091
42 EKH 0.9089
43 C2R 0.9073
44 C 0.9067
45 93A 0.9065
46 RVP 0.9063
47 RFZ 0.9054
48 FMB 0.9054
49 EO7 0.9040
50 CFE 0.9036
51 6CG 0.9036
52 UMP 0.9035
53 PUR 0.9030
54 FTU 0.9030
55 71V 0.9005
56 TKW 0.9003
57 RPP 0.9002
58 AZZ 0.8980
59 5FU 0.8970
60 6OG 0.8967
61 8OG 0.8967
62 NIA 0.8966
63 9L3 0.8964
64 3Q0 0.8949
65 MDR 0.8945
66 C5P 0.8940
67 PFU 0.8939
68 G7M 0.8933
69 JLN 0.8931
70 U4S 0.8922
71 2GE 0.8921
72 URI 0.8913
73 MG7 0.8912
74 CL9 0.8911
75 8GM 0.8910
76 NMN 0.8897
77 8OX 0.8888
78 HDU 0.8886
79 5UD 0.8883
80 MZR 0.8875
81 CTN 0.8860
82 NCN 0.8857
83 UM3 0.8830
84 DCF 0.8829
85 8HG 0.8828
86 3BH 0.8827
87 7CI 0.8824
88 HO4 0.8817
89 FDM 0.8817
90 T7O 0.8815
91 VCE 0.8801
92 581 0.8795
93 FNU 0.8788
94 JSX 0.8769
95 5I5 0.8763
96 FN5 0.8751
97 5BX 0.8728
98 VBC 0.8728
99 CH 0.8715
100 6U5 0.8713
101 Q2S 0.8710
102 RVC 0.8697
103 T3P 0.8685
104 TO1 0.8682
105 S1D 0.8667
106 CQU 0.8655
107 6FX 0.8649
108 BRY 0.8632
109 QNI 0.8629
110 7VF 0.8623
111 15Q 0.8620
112 KMG 0.8612
113 NQ7 0.8611
114 LIT 0.8611
115 U4J 0.8611
116 BMC 0.8609
117 43J 0.8583
118 AV4 0.8570
119 SU1 0.8561
120 XYP AHR 0.8548
121 MMA XYP 0.8546
122 56N 0.8527
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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