Receptor
PDB id Resolution Class Description Source Keywords
4DY6 2.2 Å EC: 2.7.1.23 CRYSTAL STRUCTURE OF NAD KINASE 1 FROM LISTERIA MONOCYTOGENE COMPLEX WITH 2'-PHOSPHATE BIS(ADENOSINE)-5'-DIPHOSPHATE LISTERIA MONOCYTOGENES LMNADK1 NAD ANALOG INORGANIC POLYPHOSPHATES TRANSFERASE
Ref.: NAD KINASES USE SUBSTRATE-ASSISTED CATALYSIS FOR SP RECOGNITION OF NAD. J.BIOL.CHEM. V. 282 33925 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A22 A:301;
Valid;
none;
submit data
756.407 C20 H27 N10 O16 P3 c1nc(...
CIT A:302;
Invalid;
none;
submit data
192.124 C6 H8 O7 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: A22; Similar ligands found: 467
No: Ligand ECFP6 Tc MDL keys Tc
1 A22 1 1
2 A2R 0.821429 0.972222
3 ATR 0.814815 0.957747
4 25L 0.808989 1
5 A2D 0.805195 0.985915
6 25A 0.802326 0.985915
7 A2P 0.7625 0.943662
8 BA3 0.7625 0.985915
9 NA7 0.755556 0.945946
10 B4P 0.753086 0.985915
11 AP5 0.753086 0.985915
12 ADP 0.753086 0.985915
13 AGS 0.75 0.933333
14 HEJ 0.746988 0.985915
15 ATP 0.746988 0.985915
16 AN2 0.743902 0.972222
17 HQG 0.738636 0.972222
18 APR 0.738095 0.958333
19 AR6 0.738095 0.958333
20 5FA 0.738095 0.985915
21 AQP 0.738095 0.985915
22 AT4 0.722892 0.945946
23 M33 0.714286 0.945205
24 AD9 0.709302 0.958904
25 ACP 0.705882 0.958904
26 AMP 0.7 0.957747
27 A 0.7 0.957747
28 ADQ 0.695652 0.958904
29 ACQ 0.693182 0.958904
30 OAD 0.680851 0.932432
31 9X8 0.680851 0.907895
32 2AM 0.675 0.930556
33 CA0 0.674419 0.932432
34 ADX 0.674419 0.8625
35 ANP 0.674157 0.958904
36 6YZ 0.67033 0.958904
37 50T 0.666667 0.945205
38 KG4 0.666667 0.932432
39 NJP 0.663551 0.959459
40 KMQ 0.663265 0.92
41 A1R 0.659574 0.896104
42 A3R 0.659574 0.896104
43 ATF 0.659341 0.945946
44 PRX 0.659091 0.881579
45 ABM 0.654762 0.905405
46 45A 0.654762 0.905405
47 JNT 0.652632 0.932432
48 AMP MG 0.650602 0.916667
49 SRA 0.650602 0.906667
50 3OD 0.649485 0.932432
51 BIS 0.649485 0.921053
52 ODP 0.648148 0.922078
53 NPW 0.64486 0.898734
54 NDP 0.64486 0.934211
55 APC 0.640449 0.945946
56 A12 0.639535 0.945946
57 AP2 0.639535 0.945946
58 NZQ 0.638889 0.922078
59 TXP 0.638889 0.934211
60 TAT 0.637363 0.945946
61 T99 0.637363 0.945946
62 5AL 0.630435 0.918919
63 8LE 0.630435 0.883117
64 ADP MG 0.625 0.930556
65 ADP BEF 0.625 0.930556
66 00A 0.618557 0.896104
67 AU1 0.617977 0.958904
68 8LH 0.617021 0.894737
69 SRP 0.617021 0.894737
70 PAP 0.615385 0.971831
71 5SV 0.614583 0.8375
72 XNP 0.612613 0.886076
73 4AD 0.608247 0.907895
74 OMR 0.607477 0.841463
75 QA7 0.604167 0.883117
76 8LQ 0.604167 0.894737
77 NAX 0.598131 0.886076
78 NAI 0.598131 0.921053
79 OZV 0.597938 0.958333
80 8QN 0.597938 0.918919
81 OOB 0.597938 0.945205
82 ATP MG 0.597826 0.930556
83 RBY 0.597826 0.92
84 ADV 0.597826 0.92
85 APC MG 0.597826 0.905405
86 ADP PO3 0.597826 0.930556
87 AMO 0.591837 0.92
88 PAJ 0.591837 0.873418
89 BEF ADP 0.591398 0.905405
90 AFH 0.590476 0.897436
91 48N 0.588785 0.884615
92 AP0 0.587156 0.909091
93 AHX 0.585859 0.884615
94 DLL 0.585859 0.945205
95 DQV 0.584906 0.972222
96 A3P 0.58427 0.957747
97 1ZZ 0.584158 0.829268
98 PTJ 0.584158 0.884615
99 FYA 0.584158 0.918919
100 TXD 0.583333 0.921053
101 6V0 0.583333 0.909091
102 LMS 0.581395 0.817073
103 G3A 0.580952 0.934211
104 ADP BMA 0.58 0.932432
105 3UK 0.58 0.932432
106 DG1 0.579832 0.934211
107 1DG 0.579832 0.934211
108 V2G 0.578947 0.884615
109 TXE 0.577982 0.921053
110 AR6 AR6 0.575472 0.931507
111 G5P 0.575472 0.934211
112 OVE 0.574713 0.893333
113 PR8 0.574257 0.839506
114 WAQ 0.574257 0.871795
115 LAD 0.574257 0.85
116 B5V 0.574257 0.92
117 ANP MG 0.572917 0.918919
118 ALF ADP 0.572917 0.858974
119 VO4 ADP 0.572917 0.932432
120 9SN 0.572816 0.884615
121 UPA 0.572727 0.921053
122 SON 0.571429 0.92
123 NAP 0.571429 0.958904
124 MAP 0.571429 0.933333
125 GTA 0.570093 0.898734
126 2A5 0.569892 0.906667
127 3AM 0.569767 0.916667
128 ADN 0.56962 0.833333
129 RAB 0.56962 0.833333
130 XYA 0.56962 0.833333
131 UP5 0.568807 0.933333
132 DND 0.568807 0.945946
133 TXA 0.568627 0.92
134 NB8 0.568627 0.884615
135 ME8 0.568627 0.829268
136 V3L 0.568421 0.958333
137 GAP 0.568421 0.881579
138 TAP 0.566667 0.921053
139 ITT 0.565217 0.930556
140 PO4 PO4 A A A A PO4 0.564356 0.916667
141 PPS 0.5625 0.8625
142 7L1 0.561983 0.786517
143 NA0 0.561983 0.945946
144 L3W 0.558559 0.92
145 139 0.557522 0.886076
146 ADJ 0.557522 0.864198
147 DAL AMP 0.555556 0.893333
148 FA5 0.552381 0.92
149 B5M 0.552381 0.907895
150 B5Y 0.552381 0.907895
151 9ZD 0.55 0.896104
152 9ZA 0.55 0.896104
153 ENP 0.54902 0.906667
154 7D4 0.548387 0.893333
155 F2R 0.547826 0.853659
156 XAH 0.54717 0.829268
157 80F 0.547009 0.853659
158 4TC 0.544643 0.909091
159 5AS 0.543478 0.770115
160 COD 0.543103 0.802326
161 0WD 0.543103 0.934211
162 4UV 0.542056 0.907895
163 A4P 0.539823 0.855422
164 CNA 0.53913 0.945946
165 7D3 0.538462 0.893333
166 ATP A 0.537736 0.944444
167 ATP A A A 0.537736 0.944444
168 LAQ 0.536364 0.829268
169 AOC 0.533333 0.810811
170 GA7 0.53211 0.92
171 4UU 0.53211 0.907895
172 T5A 0.530435 0.853659
173 CO7 0.527132 0.795455
174 4UW 0.526786 0.873418
175 HFD 0.525773 0.933333
176 JSQ 0.525773 0.933333
177 JB6 0.52381 0.896104
178 TYM 0.522124 0.92
179 MYR AMP 0.518868 0.807229
180 5N5 0.518072 0.808219
181 YLP 0.517857 0.809524
182 EAD 0.512 0.886076
183 A4D 0.511905 0.808219
184 5CD 0.511905 0.794521
185 EP4 0.511628 0.74359
186 7D5 0.511364 0.866667
187 G5A 0.510204 0.770115
188 ARG AMP 0.504505 0.819277
189 YLB 0.504348 0.809524
190 YLC 0.504348 0.829268
191 BTX 0.504202 0.831325
192 NMN AMP PO4 0.504202 0.883117
193 NAD 0.504202 0.945205
194 6AD 0.5 0.897436
195 62F 0.5 0.875
196 P1H 0.496124 0.864198
197 A3D 0.495868 0.932432
198 IOT 0.495726 0.821429
199 ALF ADP 3PG 0.495652 0.82716
200 TSB 0.495146 0.809524
201 A5A 0.49505 0.797619
202 AV2 0.49505 0.905405
203 H1Q 0.494845 0.891892
204 YLA 0.491525 0.809524
205 7MD 0.491071 0.851852
206 AVV 0.490385 0.884615
207 SSA 0.490196 0.790698
208 3AT 0.49 0.958333
209 6RE 0.48913 0.75
210 3DH 0.488889 0.763158
211 M2T 0.488636 0.725
212 DTA 0.488636 0.8
213 BT5 0.487603 0.821429
214 AYB 0.487395 0.8
215 TAD 0.486726 0.873418
216 AMP DBH 0.486486 0.906667
217 NSS 0.485714 0.790698
218 VMS 0.485437 0.77907
219 52H 0.485437 0.770115
220 54H 0.485437 0.77907
221 NO7 0.485437 0.92
222 38V 0.484127 0.898734
223 MTA 0.483146 0.763158
224 AHZ 0.482456 0.807229
225 NVA LMS 0.481132 0.744444
226 53H 0.480769 0.770115
227 8X1 0.480769 0.744444
228 5CA 0.480769 0.790698
229 NAE 0.48 0.907895
230 N01 0.479675 0.918919
231 CUU 0.479592 0.958333
232 5X8 0.479592 0.753247
233 IMO 0.478723 0.916667
234 LPA AMP 0.478261 0.807229
235 NAQ 0.47619 0.884615
236 ETB 0.475806 0.823529
237 DCA 0.475806 0.813953
238 DTP 0.475248 0.893333
239 6MZ 0.473684 0.917808
240 ZID 0.472441 0.932432
241 P5A 0.472222 0.736264
242 LSS 0.471698 0.752809
243 DSZ 0.471698 0.790698
244 9BG 0.471074 0.909091
245 AF3 ADP 3PG 0.470085 0.82716
246 0T1 0.468254 0.813953
247 COA 0.468254 0.813953
248 D4F 0.468254 0.851852
249 NAJ PZO 0.467742 0.860759
250 ARU 0.46729 0.85
251 6FA 0.466667 0.853659
252 FB0 0.466165 0.795455
253 NAD IBO 0.466102 0.931507
254 NAD TDB 0.466102 0.931507
255 7MC 0.466102 0.831325
256 DAT 0.464646 0.893333
257 LQJ 0.464286 0.931507
258 B1U 0.464286 0.747253
259 DZD 0.463415 0.897436
260 A3N 0.463158 0.776316
261 J7C 0.463158 0.759494
262 LEU LMS 0.462963 0.722222
263 ZAS 0.462366 0.75641
264 APU 0.462185 0.907895
265 NDE 0.462121 0.945946
266 M24 0.460317 0.8625
267 PUA 0.460317 0.897436
268 YLY 0.460317 0.8
269 7DT 0.46 0.971831
270 FAD 0.459854 0.864198
271 SFD 0.459854 0.744681
272 FAS 0.459854 0.864198
273 FDA 0.459259 0.845238
274 7DD 0.459184 0.971831
275 GSU 0.458716 0.770115
276 KAA 0.458716 0.744444
277 S4M 0.458333 0.659091
278 COS 0.457364 0.795455
279 AMX 0.457364 0.823529
280 CAO 0.457364 0.786517
281 30N 0.457364 0.744681
282 K3K 0.455357 0.815789
283 NDP DTT 0.455224 0.831325
284 9K8 0.454545 0.725275
285 SCO 0.453846 0.813953
286 CMX 0.453846 0.813953
287 MAO 0.453608 0.75
288 NDO 0.453125 0.932432
289 NAJ PYZ 0.453125 0.819277
290 DSH 0.452632 0.716049
291 YSA 0.451327 0.790698
292 CA6 0.451128 0.721649
293 O02 0.45098 0.909091
294 APX 0.45045 0.896104
295 ACO 0.450382 0.786517
296 FCX 0.450382 0.786517
297 FAM 0.450382 0.795455
298 SFG 0.45 0.74026
299 N0B 0.449612 0.831325
300 9JJ 0.448276 0.875
301 HAX 0.44697 0.795455
302 DDS 0.446602 0.866667
303 J4G 0.445455 0.907895
304 NDC 0.444444 0.884615
305 2MC 0.444444 0.76087
306 FAY 0.443662 0.875
307 FYN 0.443609 0.813953
308 3KK 0.443609 0.795455
309 4TA 0.443548 0.819277
310 AMP NAD 0.443548 0.918919
311 GJV 0.443299 0.740741
312 NWW 0.443182 0.75
313 RGT 0.442478 0.945946
314 8PZ 0.442478 0.811765
315 IVC 0.441176 0.804598
316 SA8 0.441176 0.698795
317 RFL 0.440559 0.833333
318 COK 0.440298 0.795455
319 OXK 0.440298 0.795455
320 SOP 0.440298 0.795455
321 KGP 0.440298 0.721649
322 YZS 0.440298 0.721649
323 MCD 0.440298 0.795455
324 PGS 0.44 0.871795
325 71V 0.438776 0.896104
326 2SA 0.438095 0.92
327 A3G 0.4375 0.789474
328 CMC 0.437037 0.795455
329 1VU 0.437037 0.786517
330 NMX 0.437037 0.752688
331 CO6 0.437037 0.795455
332 SAI 0.436893 0.725
333 6C6 0.436893 0.87013
334 SAH 0.436893 0.734177
335 FNK 0.43662 0.816092
336 4YB 0.435897 0.772727
337 5AD 0.435294 0.736111
338 GEK 0.435185 0.728395
339 S7M 0.433962 0.682353
340 SCD 0.433824 0.813953
341 CAJ 0.433824 0.795455
342 WSA 0.433333 0.8
343 6IA 0.432692 0.82716
344 Y3J 0.431818 0.716216
345 KGA 0.431655 0.736842
346 CA8 0.431655 0.739583
347 BCO 0.430657 0.795455
348 KGJ 0.430657 0.744681
349 1HE 0.430657 0.777778
350 MLC 0.430657 0.795455
351 3HC 0.430657 0.804598
352 A1S 0.430657 0.795455
353 7D7 0.430233 0.733333
354 A7D 0.43 0.766234
355 AAT 0.428571 0.698795
356 EEM 0.428571 0.682353
357 SO5 0.427536 0.714286
358 LCV 0.427536 0.714286
359 CAA 0.427536 0.804598
360 MCA 0.427536 0.786517
361 YE1 0.427536 0.825581
362 COO 0.427536 0.795455
363 N6P 0.427273 0.929577
364 NVA 2AD 0.427184 0.75
365 A5D 0.427184 0.8
366 101 0.427083 0.866667
367 GGZ 0.425926 0.814815
368 MHZ 0.425743 0.689655
369 128 0.425 0.788235
370 YXR 0.42446 0.721649
371 MC4 0.42446 0.752688
372 SCA 0.42446 0.795455
373 YXS 0.42446 0.721649
374 2CP 0.42446 0.786517
375 DA 0.42268 0.866667
376 NEC 0.42268 0.736842
377 D5M 0.42268 0.866667
378 K3E 0.422414 0.805195
379 KFV 0.421429 0.729167
380 HGG 0.421429 0.795455
381 1GZ 0.421429 0.786517
382 2KQ 0.421429 0.777778
383 COF 0.421429 0.777778
384 3CP 0.421429 0.795455
385 BYC 0.421429 0.816092
386 COW 0.421429 0.806818
387 IRC 0.421429 0.804598
388 V47 0.420561 0.797297
389 SMM 0.420561 0.678161
390 CO8 0.41958 0.777778
391 1CZ 0.41958 0.786517
392 S0N 0.41958 0.816092
393 SAM 0.419048 0.682353
394 7C5 0.418803 0.831169
395 BCA 0.41844 0.806818
396 FAQ 0.41844 0.816092
397 4CA 0.41844 0.806818
398 AAM 0.418367 0.957747
399 NHM 0.417808 0.777778
400 NHW 0.417808 0.777778
401 UOQ 0.417808 0.777778
402 5F9 0.416667 0.777778
403 ST9 0.416667 0.777778
404 UCC 0.416667 0.777778
405 MFK 0.416667 0.777778
406 MYA 0.416667 0.777778
407 DCC 0.416667 0.777778
408 KOY 0.416667 0.815789
409 GPG 0.415929 0.922078
410 A3S 0.415842 0.8
411 HXC 0.415493 0.777778
412 GRA 0.415493 0.795455
413 AMZ 0.414894 0.90411
414 C2R 0.414894 0.891892
415 K2W 0.413793 0.753086
416 GDC 0.413793 0.897436
417 GKE 0.413793 0.897436
418 0ET 0.413793 0.777778
419 GDD 0.413793 0.897436
420 Z5A 0.413534 0.790698
421 P5F 0.413333 0.835294
422 GSP 0.412844 0.8625
423 TGC 0.412587 0.786517
424 K15 0.410714 0.674419
425 V1N 0.410256 0.931507
426 649 0.409836 0.755556
427 2NE 0.409722 0.797753
428 CIC 0.409722 0.795455
429 N9V 0.409722 0.786517
430 GP3 0.409524 0.934211
431 6K6 0.409091 0.917808
432 FAJ 0.409091 0.843373
433 QXP 0.409091 0.797619
434 K38 0.408696 0.792208
435 12D 0.408333 0.797619
436 HDC 0.408163 0.777778
437 F2N 0.407895 0.825581
438 2VA 0.407767 0.789474
439 A3T 0.407767 0.810811
440 GTP 0.407407 0.907895
441 4CO 0.406897 0.806818
442 0FQ 0.406897 0.816092
443 AIR 0.406593 0.888889
444 8Q2 0.406504 0.784091
445 NIA 0.40625 0.8125
446 GDP 0.40566 0.907895
447 MRR 0.405405 0.777778
448 MRS 0.405405 0.777778
449 HFQ 0.405405 0.797753
450 0UM 0.405405 0.690476
451 FA9 0.405229 0.876543
452 UBG 0.40411 0.876543
453 01A 0.40411 0.78022
454 G1R 0.40367 0.896104
455 PAX 0.402985 0.841463
456 NAD BBN 0.402778 0.853659
457 YNC 0.402685 0.786517
458 J5H 0.402685 0.816092
459 DAK 0.402685 0.788889
460 GNH 0.401869 0.896104
461 62X 0.401786 0.659091
462 K3H 0.401709 0.7625
463 WCA 0.401361 0.797753
464 CS8 0.401361 0.769231
465 1CV 0.401361 0.795455
466 EO7 0.4 0.77907
467 8Z2 0.4 0.769231
Similar Ligands (3D)
Ligand no: 1; Ligand: A22; Similar ligands found: 0
No: Ligand Similarity coefficient
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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