Receptor
PDB id Resolution Class Description Source Keywords
2i2d 2.22 Å EC: 2.7.1.23 CRYSTAL STRUCTURE OF LMNADK1 LISTERIA MONOCYTOGENES CRYSTAL STRUCTURE OF LMNADK1 BOUND TO A NAD ANALOG TRANSFER
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
A2D A:273;
 Valid;
 none;
 submit data
676.427 C20 H26 N10 O13 P2 c1nc(...
CIT A:274;
 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: A2D; Similar ligands found: 538
No: Ligand ECFP6 Tc MDL keys Tc
1 A2D 1 1
2 BA3 0.938462 1
3 B4P 0.924242 1
4 AP5 0.924242 1
5 AR6 0.898551 0.971831
6 APR 0.898551 0.971831
7 ADP 0.895522 0.971831
8 ATP 0.884058 0.971831
9 HEJ 0.884058 0.971831
10 AT4 0.882353 0.932432
11 AN2 0.882353 0.958333
12 5FA 0.871429 0.971831
13 AQP 0.871429 0.971831
14 M33 0.869565 0.958333
15 AD9 0.859155 0.945205
16 AGS 0.859155 0.92
17 ACP 0.857143 0.945205
18 AMP 0.833333 0.943662
19 A 0.833333 0.943662
20 ADX 0.816901 0.873418
21 CA0 0.816901 0.945205
22 HQG 0.815789 0.958333
23 ANP 0.810811 0.945205
24 ACQ 0.810811 0.945205
25 KG4 0.805556 0.945205
26 50T 0.805556 0.931507
27 A22 0.805195 0.985915
28 45A 0.797101 0.917808
29 ABM 0.797101 0.917808
30 PRX 0.794521 0.893333
31 AMP MG 0.794118 0.929577
32 ATF 0.789474 0.932432
33 A3R 0.78481 0.907895
34 A1R 0.78481 0.907895
35 6YZ 0.779221 0.945205
36 JNT 0.775 0.945205
37 A12 0.774648 0.932432
38 AP2 0.774648 0.932432
39 SRA 0.768116 0.893333
40 OAD 0.765432 0.945205
41 9X8 0.765432 0.92
42 ADQ 0.7625 0.972222
43 ADP MG 0.753425 0.943662
44 ADP BEF 0.753425 0.943662
45 5AL 0.753247 0.931507
46 8LE 0.753247 0.894737
47 3OD 0.746988 0.945205
48 APC 0.746667 0.932432
49 AU1 0.743243 0.945205
50 T99 0.74026 0.932432
51 TAT 0.74026 0.932432
52 8LH 0.734177 0.906667
53 SRP 0.734177 0.906667
54 BIS 0.72619 0.907895
55 KMQ 0.72093 0.932432
56 4AD 0.719512 0.92
57 25L 0.717647 0.985915
58 8LQ 0.716049 0.906667
59 QA7 0.716049 0.894737
60 ADV 0.714286 0.932432
61 APC MG 0.714286 0.917808
62 ATP MG 0.714286 0.943662
63 RBY 0.714286 0.932432
64 ADP PO3 0.714286 0.943662
65 00A 0.710843 0.907895
66 25A 0.707317 0.971831
67 5SV 0.707317 0.848101
68 8QN 0.707317 0.931507
69 OZV 0.707317 0.971831
70 OOB 0.707317 0.958333
71 BEF ADP 0.705128 0.917808
72 PAJ 0.698795 0.884615
73 AMO 0.698795 0.932432
74 AHX 0.690476 0.896104
75 DLL 0.690476 0.958333
76 V2G 0.6875 0.871795
77 SON 0.684211 0.906667
78 3UK 0.682353 0.945205
79 DQV 0.681319 0.985915
80 LMS 0.680556 0.82716
81 ALF ADP 0.679012 0.87013
82 ANP MG 0.679012 0.931507
83 VO4 ADP 0.679012 0.918919
84 G3A 0.677778 0.921053
85 GAP 0.675 0.893333
86 MAP 0.674699 0.92
87 PR8 0.674419 0.85
88 LAD 0.674419 0.860759
89 WAQ 0.674419 0.883117
90 B5V 0.674419 0.932432
91 AFH 0.67033 0.909091
92 G5P 0.67033 0.921053
93 FYA 0.666667 0.931507
94 1ZZ 0.666667 0.839506
95 NB8 0.666667 0.896104
96 TXA 0.666667 0.932432
97 PTJ 0.666667 0.871795
98 ME8 0.666667 0.839506
99 48N 0.666667 0.896104
100 GTA 0.663043 0.886076
101 NAX 0.659574 0.897436
102 NAI 0.659574 0.933333
103 DND 0.659574 0.958904
104 TXD 0.659574 0.933333
105 6V0 0.659574 0.921053
106 DAL AMP 0.654762 0.905405
107 OMR 0.652632 0.851852
108 TXE 0.652632 0.933333
109 9SN 0.651685 0.896104
110 ADN 0.651515 0.84507
111 XYA 0.651515 0.84507
112 RAB 0.651515 0.84507
113 9ZA 0.647059 0.883117
114 9ZD 0.647059 0.883117
115 L3W 0.645833 0.932432
116 AP0 0.645833 0.921053
117 B5Y 0.644444 0.92
118 FA5 0.644444 0.932432
119 B5M 0.644444 0.92
120 A2R 0.642857 0.958333
121 UP5 0.642105 0.945946
122 AOC 0.64 0.821918
123 2A5 0.6375 0.893333
124 XAH 0.637363 0.839506
125 ITT 0.632911 0.916667
126 7D4 0.632911 0.88
127 5N5 0.632353 0.819444
128 4UV 0.630435 0.92
129 PAP 0.62963 0.957747
130 ATR 0.62963 0.943662
131 5AS 0.628205 0.77907
132 ADJ 0.626263 0.875
133 ADP BMA 0.625 0.945205
134 7D3 0.623377 0.88
135 A4D 0.623188 0.819444
136 5CD 0.623188 0.805556
137 A4P 0.622449 0.843373
138 CNA 0.62 0.958904
139 EP4 0.619718 0.753247
140 4UU 0.617021 0.92
141 GA7 0.617021 0.932432
142 F2R 0.613861 0.841463
143 4TC 0.612245 0.921053
144 T5A 0.61 0.864198
145 139 0.61 0.897436
146 COD 0.607843 0.811765
147 LAQ 0.604167 0.839506
148 JSQ 0.60241 0.92
149 HFD 0.60241 0.92
150 YLP 0.597938 0.819277
151 80F 0.596154 0.864198
152 A3P 0.594937 0.943662
153 7D5 0.594595 0.853333
154 JB6 0.593407 0.907895
155 4UW 0.591837 0.884615
156 ATP A 0.591398 0.957747
157 ATP A A A 0.591398 0.957747
158 DTA 0.589041 0.810811
159 M2T 0.589041 0.734177
160 NA7 0.588889 0.932432
161 MYR AMP 0.586957 0.817073
162 3DH 0.586667 0.773333
163 TYM 0.585859 0.932432
164 H1Q 0.585366 0.90411
165 G5A 0.583333 0.77907
166 MTA 0.581081 0.773333
167 YLC 0.58 0.839506
168 UPA 0.58 0.933333
169 YLB 0.58 0.819277
170 3AM 0.578947 0.902778
171 NAD 0.576923 0.958333
172 A2P 0.575 0.929577
173 AVV 0.573034 0.896104
174 6AD 0.569767 0.884615
175 PPS 0.569767 0.85
176 IOT 0.568627 0.809524
177 ARG AMP 0.56701 0.807229
178 AR6 AR6 0.56701 0.944444
179 A3D 0.566038 0.945205
180 6RE 0.564103 0.7375
181 A5A 0.563218 0.807229
182 YLA 0.563107 0.819277
183 AMP DBH 0.5625 0.918919
184 BTX 0.561905 0.819277
185 TSB 0.561798 0.819277
186 TAD 0.561224 0.884615
187 3AT 0.55814 0.944444
188 AYB 0.557692 0.809524
189 SSA 0.556818 0.8
190 BT5 0.556604 0.809524
191 AHZ 0.555556 0.817073
192 EAD 0.553571 0.897436
193 ZAS 0.551282 0.766234
194 7MD 0.55102 0.8625
195 NO7 0.550562 0.906667
196 54H 0.550562 0.788235
197 52H 0.550562 0.77907
198 VMS 0.550562 0.788235
199 IMO 0.55 0.902778
200 A3N 0.55 0.786667
201 J7C 0.55 0.746835
202 NSS 0.549451 0.8
203 CUU 0.547619 0.944444
204 NAE 0.545455 0.92
205 AV2 0.545455 0.891892
206 2AM 0.545455 0.916667
207 8X1 0.544444 0.752809
208 53H 0.544444 0.77907
209 5CA 0.544444 0.8
210 ARU 0.543478 0.8375
211 NVA LMS 0.543478 0.752809
212 S4M 0.54321 0.666667
213 6MZ 0.54321 0.90411
214 NAQ 0.540541 0.896104
215 V3L 0.54023 0.944444
216 DTP 0.54023 0.88
217 ALF ADP 3PG 0.539216 0.8375
218 AF3 ADP 3PG 0.539216 0.8375
219 LEU LMS 0.537634 0.730337
220 DSH 0.5375 0.725
221 MAO 0.536585 0.759036
222 ZID 0.535714 0.945205
223 LPA AMP 0.534653 0.817073
224 P1H 0.534483 0.875
225 NWW 0.534247 0.760563
226 NAD IBO 0.533981 0.944444
227 NAD TDB 0.533981 0.944444
228 LSS 0.532609 0.761364
229 DSZ 0.532609 0.8
230 P5A 0.531915 0.744444
231 5X8 0.529412 0.763158
232 DAT 0.529412 0.88
233 O02 0.528736 0.896104
234 5AD 0.528571 0.746479
235 DZD 0.527778 0.909091
236 9K8 0.526316 0.733333
237 FB0 0.525424 0.784091
238 OVE 0.525 0.88
239 GJV 0.52439 0.728395
240 NJP 0.523364 0.945946
241 YLY 0.522523 0.809524
242 M24 0.522523 0.873418
243 7MC 0.519231 0.841463
244 0WD 0.518519 0.921053
245 NAJ PZO 0.518182 0.871795
246 D4F 0.517857 0.8625
247 FDA 0.516667 0.833333
248 KAA 0.515789 0.752809
249 GSU 0.515789 0.77907
250 6FA 0.512397 0.864198
251 SFG 0.511628 0.75
252 ODP 0.509259 0.909091
253 38V 0.508772 0.886076
254 N0B 0.508772 0.841463
255 NDE 0.508475 0.932432
256 A7D 0.505882 0.776316
257 7DD 0.505882 0.957747
258 7DT 0.505747 0.957747
259 DDS 0.505618 0.853333
260 YSA 0.50505 0.8
261 NPW 0.504673 0.886076
262 NDP 0.504673 0.921053
263 AMP NAD 0.504587 0.931507
264 4TA 0.504587 0.829268
265 FAS 0.504065 0.875
266 SFD 0.504065 0.752688
267 FAD 0.504065 0.875
268 MHZ 0.5 0.697674
269 A3G 0.5 0.8
270 7D7 0.5 0.743243
271 NEC 0.5 0.746667
272 71V 0.5 0.883117
273 SA8 0.5 0.707317
274 NZQ 0.5 0.909091
275 NAJ PYZ 0.5 0.829268
276 A5D 0.5 0.810811
277 NDC 0.5 0.896104
278 TXP 0.5 0.921053
279 Y3J 0.5 0.726027
280 8PZ 0.494949 0.821429
281 K3K 0.494949 0.826667
282 RGT 0.494949 0.932432
283 GGZ 0.494624 0.825
284 6C6 0.494382 0.857143
285 SAH 0.494382 0.74359
286 SAI 0.494382 0.734177
287 B1U 0.49 0.755556
288 LQJ 0.49 0.944444
289 PO4 PO4 A A A A PO4 0.489583 0.929577
290 SMM 0.48913 0.686047
291 SAM 0.488889 0.690476
292 6IA 0.488889 0.814815
293 62F 0.488189 0.886076
294 FNK 0.488189 0.804598
295 K3E 0.485149 0.815789
296 J4G 0.484536 0.894737
297 FAY 0.484375 0.886076
298 EEM 0.483516 0.690476
299 AAT 0.483516 0.707317
300 PGS 0.482759 0.858974
301 D5M 0.481928 0.853333
302 DA 0.481928 0.853333
303 RFL 0.48062 0.843373
304 7C5 0.480392 0.818182
305 2SA 0.478261 0.906667
306 GP3 0.477778 0.921053
307 XNP 0.477477 0.873418
308 AAM 0.47619 0.943662
309 KOY 0.47619 0.826667
310 C2R 0.475 0.878378
311 AMZ 0.475 0.890411
312 ETB 0.473684 0.811765
313 QXP 0.473684 0.785714
314 GEK 0.473684 0.7375
315 DCA 0.473684 0.802326
316 S7M 0.473118 0.690476
317 V47 0.473118 0.808219
318 128 0.471698 0.776471
319 A3S 0.471264 0.810811
320 4YB 0.471154 0.781609
321 NWQ 0.469136 0.739726
322 G1R 0.468085 0.883117
323 AIR 0.467532 0.875
324 WSA 0.46729 0.809524
325 9JJ 0.466165 0.886076
326 Z5A 0.466102 0.8
327 COA 0.465517 0.802326
328 0T1 0.465517 0.802326
329 N5O 0.464286 0.763158
330 N6P 0.463918 0.915493
331 NIA 0.463415 0.8
332 A3T 0.460674 0.821918
333 P5F 0.459259 0.823529
334 QXG 0.459184 0.776471
335 A6D 0.459184 0.743902
336 6K6 0.458333 0.90411
337 GTP 0.457447 0.894737
338 PUA 0.456897 0.884615
339 GDP 0.456522 0.894737
340 V1N 0.456311 0.944444
341 3AD 0.454545 0.805556
342 R2V 0.454545 0.785714
343 COS 0.453782 0.784091
344 AMX 0.453782 0.811765
345 DG1 0.453782 0.921053
346 1DG 0.453782 0.921053
347 CAO 0.453782 0.775281
348 30N 0.453782 0.734043
349 649 0.453704 0.764045
350 0UM 0.453608 0.698795
351 N5A 0.453488 0.736842
352 12D 0.45283 0.785714
353 GCP 0.452632 0.871795
354 F2N 0.452555 0.813953
355 101 0.452381 0.853333
356 GNH 0.451613 0.883117
357 NVA 2AD 0.450549 0.759494
358 CMX 0.45 0.802326
359 O05 0.45 0.843373
360 SCO 0.45 0.802326
361 8Q2 0.449541 0.793103
362 FA9 0.449275 0.864198
363 62X 0.44898 0.666667
364 K2H 0.44898 0.779221
365 GSP 0.447917 0.85
366 KY2 0.447917 0.710843
367 7RP 0.447059 0.901408
368 HDV 0.446809 0.868421
369 K2W 0.446602 0.7625
370 FAM 0.446281 0.784091
371 ACO 0.446281 0.775281
372 FCX 0.446281 0.775281
373 APU 0.445455 0.894737
374 NAP 0.445378 0.945205
375 KL2 0.444444 0.813333
376 K15 0.444444 0.682353
377 S8M 0.443299 0.759494
378 FAJ 0.442857 0.853659
379 HAX 0.442623 0.784091
380 AS 0.44186 0.810127
381 7RA 0.44186 0.930556
382 TAP 0.441667 0.907895
383 K38 0.441176 0.802632
384 CZF 0.44086 0.905405
385 ACK 0.440476 0.861111
386 QQY 0.440476 0.815789
387 G2R 0.44 0.860759
388 K2K 0.44 0.759494
389 CC5 0.44 0.816901
390 2MC 0.44 0.75
391 PLP AAD 0.439655 0.752809
392 3KK 0.439024 0.784091
393 FYN 0.439024 0.802326
394 KYB 0.438776 0.710843
395 NHD 0.438596 0.931507
396 NA0 0.438017 0.932432
397 7L1 0.438017 0.775281
398 EO7 0.436782 0.788235
399 8BR 0.436782 0.881579
400 DZ4 0.43617 0.857143
401 QBQ 0.43617 0.881579
402 SXZ 0.435644 0.710843
403 K2R 0.435644 0.88
404 YZS 0.435484 0.71134
405 OXK 0.435484 0.784091
406 SOP 0.435484 0.784091
407 KGP 0.435484 0.71134
408 COK 0.435484 0.784091
409 MCD 0.435484 0.784091
410 CA6 0.435484 0.71134
411 9GM 0.43299 0.871795
412 GNP 0.43299 0.871795
413 GDD 0.432692 0.884615
414 GKE 0.432692 0.884615
415 K3H 0.432692 0.772152
416 GDC 0.432692 0.884615
417 CO6 0.432 0.784091
418 1VU 0.432 0.775281
419 NMX 0.432 0.741935
420 CMC 0.432 0.784091
421 CMP 0.431818 0.928571
422 2BA 0.431818 0.942857
423 R7I 0.431579 0.893333
424 R5I 0.431579 0.893333
425 KY5 0.431373 0.746835
426 TM1 0.431373 0.77381
427 KB1 0.431373 0.719512
428 26A 0.43038 0.763158
429 G2Q 0.43 0.860759
430 9BG 0.429825 0.896104
431 QQX 0.428571 0.805195
432 2VA 0.428571 0.8
433 SCD 0.428571 0.802326
434 CAJ 0.428571 0.784091
435 NAD BBN 0.427481 0.864198
436 KGA 0.426357 0.726316
437 NMN AMP PO4 0.426087 0.894737
438 KY8 0.425743 0.75
439 NX8 0.425532 0.7375
440 FAI 0.425287 0.890411
441 RMB 0.425287 0.847222
442 IVC 0.425197 0.793103
443 A1S 0.425197 0.784091
444 1HE 0.425197 0.766667
445 3HC 0.425197 0.793103
446 MLC 0.425197 0.784091
447 BCO 0.425197 0.784091
448 KGJ 0.425197 0.734043
449 RP1 0.423529 0.866667
450 SP1 0.423529 0.866667
451 Q34 0.423423 0.694118
452 OZP 0.422018 0.75
453 LCV 0.421875 0.704082
454 MCA 0.421875 0.775281
455 SO5 0.421875 0.704082
456 CAA 0.421875 0.793103
457 YE1 0.421875 0.813953
458 COO 0.421875 0.784091
459 NAD CJ3 0.421053 0.833333
460 ANZ 0.420561 0.8
461 IDP 0.419355 0.893333
462 KYE 0.419048 0.694118
463 Y9Z 0.419048 0.809524
464 NFD 0.418803 0.907895
465 MC4 0.418605 0.741935
466 2CP 0.418605 0.775281
467 YXR 0.418605 0.71134
468 SCA 0.418605 0.784091
469 YXS 0.418605 0.71134
470 D3Y 0.418367 0.813333
471 J7V 0.418033 0.833333
472 3D1 0.417722 0.773333
473 3L1 0.417722 0.773333
474 5GP 0.417582 0.881579
475 G 0.417582 0.881579
476 MGP 0.416667 0.860759
477 KXW 0.416667 0.728395
478 COW 0.415385 0.795455
479 BYC 0.415385 0.804598
480 CA8 0.415385 0.729167
481 COF 0.415385 0.766667
482 KFV 0.415385 0.71875
483 3CP 0.415385 0.784091
484 1GZ 0.415385 0.775281
485 HGG 0.415385 0.784091
486 2KQ 0.415385 0.766667
487 IRC 0.415385 0.793103
488 SLU 0.415254 0.790698
489 N01 0.415254 0.931507
490 VRT 0.414894 0.769231
491 SO8 0.414894 0.789474
492 Q2P 0.413793 0.694118
493 1CZ 0.413534 0.775281
494 2FA 0.4125 0.813333
495 GMV 0.412371 0.871795
496 MGO 0.412371 0.8375
497 6G0 0.412371 0.860759
498 FAQ 0.412214 0.804598
499 BCA 0.412214 0.795455
500 4CA 0.412214 0.795455
501 3NZ 0.411765 0.805195
502 CO7 0.410853 0.784091
503 GRA 0.409091 0.784091
504 HXC 0.409091 0.766667
505 P2P 0.409091 0.876712
506 JLN 0.409091 0.864865
507 CNV FAD 0.408759 0.793103
508 ZZB 0.408696 0.77381
509 NWZ 0.408602 0.725
510 5F1 0.407407 0.710526
511 1RB 0.406977 0.859155
512 103 0.406977 0.813333
513 TGC 0.406015 0.775281
514 FAD NBT 0.405797 0.75
515 ZDA 0.404255 0.84
516 GKD 0.40367 0.884615
517 KH3 0.40367 0.674419
518 CIC 0.402985 0.784091
519 CO8 0.402985 0.766667
520 S0N 0.402985 0.804598
521 2NE 0.402985 0.786517
522 N9V 0.402985 0.775281
523 RBZ 0.402299 0.824324
524 ENP 0.401961 0.893333
525 GDR 0.401869 0.884615
526 GFB 0.401869 0.884615
527 GTG 0.401869 0.886076
528 COA FLC 0.401639 0.790698
529 DCC 0.4 0.766667
530 ST9 0.4 0.766667
531 MYA 0.4 0.766667
532 MFK 0.4 0.766667
533 MTP 0.4 0.730769
534 4CO 0.4 0.795455
535 HZ2 0.4 0.753086
536 0FQ 0.4 0.804598
537 UCC 0.4 0.766667
538 5F9 0.4 0.766667
Similar Ligands (3D)
Ligand no: 1; Ligand: A2D; 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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