Receptor
PDB id Resolution Class Description Source Keywords
2YAB 1.9 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF THE AUTOINHIBITED FORM OF MOUSE DAPK2 I WITH AMP MUS MUSCULUS APOPTOSIS TRANSFERASE
Ref.: STRUCTURE OF THE DIMERIC AUTOINHIBITED CONFORMATION DAPK2, A PRO-APOPTOTIC PROTEIN KINASE. J.MOL.BIOL. V. 409 369 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMP A:1302;
B:1302;
Valid;
Valid;
none;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc(...
CA A:1304;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
SO4 A:1303;
B:1303;
B:1304;
B:1305;
B:1306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YAB 1.9 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF THE AUTOINHIBITED FORM OF MOUSE DAPK2 I WITH AMP MUS MUSCULUS APOPTOSIS TRANSFERASE
Ref.: STRUCTURE OF THE DIMERIC AUTOINHIBITED CONFORMATION DAPK2, A PRO-APOPTOTIC PROTEIN KINASE. J.MOL.BIOL. V. 409 369 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
70% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
4 1P4F - DRG C12 H11 N3 c1ccc-2c(c....
5 4TXC Kd = 0.24 uM 38G C24 H27 N5 O3 CN(C)CCN[C....
6 2YAK ic50 = 2 nM OSV C27 H31 F N4 O3 Ru S4 CC(C)Oc1cc....
7 5AUY ic50 = 1.6 uM MRI C15 H10 O7 c1cc(c(cc1....
8 3EH9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1IG1 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
10 5AUW ic50 = 8.9 uM QUE C15 H10 O7 c1cc(c(cc1....
11 5AV2 - KMP C15 H10 O6 c1cc(ccc1C....
12 5AUU ic50 = 21 uM LU2 C15 H10 O6 c1cc(c(cc1....
13 3EHA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 5AV3 - KMP C15 H10 O6 c1cc(ccc1C....
15 5AUT Kd = 6.7 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
16 5AV0 ic50 = 280 uM 47X C15 H10 O5 c1cc(c(cc1....
17 1JKK - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
18 3F5U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
19 5AV4 - GEN C15 H10 O5 c1cc(ccc1C....
20 5AUX ic50 = 10 uM KMP C15 H10 O6 c1cc(ccc1C....
21 5AUV ic50 = 31 uM AGI C15 H10 O5 c1cc(ccc1C....
22 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
23 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
24 3BHY - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
25 2J90 - IZA C18 H16 F N3 O CC(C)(C)c1....
26 5VJA - DUK C14 H12 Cl N5 O2 S C[C@H](C(=....
27 5A6N ic50 = 52 uM U7E C7 H7 N5 O2 S c1cc(cc(c1....
50% Homology Family (80)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 3PXQ Kd = 37 uM 2AN C16 H13 N O3 S c1ccc(cc1)....
2 2R3N ic50 = 70 nM SCZ C21 H19 N5 c1ccc(cc1)....
3 1H0V - UN4 C10 H12 N6 O2 c1[nH]c2c(....
4 4NJ3 Kd = 0.3 uM 2KD C27 H21 Cl N2 O6 COC(=O)[C@....
5 1JSV - U55 C10 H11 N5 O2 S c1cc(ccc1N....
6 1OIQ ic50 = 2.9 uM HDU C14 H13 N5 O Cc1c(n2ccc....
7 2W17 ic50 = 0.002 uM I19 C24 H30 F N7 O Cc1ncc(n1C....
8 2VTP ic50 = 0.003 uM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
9 1JVP ic50 = 1.6 uM LIG C15 H11 N3 c1ccc-2c(c....
10 1FVT - 106 C14 H11 Br N4 O3 S c1cc(ccc1N....
11 4KD1 - 1QK C21 H29 N6 O2 CCc1cnn2c1....
12 3LE6 ic50 = 0.035 uM 2BZ C17 H10 Cl N5 O2 Cc1c-2nc(c....
13 2VTI ic50 = 0.66 uM LZ3 C14 H12 N4 O3 S c1ccc2c(c1....
14 3LFS Ki = 2.5 uM A07 C17 H16 Cl N3 O CCCC(=O)Nc....
15 1PXI - CK1 C8 H5 Cl2 N3 S c1cnc(nc1c....
16 4LYN - 1YG C20 H23 N3 O2 S2 C[C@@H](c1....
17 1YKR ic50 = 0.56 uM 628 C20 H14 Cl2 N4 O3 S c1cc(c(c(c....
18 1PXN Ki = 0.07 uM CK6 C15 H15 N5 O S Cc1c(sc(n1....
19 2R3J ic50 = 10 nM SCJ C18 H14 Br N5 c1ccc(cc1)....
20 6Q3F - HEW C5 H5 Br N2 c1cnc(cc1B....
21 3IG7 ic50 = 9 nM EFP C18 H22 N4 O3 CC(=O)NC1C....
22 2VTS ic50 = 0.03 uM LZC C16 H23 N7 CC(C)Nc1cc....
23 1P2A ic50 = 12 nM 5BN C17 H15 F N4 O c1cc([nH]c....
24 2BHE ic50 = 1 uM BRY C16 H9 Br N2 O2 c1ccc2c(c1....
25 3UNK ic50 = 15 uM 0BY C17 H13 Cl N4 O2 c1ccc(c(c1....
26 2VTQ ic50 = 0.14 uM LZA C16 H17 F2 N5 O2 c1cc(c(c(c....
27 2C68 ic50 = 1.8 uM CT6 C18 H15 Br N5 c1cc(cc(c1....
28 3TIZ - 3TI C17 H13 N O2 c1ccc2c(c1....
29 3PXY ic50 = 5.9 uM JWS C10 H11 N5 O2 COc1ccc(c(....
30 2R3M ic50 = 10 nM SCX C19 H17 F2 N7 CCc1cnn2c1....
31 6HOT - CIY C10 H10 O3 COc1cc(ccc....
32 5ORJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 3MB6 ic50 = 100 nM 01I C16 H8 O6 c1cc2c(cc(....
34 5M4F - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
35 6A1C - 9NX C17 H15 Br N4 O2 S COc1cc(c(c....
36 6EHU - B5E C25 H24 F3 N3 CCc1ccccc1....
37 5CVH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 3BQC ic50 ~ 2 uM EMO C15 H10 O5 Cc1cc2c(c(....
39 6L22 - E3U C16 H12 O6 c1cc(c(c2c....
40 5N9K Ki = 0.46 nM 8QK C20 H13 Cl2 N O4 COc1ccc(cc....
41 5OTQ - AUH C25 H27 N3 O CCc1ccccc1....
42 5CU2 - 54G C8 H8 O3 Cc1ccc(c(c....
43 5MO5 - 4IH C17 H21 Cl N2 O2 S CS(=O)(=O)....
44 5M4I - 7FC C16 H8 Cl2 O5 c1cc(ccc1C....
45 5MP8 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
46 6HOR - GJK C11 H12 O3 CC(=O)/C=C....
47 4UZH ic50 = 9800 nM JVE C15 H13 F N4 O c1ccc(c(c1....
48 6R49 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 6R4A - JRT C17 H17 N3 O c1ccc(cc1)....
50 5OS1 Kd = 494 uM A7H C10 H11 N O S CCOc1ccc2c....
51 2C6E - HPM C28 H31 N7 O4 COc1cc2c(c....
52 3H0Y ic50 = 0.006 uM 48B C23 H17 Cl F N5 O2 c1ccc(c(c1....
53 4B0G ic50 = 0.015 uM VEK C19 H21 Br N8 O Cc1cc(no1)....
54 4JBP ic50 = 41 nM YPH C34 H36 N6 O4 c1ccc(cc1)....
55 3H10 - 97B C30 H25 Cl F2 N6 O CN1CCN(CC1....
56 6VPM - MLA C3 H4 O4 C(C(=O)O)C....
57 5Y9M - NIO C6 H5 N O2 c1cc(cnc1)....
58 7A1B ic50 = 2.36 uM QXW C5 H2 Br2 N4 c1c2c(nc(c....
59 7A2H - QX2 C6 H2 Br3 N3 c1[nH]c2c(....
60 1M2P - HNA C14 H7 N O6 c1cc2c(c(c....
61 1LPU - BEN C7 H8 N2 [H]/N=C(c1....
62 2QC6 ic50 = 0.1 uM G12 C10 H6 Br2 O3 CC1=C(C(=O....
63 4ANM ic50 = 28 nM WUL C15 H14 Br N3 O3 c1cc2c(cc1....
64 1DAW - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
65 4RLK - E91 C21 H14 N2 O2 c1ccc2c(c1....
66 2OXD - K32 C7 H2 Br4 N2 O c12c(c(c(c....
67 1JKL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
68 3F5G - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
69 5AUZ ic50 = 98 uM GEN C15 H10 O5 c1cc(ccc1C....
70 4FG9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
71 5L2T - 6ZZ C23 H30 N8 O CN(C)C(=O)....
72 3GC0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
73 3MFU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
74 3C0H - AMP C10 H14 N5 O7 P c1nc(c2c(n....
75 3C0I - 3AM C10 H14 N5 O7 P c1nc(c2c(n....
76 3MFS - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
77 5OMY - 9YE C23 H25 N O3 CC(C)n1c2c....
78 2YAB - AMP C10 H14 N5 O7 P c1nc(c2c(n....
79 2YAA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
80 4JR7 - GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AMP; Similar ligands found: 456
No: Ligand ECFP6 Tc MDL keys Tc
1 AMP 1 1
2 A 1 1
3 45A 0.833333 0.943662
4 ABM 0.833333 0.943662
5 A2D 0.833333 0.943662
6 AMP MG 0.830769 0.956522
7 ADP 0.823529 0.971429
8 BA3 0.808824 0.943662
9 AP2 0.808824 0.931507
10 A12 0.808824 0.931507
11 SRA 0.80303 0.944444
12 AP5 0.797101 0.943662
13 B4P 0.797101 0.943662
14 HEJ 0.788732 0.971429
15 ATP 0.788732 0.971429
16 AN2 0.785714 0.957747
17 AT4 0.785714 0.931507
18 APC 0.777778 0.931507
19 5FA 0.777778 0.971429
20 AQP 0.777778 0.971429
21 AU1 0.774648 0.944444
22 CA0 0.774648 0.917808
23 ADX 0.774648 0.848101
24 M33 0.774648 0.930556
25 KG4 0.763889 0.917808
26 ACP 0.763889 0.944444
27 50T 0.763889 0.957747
28 ADP BEF 0.760563 0.942857
29 ADP MG 0.760563 0.942857
30 25A 0.75641 0.971429
31 APR 0.753425 0.943662
32 AR6 0.753425 0.943662
33 PRX 0.753425 0.917808
34 TAT 0.746667 0.931507
35 T99 0.746667 0.931507
36 ACQ 0.746667 0.944444
37 AGS 0.743243 0.918919
38 RBY 0.743243 0.905405
39 ADV 0.743243 0.905405
40 AD9 0.743243 0.944444
41 ANP 0.723684 0.944444
42 APC MG 0.72 0.916667
43 ATP MG 0.72 0.942857
44 ADP PO3 0.72 0.942857
45 6YZ 0.717949 0.944444
46 5AL 0.714286 0.930556
47 V2G 0.714286 0.894737
48 8LE 0.714286 0.893333
49 SON 0.712329 0.931507
50 BEF ADP 0.710526 0.916667
51 LMS 0.710145 0.825
52 ADN 0.709677 0.842857
53 RAB 0.709677 0.842857
54 XYA 0.709677 0.842857
55 HQG 0.708861 0.957747
56 ATF 0.705128 0.931507
57 GAP 0.701299 0.891892
58 A22 0.7 0.957747
59 8LH 0.696203 0.905405
60 SRP 0.696203 0.905405
61 7D5 0.691176 0.902778
62 A2P 0.684932 0.956522
63 A3P 0.684932 0.971014
64 ALF ADP 0.683544 0.868421
65 ANP MG 0.683544 0.930556
66 VO4 ADP 0.683544 0.944444
67 ADQ 0.682927 0.917808
68 MAP 0.679012 0.918919
69 QA7 0.679012 0.893333
70 8LQ 0.679012 0.905405
71 5SV 0.670732 0.87013
72 OZV 0.670732 0.943662
73 9ZA 0.670732 0.906667
74 9ZD 0.670732 0.906667
75 OOB 0.670732 0.930556
76 8QN 0.670732 0.930556
77 PTJ 0.670588 0.894737
78 AOC 0.666667 0.84507
79 A1R 0.662651 0.881579
80 A3R 0.662651 0.881579
81 AMO 0.662651 0.905405
82 PAJ 0.662651 0.858974
83 4AD 0.662651 0.893333
84 5N5 0.661538 0.816901
85 DAL AMP 0.658537 0.90411
86 IMO 0.657534 0.928571
87 DLL 0.654762 0.930556
88 00A 0.654762 0.881579
89 AHX 0.654762 0.87013
90 JNT 0.654762 0.917808
91 5AS 0.653333 0.776471
92 A4D 0.651515 0.816901
93 5CD 0.651515 0.828571
94 6MZ 0.648649 0.957143
95 ADP BMA 0.647059 0.891892
96 3UK 0.647059 0.917808
97 OAD 0.647059 0.917808
98 9X8 0.647059 0.893333
99 25L 0.643678 0.957747
100 PR8 0.639535 0.848101
101 WAQ 0.639535 0.881579
102 LAD 0.639535 0.858974
103 B5V 0.639535 0.905405
104 DTA 0.637681 0.808219
105 V3L 0.6375 0.971429
106 3DH 0.633803 0.794521
107 3OD 0.632184 0.917808
108 FYA 0.632184 0.930556
109 BIS 0.632184 0.906667
110 TXA 0.632184 0.905405
111 1ZZ 0.632184 0.8375
112 ME8 0.632184 0.8375
113 NB8 0.632184 0.87013
114 MTA 0.628571 0.794521
115 3AM 0.625 0.956522
116 EP4 0.623188 0.773333
117 9SN 0.617977 0.87013
118 M2T 0.614286 0.753247
119 JB6 0.613636 0.881579
120 KMQ 0.611111 0.905405
121 FA5 0.611111 0.905405
122 B5Y 0.611111 0.893333
123 B5M 0.611111 0.893333
124 H1Q 0.607595 0.929577
125 MYR AMP 0.606742 0.814815
126 G5A 0.604938 0.776471
127 XAH 0.604396 0.8375
128 4UV 0.597826 0.893333
129 71V 0.597403 0.906667
130 ATP A 0.593407 0.929577
131 ATP A A A 0.593407 0.929577
132 PAP 0.592593 0.957143
133 G3A 0.591398 0.894737
134 2AM 0.589041 0.942857
135 5X8 0.5875 0.783784
136 6RE 0.586667 0.779221
137 6C6 0.585366 0.905405
138 G5P 0.585106 0.894737
139 AFH 0.585106 0.858974
140 4UU 0.585106 0.893333
141 GA7 0.585106 0.905405
142 7D3 0.584416 0.878378
143 A5A 0.583333 0.804878
144 TSB 0.581395 0.795181
145 AMP DBH 0.580645 0.891892
146 2A5 0.580247 0.891892
147 TAD 0.578947 0.858974
148 GTA 0.578947 0.860759
149 DQV 0.578947 0.930556
150 DSH 0.578947 0.74359
151 6IA 0.578313 0.858974
152 SSA 0.576471 0.776471
153 AMZ 0.575342 0.888889
154 C2R 0.575342 0.876712
155 7D4 0.575 0.878378
156 PGS 0.575 0.857143
157 ZAS 0.573333 0.786667
158 ATR 0.573171 0.942857
159 LAQ 0.572917 0.8375
160 AAM 0.571429 1
161 PPS 0.571429 0.848101
162 A3N 0.571429 0.783784
163 J7C 0.571429 0.789474
164 AIR 0.571429 0.927536
165 52H 0.569767 0.776471
166 54H 0.569767 0.785714
167 VMS 0.569767 0.785714
168 7MD 0.568421 0.8375
169 ARG AMP 0.568421 0.82716
170 AR6 AR6 0.568421 0.916667
171 YLP 0.56701 0.817073
172 48N 0.56701 0.87013
173 OVE 0.565789 0.90411
174 UPA 0.565657 0.881579
175 2SA 0.564706 0.905405
176 S4M 0.564103 0.682353
177 5CA 0.563218 0.776471
178 53H 0.563218 0.776471
179 8X1 0.563218 0.75
180 6V0 0.561224 0.87013
181 NAX 0.561224 0.848101
182 4UW 0.561224 0.858974
183 TXD 0.561224 0.881579
184 UP5 0.561224 0.893333
185 NAI 0.561224 0.881579
186 DND 0.561224 0.905405
187 NIA 0.56 0.820513
188 D5M 0.558442 0.902778
189 DA 0.558442 0.902778
190 NWW 0.557143 0.757143
191 MAO 0.556962 0.777778
192 AHZ 0.556701 0.814815
193 TXE 0.555556 0.881579
194 TYM 0.555556 0.905405
195 ITT 0.555556 0.915493
196 OMR 0.555556 0.82716
197 5AD 0.552239 0.768116
198 A2R 0.551724 0.957747
199 LPA AMP 0.55102 0.814815
200 DSZ 0.550562 0.776471
201 NSS 0.550562 0.776471
202 LSS 0.550562 0.758621
203 YLC 0.55 0.8375
204 L3W 0.55 0.905405
205 YLB 0.55 0.817073
206 AP0 0.55 0.87013
207 4TC 0.55 0.87013
208 P5A 0.549451 0.741573
209 J4G 0.549451 0.918919
210 139 0.54902 0.848101
211 O02 0.547619 0.894737
212 A4P 0.544554 0.819277
213 NVA LMS 0.544444 0.75
214 GJV 0.544304 0.769231
215 7D7 0.544118 0.763889
216 9K8 0.543478 0.711111
217 A7D 0.54321 0.797297
218 AF3 ADP 3PG 0.54 0.835443
219 ALF ADP 3PG 0.54 0.835443
220 6K6 0.539326 0.957143
221 IOT 0.539216 0.829268
222 LEU LMS 0.538462 0.747126
223 A3G 0.538462 0.797297
224 A5D 0.535714 0.808219
225 NAD IBO 0.534653 0.916667
226 7MC 0.534653 0.817073
227 NAD TDB 0.534653 0.916667
228 YLA 0.533981 0.817073
229 T5A 0.533981 0.817073
230 ADJ 0.533981 0.82716
231 GSU 0.532609 0.776471
232 KAA 0.532609 0.75
233 7RA 0.531646 0.985507
234 SFG 0.53012 0.77027
235 SAH 0.529412 0.763158
236 HFD 0.529412 0.918919
237 JSQ 0.529412 0.918919
238 AYB 0.528846 0.807229
239 CNA 0.528846 0.905405
240 N6P 0.527473 0.942029
241 8BR 0.525 0.931507
242 F2R 0.52381 0.839506
243 80F 0.523364 0.817073
244 Y3J 0.521127 0.746479
245 YSA 0.520833 0.776471
246 7RP 0.518987 0.955882
247 NAD 0.518868 0.930556
248 BTX 0.518868 0.839506
249 COD 0.518868 0.788235
250 MHZ 0.518072 0.714286
251 SA8 0.517647 0.725
252 6AD 0.517241 0.883117
253 BT5 0.514019 0.829268
254 DZD 0.514019 0.858974
255 RMB 0.5125 0.898551
256 CUU 0.511905 0.943662
257 SAI 0.511628 0.753247
258 AV2 0.511364 0.890411
259 K2R 0.510638 0.878378
260 8PZ 0.510417 0.776471
261 K3K 0.510417 0.8
262 A3D 0.509259 0.917808
263 A3S 0.506024 0.808219
264 3AT 0.505747 0.943662
265 SAM 0.505747 0.707317
266 SMM 0.505618 0.702381
267 NA7 0.505376 0.931507
268 B1U 0.505155 0.733333
269 AMP NAD 0.504673 0.90411
270 4TA 0.504673 0.804878
271 5GP 0.5 0.905405
272 EEM 0.5 0.707317
273 NEC 0.5 0.743243
274 NO7 0.5 0.905405
275 G 0.5 0.905405
276 AAT 0.5 0.725
277 YLY 0.495495 0.807229
278 M24 0.495495 0.848101
279 7C5 0.494949 0.815789
280 A3T 0.494118 0.819444
281 DAT 0.494118 0.878378
282 FAI 0.493827 0.888889
283 P2P 0.493827 0.928571
284 1RB 0.493671 0.911765
285 NAE 0.491071 0.893333
286 D4F 0.491071 0.8375
287 NAJ PZO 0.490909 0.846154
288 KOY 0.490196 0.8
289 LQJ 0.489796 0.916667
290 TM1 0.489583 0.771084
291 PO4 PO4 A A A A PO4 0.489362 0.901408
292 A6D 0.489362 0.740741
293 QXP 0.48913 0.761905
294 V47 0.488889 0.780822
295 S7M 0.488889 0.707317
296 DTP 0.488636 0.878378
297 RBZ 0.4875 0.873239
298 101 0.4875 0.902778
299 NWQ 0.487179 0.736111
300 EAD 0.486957 0.848101
301 NAQ 0.486726 0.87013
302 4YB 0.485149 0.758621
303 K3E 0.484848 0.789474
304 NDE 0.483051 0.931507
305 38V 0.482456 0.860759
306 N0B 0.482456 0.817073
307 ZID 0.482456 0.917808
308 N5O 0.481481 0.76
309 WSA 0.480769 0.785714
310 KL2 0.480519 0.861111
311 RGT 0.479592 0.931507
312 ARU 0.478723 0.835443
313 GGZ 0.478261 0.8
314 JLN 0.47561 0.863014
315 ANZ 0.475248 0.820513
316 QQY 0.475 0.837838
317 ACK 0.475 0.885714
318 QXG 0.473684 0.752941
319 NAJ PYZ 0.473684 0.804878
320 S8M 0.473118 0.779221
321 AVV 0.473118 0.87013
322 GEK 0.473118 0.734177
323 3AD 0.472973 0.828571
324 P1H 0.470588 0.82716
325 N5A 0.46988 0.733333
326 R2V 0.46875 0.761905
327 0UM 0.468085 0.716049
328 RVP 0.467532 0.847222
329 649 0.466667 0.741573
330 Z5A 0.465517 0.776471
331 PMO 0.464286 0.873239
332 O05 0.463918 0.819277
333 SXZ 0.463918 0.707317
334 62X 0.463158 0.682353
335 K2H 0.463158 0.753247
336 QQX 0.4625 0.826667
337 KY2 0.462366 0.75
338 8Q2 0.462264 0.75
339 OK8 0.461538 0.853333
340 K2W 0.46 0.7375
341 2VA 0.45977 0.797297
342 IMP 0.458824 0.90411
343 CC5 0.458333 0.84058
344 K15 0.458333 0.698795
345 AS 0.457831 0.855263
346 DDS 0.455556 0.851351
347 V1N 0.455446 0.943662
348 NJP 0.454545 0.918919
349 K38 0.454545 0.776316
350 K2K 0.453608 0.734177
351 7DD 0.453488 0.957143
352 G7M 0.453488 0.87013
353 93A 0.453488 0.804878
354 3D1 0.453333 0.77027
355 3L1 0.453333 0.77027
356 KYB 0.452632 0.75
357 EO7 0.452381 0.785714
358 NDC 0.45082 0.87013
359 FB0 0.45082 0.781609
360 DZ4 0.450549 0.855263
361 0WD 0.45045 0.894737
362 NVA 2AD 0.449438 0.75641
363 26A 0.447368 0.76
364 2FA 0.447368 0.810811
365 2BA 0.447059 0.914286
366 CMP 0.447059 0.927536
367 D3Y 0.446809 0.786667
368 K3H 0.445545 0.746835
369 VRT 0.444444 0.766234
370 APU 0.444444 0.893333
371 KB1 0.444444 0.716049
372 KY5 0.444444 0.74359
373 SO8 0.444444 0.786667
374 FDA 0.443548 0.809524
375 PUA 0.443478 0.858974
376 ODP 0.441441 0.883117
377 6FA 0.44 0.817073
378 NX8 0.43956 0.7125
379 RP1 0.439024 0.864865
380 SP1 0.439024 0.864865
381 103 0.439024 0.861111
382 3NZ 0.438776 0.779221
383 KY8 0.438776 0.746835
384 7DT 0.438202 0.957143
385 NDP 0.436364 0.894737
386 NPW 0.436364 0.860759
387 MTP 0.434211 0.727273
388 FAD 0.433071 0.82716
389 SFD 0.433071 0.712766
390 FAS 0.433071 0.82716
391 TXP 0.432432 0.894737
392 IRN 0.432432 0.867647
393 NZQ 0.432432 0.883117
394 ZZB 0.432432 0.792683
395 KYE 0.431373 0.731707
396 62F 0.430769 0.8375
397 FNK 0.430769 0.781609
398 128 0.429907 0.752941
399 9BG 0.428571 0.87013
400 KXW 0.428571 0.725
401 6MD 0.428571 0.805556
402 PAX 0.428571 0.82716
403 1DA 0.428571 0.842857
404 SLU 0.426087 0.767442
405 PLP AAD 0.426087 0.75
406 XNP 0.424779 0.848101
407 HZ2 0.424528 0.728395
408 12D 0.424528 0.761905
409 5F1 0.423077 0.72973
410 DCA 0.422414 0.8
411 ETB 0.422414 0.809524
412 NWZ 0.422222 0.7
413 F0P 0.422018 0.725
414 ERJ 0.421687 0.777778
415 WMP 0.421053 0.864865
416 GUO 0.421053 0.864865
417 OZP 0.420561 0.725
418 U4Y 0.420561 0.734177
419 HY8 0.416667 0.728395
420 FAY 0.416667 0.8375
421 38Y 0.415929 0.804878
422 5J9 0.415842 0.728395
423 NAD BBN 0.415385 0.817073
424 COA 0.415254 0.8
425 0T1 0.415254 0.8
426 KH3 0.415094 0.690476
427 N01 0.413793 0.90411
428 FMP 0.413793 0.871429
429 RFL 0.413534 0.797619
430 NMN AMP PO4 0.412281 0.868421
431 NAD CJ3 0.409091 0.788235
432 Q34 0.409091 0.690476
433 Q2M 0.409091 0.707317
434 GDP 0.408602 0.893333
435 GP2 0.408602 0.858974
436 NAP 0.408333 0.944444
437 NOC 0.407895 0.760563
438 CNV FAD 0.407407 0.770115
439 2ER 0.405941 0.831169
440 1PR 0.405941 0.820513
441 P5F 0.405797 0.8
442 CAO 0.404959 0.772727
443 30N 0.404959 0.731183
444 TAP 0.404959 0.906667
445 COS 0.404959 0.781609
446 AMX 0.404959 0.809524
447 EU9 0.40367 0.681818
448 XMP 0.402299 0.891892
449 G2P 0.402062 0.858974
450 NA0 0.401639 0.931507
451 CMX 0.401639 0.8
452 SCO 0.401639 0.8
453 9JJ 0.40146 0.8375
454 Q2P 0.4 0.690476
455 N37 0.4 0.730769
456 F2N 0.4 0.790698
Similar Ligands (3D)
Ligand no: 1; Ligand: AMP; Similar ligands found: 216
No: Ligand Similarity coefficient
1 IRP 0.9883
2 DI 0.9755
3 8OP 0.9715
4 IMU 0.9698
5 TKW 0.9696
6 MZP 0.9690
7 PFU 0.9673
8 5FU 0.9664
9 DG 0.9620
10 6MA 0.9618
11 6CG 0.9613
12 U5P 0.9607
13 DGP 0.9601
14 PSU 0.9555
15 C5P 0.9513
16 FDM 0.9499
17 TMP 0.9498
18 5BU 0.9493
19 QBT 0.9492
20 FNU 0.9488
21 8GM 0.9484
22 UFP 0.9484
23 NYM 0.9477
24 5HM 0.9472
25 6OG 0.9471
26 5CM 0.9461
27 16B 0.9451
28 FN5 0.9442
29 NCN 0.9424
30 C 0.9418
31 9L3 0.9417
32 Z8B 0.9410
33 UP6 0.9400
34 NMN 0.9397
35 H2U 0.9395
36 ICR 0.9389
37 BMP 0.9380
38 UMP 0.9373
39 U 0.9368
40 BRU 0.9365
41 CH 0.9364
42 BMQ 0.9360
43 MTH 0.9360
44 8OG 0.9356
45 MTM 0.9347
46 CNU 0.9342
47 MTI 0.9342
48 6SW 0.9342
49 D4M 0.9334
50 2DT 0.9334
51 UMC 0.9304
52 CAR 0.9298
53 5IU 0.9287
54 5HU 0.9283
55 O7E 0.9281
56 DCM 0.9270
57 KB7 0.9270
58 DU 0.9269
59 DC 0.9269
60 NUP 0.9238
61 7CH 0.9219
62 DDN 0.9211
63 MCF 0.9205
64 PCG 0.9201
65 O8M 0.9197
66 DUS 0.9192
67 U6M 0.9180
68 S5P 0.9167
69 DOC 0.9149
70 3F5 0.9146
71 6SX 0.9133
72 U4S 0.9101
73 35G 0.9100
74 N8M 0.9089
75 6CN 0.9083
76 CDP 0.9080
77 T3S 0.9079
78 U1S 0.9071
79 MTE 0.9067
80 U2S 0.9058
81 DBM 0.9053
82 BVP 0.9052
83 4X2 0.9040
84 ATM 0.9025
85 SB8 0.9022
86 INR 0.9008
87 UA2 0.9007
88 A8M 0.9006
89 IMH 0.9006
90 TAL 0.8998
91 SSI 0.8986
92 U3S 0.8983
93 1B6 0.8972
94 3Q1 0.8972
95 TBN 0.8968
96 NOS 0.8966
97 IXF 0.8952
98 AD3 0.8932
99 1BJ 0.8932
100 SU1 0.8927
101 43J 0.8924
102 6SY 0.8920
103 9ZS 0.8918
104 IDP 0.8918
105 6SZ 0.8915
106 JW5 0.8914
107 OMP 0.8905
108 CC7 0.8903
109 T7O 0.8893
110 6AU 0.8887
111 PRH 0.8871
112 HPR 0.8871
113 2GE 0.8871
114 3Q2 0.8869
115 FMC 0.8862
116 ARJ 0.8861
117 9DI 0.8859
118 GNH 0.8855
119 3Q0 0.8849
120 GMP 0.8848
121 FMB 0.8845
122 4EZ 0.8839
123 K8W 0.8831
124 UM3 0.8830
125 MI1 0.8828
126 5ID 0.8815
127 NVV 0.8812
128 HDU 0.8812
129 43G 0.8808
130 UDP 0.8793
131 CFE 0.8793
132 FTU 0.8791
133 HMK 0.8787
134 5FD 0.8778
135 DN8 0.8777
136 72H 0.8776
137 7CU 0.8776
138 2OM 0.8774
139 CZV 0.8771
140 FSB 0.8768
141 HGH 0.8760
142 DOI 0.8756
143 3BH 0.8754
144 XYP TRS XYP 0.8748
145 FGN 0.8746
146 5NB 0.8741
147 LRT 0.8737
148 M7G 0.8735
149 NYZ 0.8731
150 3RA 0.8725
151 MSS 0.8719
152 TXS 0.8712
153 8OD 0.8710
154 S1Z 0.8709
155 4ZK 0.8706
156 L0F 0.8706
157 IYX 0.8702
158 GOW 0.8702
159 EKH 0.8698
160 CQU 0.8694
161 KFS 0.8692
162 0NL 0.8691
163 T3P 0.8690
164 F2B 0.8690
165 4K9 0.8689
166 PWH 0.8686
167 CL9 0.8686
168 GQE 0.8681
169 P1S 0.8676
170 SNI 0.8676
171 9ST 0.8674
172 GAR 0.8673
173 566 0.8671
174 DGI 0.8669
175 9ME 0.8666
176 RVA 0.8664
177 H4H 0.8662
178 SBW 0.8659
179 9W8 0.8653
180 2HW 0.8653
181 BSB 0.8653
182 GNG 0.8644
183 TDI 0.8643
184 MDR 0.8641
185 6HW 0.8634
186 460 0.8634
187 T61 0.8631
188 C1Y 0.8627
189 HLN 0.8624
190 43H 0.8621
191 TYD 0.8615
192 IXE 0.8613
193 66P 0.8609
194 I0D 0.8609
195 MG7 0.8608
196 MHR 0.8608
197 JY5 0.8606
198 4UB 0.8600
199 CC2 0.8599
200 JZJ 0.8598
201 F13 0.8595
202 PDB 0.8588
203 517 0.8585
204 BHF 0.8579
205 IWH 0.8576
206 XYS AZI XYS 0.8571
207 9X0 0.8566
208 KKE 0.8563
209 9RK 0.8559
210 VAL TRP 0.8553
211 4F0 0.8553
212 IYZ 0.8549
213 FKJ 0.8547
214 361 0.8538
215 E44 0.8526
216 E3Y 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YAB; Ligand: AMP; Similar sites found with APoc: 50
This union binding pocket(no: 1) in the query (biounit: 2yab.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6VVE ADP 5.96026
2 4CLI 5P8 25.3823
3 2WU6 DKI 28.2548
4 6A1G 9OL 29.4444
5 4FL3 ANP 29.6399
6 5LI1 ANP 30.5085
7 5LI9 ACP 30.8571
8 2PVF ACP 31.1377
9 1IR3 ANP 32.3529
10 3BU5 ATP 32.3529
11 2CSN CKI 32.6599
12 6LVK EVC 33.2268
13 6LVK EVC 33.2268
14 1Q8Y ADP 33.518
15 3IOK 1P6 34.5048
16 6I82 H6W 34.7134
17 6I82 H6W 34.7134
18 4EWH T77 35.6364
19 4EWH T77 35.6364
20 4UX9 ANP 35.7341
21 4UX9 ANP 35.7341
22 6FYL 3NG 36.0111
23 4OTH DRN 36.0704
24 6U7C Q1Y 36.5651
25 1U5R ATP 37.069
26 1U5R ATP 37.069
27 1U5R ATP 37.069
28 4WB7 ATP 37.6731
29 4WB7 ATP 37.6731
30 5X8I SQZ 37.8613
31 5X8I SQZ 37.8613
32 5IZF 6J9 AZ1 DAR ACA DAR NH2 38.4615
33 3SRV S19 38.6282
34 4WB6 ATP 38.8571
35 4WB6 ATP 38.8571
36 2QCS ANP 39.7143
37 4WNK 453 39.8892
38 3FHI ANP 40.5714
39 6K3L 3NG 40.8284
40 4N70 2HX 41.1585
41 6C0T EE4 41.2104
42 3IGO ANP 41.8283
43 2GU8 796 41.8398
44 2JDR L20 42.1053
45 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 42.1053
46 5N87 N66 44.0895
47 4ONA UW1 44.5983
48 2BPM 529 48.2201
49 3RWP ABQ 49.6403
50 3RWP ABQ 49.6403
Pocket No.: 2; Query (leader) PDB : 2YAB; Ligand: AMP; Similar sites found with APoc: 28
This union binding pocket(no: 2) in the query (biounit: 2yab.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2JLD AG1 28.8089
2 2JLD AG1 28.8089
3 2JLD AG1 28.8089
4 2JLD AG1 28.8089
5 5LI1 ANP 30.5085
6 5LI9 ACP 30.8571
7 2CSN CKI 32.6599
8 5WO4 B7V 33.7748
9 6SM8 LKT 33.887
10 6SM8 LKT 33.887
11 4OTH DRN 36.0704
12 4WB7 ATP 37.6731
13 4WB7 ATP 37.6731
14 5IZF 6J9 AZ1 DAR ACA DAR NH2 38.4615
15 4WB6 ATP 38.8571
16 4WB6 ATP 38.8571
17 2QCS ANP 39.7143
18 4WNK 453 39.8892
19 3IDB ANP 40
20 3FHI ANP 40.5714
21 6K3L 3NG 40.8284
22 4N70 2HX 41.1585
23 6C0T EE4 41.2104
24 2GU8 796 41.8398
25 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 42.1053
26 2JDR L20 42.1053
27 3RWP ABQ 49.6403
28 3RWP ABQ 49.6403
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