Receptor
PDB id Resolution Class Description Source Keywords
4PXZ 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF P2Y12 RECEPTOR IN COMPLEX WITH 2MESADP HOMO SAPIENS, ESCHERICHIA COLI PURINERGIC RECEPTOR P2Y12 AGONIST-BOUND G-PROTEIN COUPLED (GPCR) MEMBRANE PROTEIN SIGNALING PROTEIN-AGONIST COMPLEXBIOLOGY GPCR NETWORK STRUCTURAL GENOMICS SIGNALING MEMBRPROTEIN GPCR PLATELET ACTIVATION MEMBRANE
Ref.: AGONIST-BOUND STRUCTURE OF THE HUMAN P2Y12 RECEPTOR NATURE V. 509 119 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:1206;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
OLC A:1205;
A:1204;
A:1203;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
CLR A:1202;
Invalid;
none;
submit data
386.654 C27 H46 O CC(C)...
6AD A:1201;
Valid;
none;
submit data
473.293 C11 H17 N5 O10 P2 S CSc1n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PXZ 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF P2Y12 RECEPTOR IN COMPLEX WITH 2MESADP HOMO SAPIENS, ESCHERICHIA COLI PURINERGIC RECEPTOR P2Y12 AGONIST-BOUND G-PROTEIN COUPLED (GPCR) MEMBRANE PROTEIN SIGNALING PROTEIN-AGONIST COMPLEXBIOLOGY GPCR NETWORK STRUCTURAL GENOMICS SIGNALING MEMBRPROTEIN GPCR PLATELET ACTIVATION MEMBRANE
Ref.: AGONIST-BOUND STRUCTURE OF THE HUMAN P2Y12 RECEPTOR NATURE V. 509 119 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5WIU - AQD C21 H26 Cl N3 O2 C[C@@H]1[C....
2 5WIV - AQD C21 H26 Cl N3 O2 C[C@@H]1[C....
3 5IU7 Ki = 1.1 nM 6DY C21 H24 N8 O c1ccc(cc1)....
4 6ZDV - QGW C19 H19 N O4 S CCCc1cc2c(....
5 5K2C - ZMA C16 H15 N7 O2 c1cc(oc1)c....
6 4EIY - ZMA C16 H15 N7 O2 c1cc(oc1)c....
7 6JZH - ZMA C16 H15 N7 O2 c1cc(oc1)c....
8 6LPJ - ZMA C16 H15 N7 O2 c1cc(oc1)c....
9 5K2B - ZMA C16 H15 N7 O2 c1cc(oc1)c....
10 5IUA Ki = 1.5 nM 6DX C21 H25 N9 O c1ccc(cc1)....
11 6LPK - ZMA C16 H15 N7 O2 c1cc(oc1)c....
12 5OLV Kd = 320 nM 9Y2 C16 H17 F2 N3 O2 S CC(C)(C)CC....
13 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
14 6PS7 - ZMA C16 H15 N7 O2 c1cc(oc1)c....
15 6LPL - ZMA C16 H15 N7 O2 c1cc(oc1)c....
16 5OM1 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
17 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
18 6ZDR - QGE C18 H17 N O4 S CCCc1cc2c(....
19 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
20 5VRA - ZMA C16 H15 N7 O2 c1cc(oc1)c....
21 5OM4 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
22 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
23 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
24 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
25 5OLG Kd = 2.5 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
26 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
27 5OLZ Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
28 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
29 5ZKC Kd = 6.4 nM 3C0 C18 H24 N O4 C[N+]1([C@....
30 5YC8 Kd = 6.4 nM 3C0 C18 H24 N O4 C[N+]1([C@....
31 6RZ7 - KNW C30 H30 Cl F N2 O7 c1cc(c2c(c....
32 6RZ6 - KNW C30 H30 Cl F N2 O7 c1cc(c2c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6AD; Similar ligands found: 195
No: Ligand ECFP6 Tc MDL keys Tc
1 6AD 1 1
2 HFD 0.655172 0.864198
3 JSQ 0.655172 0.864198
4 ADP 0.642857 0.909091
5 HEJ 0.58427 0.909091
6 ATP 0.58427 0.909091
7 AQP 0.577778 0.909091
8 5FA 0.577778 0.909091
9 A2D 0.569767 0.884615
10 B4P 0.568182 0.884615
11 AP5 0.568182 0.884615
12 BA3 0.556818 0.884615
13 AVV 0.556701 0.821429
14 M33 0.555556 0.922078
15 AN2 0.544444 0.897436
16 AT4 0.544444 0.923077
17 ANP 0.542553 0.886076
18 ACQ 0.542553 0.886076
19 6YZ 0.541667 0.886076
20 CA0 0.538462 0.8625
21 AD9 0.537634 0.886076
22 ACP 0.532609 0.886076
23 APR 0.526882 0.884615
24 AR6 0.526882 0.884615
25 ADX 0.521739 0.823529
26 AGS 0.521277 0.911392
27 AMP 0.517241 0.883117
28 A 0.517241 0.883117
29 KG4 0.516129 0.8625
30 O02 0.515789 0.843373
31 RGT 0.514286 0.875
32 PRX 0.510638 0.839506
33 T99 0.510417 0.923077
34 TAT 0.510417 0.923077
35 ITT 0.505376 0.858974
36 8LE 0.505155 0.841463
37 5AL 0.505155 0.873418
38 HQG 0.50505 0.897436
39 ADQ 0.504951 0.8625
40 IVH 0.5 0.807229
41 ABM 0.5 0.884615
42 A22 0.5 0.897436
43 50T 0.5 0.873418
44 45A 0.5 0.884615
45 HDV 0.5 0.839506
46 ATF 0.5 0.875
47 25L 0.495238 0.897436
48 OAD 0.495146 0.886076
49 9X8 0.495146 0.911392
50 8LH 0.494949 0.851852
51 APC 0.494737 0.875
52 2A5 0.494737 0.839506
53 AMP MG 0.494382 0.846154
54 NO7 0.49 0.851852
55 71V 0.48913 0.948718
56 3OD 0.485714 0.886076
57 ME8 0.485714 0.835294
58 00A 0.485437 0.809524
59 8LQ 0.485149 0.851852
60 QA7 0.485149 0.841463
61 8QN 0.480392 0.873418
62 OOB 0.480392 0.85
63 OZV 0.480392 0.884615
64 SRP 0.48 0.829268
65 GDP 0.479592 0.841463
66 ADP MG 0.478723 0.858974
67 7DD 0.478723 0.896104
68 ADP BEF 0.478723 0.858974
69 A1R 0.475728 0.831325
70 A3R 0.475728 0.831325
71 PAJ 0.475728 0.833333
72 APC MG 0.474227 0.8375
73 ATR 0.474227 0.883117
74 AU1 0.473684 0.886076
75 AP2 0.473118 0.875
76 A12 0.473118 0.875
77 B5M 0.472222 0.841463
78 PTJ 0.471698 0.843373
79 JNT 0.471154 0.8625
80 3UK 0.466667 0.839506
81 25A 0.466019 0.884615
82 5SV 0.466019 0.8
83 NFD 0.46281 0.809524
84 EO7 0.462366 0.747253
85 7D3 0.462366 0.82716
86 B5V 0.462264 0.829268
87 LAD 0.462264 0.790698
88 AMO 0.461538 0.851852
89 4AD 0.461538 0.841463
90 SRA 0.461538 0.886076
91 ADP PO3 0.459184 0.858974
92 PAP 0.459184 0.896104
93 ATP MG 0.459184 0.858974
94 2FA 0.458824 0.743902
95 B5Y 0.458716 0.841463
96 KMQ 0.458716 0.875
97 1ZZ 0.457944 0.793103
98 BIS 0.457944 0.853659
99 O05 0.457944 0.777778
100 TXA 0.457944 0.875
101 AHX 0.457143 0.821429
102 DLL 0.457143 0.85
103 MAP 0.456311 0.864198
104 VO4 ADP 0.455446 0.8625
105 BEF ADP 0.454545 0.8375
106 9ZD 0.451923 0.876543
107 9ZA 0.451923 0.876543
108 GAP 0.45 0.817073
109 F2R 0.45 0.795455
110 9SN 0.449541 0.8
111 WAQ 0.448598 0.809524
112 PR8 0.448598 0.781609
113 V2G 0.445545 0.821429
114 NB8 0.444444 0.821429
115 IDP 0.444444 0.839506
116 RBY 0.444444 0.851852
117 ADV 0.444444 0.851852
118 48N 0.443478 0.843373
119 ARU 0.443396 0.811765
120 G5P 0.442478 0.843373
121 AFH 0.442478 0.811765
122 DAL AMP 0.442308 0.85
123 XAH 0.441441 0.772727
124 ANP MG 0.441176 0.85
125 ALF ADP 0.441176 0.797619
126 DND 0.439655 0.851852
127 TXD 0.439655 0.831325
128 ADP BMA 0.439252 0.839506
129 DQV 0.438596 0.873418
130 GTA 0.438596 0.857143
131 4UV 0.4375 0.819277
132 HF7 0.436893 0.839506
133 GTP 0.436893 0.841463
134 OMR 0.435897 0.804598
135 LAQ 0.434783 0.813953
136 7DT 0.434343 0.896104
137 G3A 0.433628 0.843373
138 SON 0.43299 0.851852
139 FA5 0.432432 0.829268
140 YLB 0.432203 0.775281
141 L3W 0.432203 0.851852
142 6MZ 0.431579 0.896104
143 FYA 0.431193 0.82716
144 YLP 0.431034 0.775281
145 GA7 0.429825 0.851852
146 CNA 0.429752 0.851852
147 7D4 0.428571 0.82716
148 A3D 0.427419 0.8625
149 UP5 0.42735 0.841463
150 NAI 0.42735 0.831325
151 NAX 0.42735 0.802326
152 6V0 0.42735 0.821429
153 CUU 0.424242 0.884615
154 NIA 0.423913 0.755814
155 TXE 0.423729 0.831325
156 COD 0.422764 0.788889
157 NAD 0.422764 0.85
158 ADJ 0.421488 0.784091
159 T5A 0.421488 0.795455
160 139 0.421488 0.802326
161 IMO 0.421053 0.846154
162 AP0 0.420168 0.843373
163 YLC 0.420168 0.793103
164 AMZ 0.417582 0.835443
165 C2R 0.417582 0.825
166 QBQ 0.417476 0.829268
167 4UU 0.417391 0.819277
168 A4P 0.416667 0.777778
169 80F 0.416 0.837209
170 4UW 0.415254 0.833333
171 GNP 0.415094 0.821429
172 9GM 0.415094 0.821429
173 MYR AMP 0.414414 0.772727
174 PGS 0.414141 0.924051
175 AV2 0.413462 0.8375
176 MGP 0.413462 0.855422
177 TYM 0.411765 0.829268
178 GP3 0.411765 0.843373
179 AHZ 0.410256 0.835294
180 DAT 0.41 0.82716
181 6G0 0.409524 0.855422
182 MGO 0.409524 0.833333
183 4TC 0.408333 0.821429
184 UPA 0.408333 0.831325
185 CZF 0.407767 0.85
186 AYB 0.406504 0.766667
187 A2R 0.40566 0.897436
188 GCP 0.40566 0.821429
189 JB6 0.405405 0.853659
190 LMS 0.404255 0.781609
191 GNH 0.403846 0.831325
192 N6P 0.40367 0.833333
193 NAE 0.403101 0.841463
194 NAQ 0.4 0.821429
195 2SA 0.4 0.851852
Similar Ligands (3D)
Ligand no: 1; Ligand: 6AD; Similar ligands found: 6
No: Ligand Similarity coefficient
1 G8D 0.8795
2 5GP 0.8762
3 UDP 0.8757
4 8GD 0.8715
5 DGI 0.8712
6 M7G 0.8632
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PXZ; Ligand: 6AD; 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: 4pxz.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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