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 1579 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 1312 families.
1 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
50% Homology Family (27)
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 5K2C - ZMA C16 H15 N7 O2 c1cc(oc1)c....
5 4EIY - ZMA C16 H15 N7 O2 c1cc(oc1)c....
6 6JZH - ZMA C16 H15 N7 O2 c1cc(oc1)c....
7 5K2B - ZMA C16 H15 N7 O2 c1cc(oc1)c....
8 5IUA Ki = 1.5 nM 6DX C21 H25 N9 O c1ccc(cc1)....
9 5OLV Kd = 320 nM 9Y2 C16 H17 F2 N3 O2 S CC(C)(C)CC....
10 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
11 6PS7 - ZMA C16 H15 N7 O2 c1cc(oc1)c....
12 5OM1 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
13 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
14 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
15 5VRA - ZMA C16 H15 N7 O2 c1cc(oc1)c....
16 5OM4 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
17 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
18 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
19 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
20 5OLG Kd = 2.5 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
21 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
22 5OLZ Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
23 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
24 5ZKC Kd = 6.4 nM 3C0 C18 H24 N O4 C[N+]1([C@....
25 5YC8 Kd = 6.4 nM 3C0 C18 H24 N O4 C[N+]1([C@....
26 6RZ7 - KNW C30 H30 Cl F N2 O7 c1cc(c2c(c....
27 6RZ6 - KNW C30 H30 Cl F N2 O7 c1cc(c2c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6AD; Similar ligands found: 187
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 5FA 0.577778 0.909091
8 AQP 0.577778 0.909091
9 A2D 0.569767 0.884615
10 AP5 0.568182 0.884615
11 B4P 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 AR6 0.526882 0.884615
24 APR 0.526882 0.884615
25 ADX 0.521739 0.823529
26 AGS 0.521277 0.911392
27 SAP 0.521277 0.911392
28 AMP 0.517241 0.883117
29 A 0.517241 0.883117
30 KG4 0.516129 0.8625
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 5AL 0.505155 0.873418
37 8LE 0.505155 0.841463
38 HQG 0.50505 0.897436
39 ADQ 0.504951 0.8625
40 50T 0.5 0.873418
41 ATF 0.5 0.875
42 HDV 0.5 0.839506
43 A22 0.5 0.897436
44 45A 0.5 0.884615
45 ABM 0.5 0.884615
46 IVH 0.5 0.807229
47 25L 0.495238 0.897436
48 9X8 0.495146 0.911392
49 OAD 0.495146 0.886076
50 8LH 0.494949 0.851852
51 2A5 0.494737 0.839506
52 APC 0.494737 0.875
53 NO7 0.49 0.851852
54 71V 0.48913 0.948718
55 ME8 0.485714 0.835294
56 3OD 0.485714 0.886076
57 00A 0.485437 0.809524
58 8LQ 0.485149 0.851852
59 8QN 0.480392 0.873418
60 OZV 0.480392 0.884615
61 OOB 0.480392 0.85
62 SRP 0.48 0.829268
63 GDP 0.479592 0.841463
64 7DD 0.478723 0.896104
65 ADP MG 0.478723 0.858974
66 A3R 0.475728 0.831325
67 PAJ 0.475728 0.833333
68 A1R 0.475728 0.831325
69 APC MG 0.474227 0.8375
70 ATR 0.474227 0.883117
71 AU1 0.473684 0.886076
72 AP2 0.473118 0.875
73 A12 0.473118 0.875
74 B5M 0.472222 0.841463
75 PTJ 0.471698 0.843373
76 3UK 0.466667 0.839506
77 5SV 0.466019 0.8
78 25A 0.466019 0.884615
79 NFD 0.46281 0.809524
80 7D3 0.462366 0.82716
81 EO7 0.462366 0.747253
82 LAD 0.462264 0.790698
83 B5V 0.462264 0.829268
84 4AD 0.461538 0.841463
85 SRA 0.461538 0.886076
86 AMO 0.461538 0.851852
87 PAP 0.459184 0.896104
88 ADP PO3 0.459184 0.858974
89 ATP MG 0.459184 0.858974
90 2FA 0.458824 0.743902
91 B5Y 0.458716 0.841463
92 BIS 0.457944 0.853659
93 TXA 0.457944 0.875
94 1ZZ 0.457944 0.793103
95 DLL 0.457143 0.85
96 AHX 0.457143 0.821429
97 MAP 0.456311 0.864198
98 9ZD 0.451923 0.876543
99 9ZA 0.451923 0.876543
100 GAP 0.45 0.817073
101 F2R 0.45 0.795455
102 9SN 0.449541 0.8
103 PR8 0.448598 0.781609
104 WAQ 0.448598 0.809524
105 YAP 0.445455 0.819277
106 RBY 0.444444 0.851852
107 ADV 0.444444 0.851852
108 IDP 0.444444 0.839506
109 NB8 0.444444 0.821429
110 48N 0.443478 0.843373
111 ARU 0.443396 0.811765
112 G5P 0.442478 0.843373
113 AFH 0.442478 0.811765
114 DAL AMP 0.442308 0.85
115 XAH 0.441441 0.772727
116 ADP ALF 0.441176 0.797619
117 ALF ADP 0.441176 0.797619
118 TXD 0.439655 0.831325
119 DND 0.439655 0.851852
120 NXX 0.439655 0.851852
121 ADP BMA 0.439252 0.839506
122 DQV 0.438596 0.873418
123 GTA 0.438596 0.857143
124 4UV 0.4375 0.819277
125 VO4 ADP 0.436893 0.85
126 GTP 0.436893 0.841463
127 ADP VO4 0.436893 0.85
128 HF7 0.436893 0.839506
129 OMR 0.435897 0.804598
130 LAQ 0.434783 0.813953
131 7DT 0.434343 0.896104
132 G3A 0.433628 0.843373
133 SON 0.43299 0.851852
134 FA5 0.432432 0.829268
135 YLB 0.432203 0.775281
136 6MZ 0.431579 0.896104
137 FYA 0.431193 0.82716
138 YLP 0.431034 0.775281
139 GA7 0.429825 0.851852
140 CNA 0.429752 0.851852
141 7D4 0.428571 0.82716
142 A3D 0.427419 0.8625
143 6V0 0.42735 0.821429
144 UP5 0.42735 0.841463
145 NAX 0.42735 0.802326
146 NAI 0.42735 0.831325
147 NIA 0.423913 0.755814
148 TXE 0.423729 0.831325
149 COD 0.422764 0.788889
150 NAD 0.422764 0.85
151 139 0.421488 0.802326
152 ADJ 0.421488 0.784091
153 T5A 0.421488 0.795455
154 IMO 0.421053 0.846154
155 AP0 0.420168 0.843373
156 YLC 0.420168 0.793103
157 AMZ 0.417582 0.835443
158 C2R 0.417582 0.825
159 4UU 0.417391 0.819277
160 A4P 0.416667 0.777778
161 80F 0.416 0.837209
162 4UW 0.415254 0.833333
163 GNP 0.415094 0.821429
164 9GM 0.415094 0.821429
165 MYR AMP 0.414414 0.772727
166 PGS 0.414141 0.924051
167 MGP 0.413462 0.855422
168 AV2 0.413462 0.8375
169 TYM 0.411765 0.829268
170 GP3 0.411765 0.843373
171 AHZ 0.410256 0.835294
172 DAT 0.41 0.82716
173 6G0 0.409524 0.855422
174 MGO 0.409524 0.833333
175 4TC 0.408333 0.821429
176 UPA 0.408333 0.831325
177 AYB 0.406504 0.766667
178 A2R 0.40566 0.897436
179 GCP 0.40566 0.821429
180 JB6 0.405405 0.853659
181 LMS 0.404255 0.781609
182 GNH 0.403846 0.831325
183 N6P 0.40367 0.833333
184 NAE 0.403101 0.841463
185 TYR AMP 0.4 0.797619
186 NAQ 0.4 0.821429
187 2SA 0.4 0.851852
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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