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 1256 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 1068 families.
1 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 5IU7 Ki = 1.1 nM 6DY C21 H24 N8 O c1ccc(cc1)....
2 5K2C - ZMA C16 H15 N7 O2 c1cc(oc1)c....
3 4EIY - ZMA C16 H15 N7 O2 c1cc(oc1)c....
4 5K2B - ZMA C16 H15 N7 O2 c1cc(oc1)c....
5 5IUA Ki = 1.5 nM 6DX C21 H25 N9 O c1ccc(cc1)....
6 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
7 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
8 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
9 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
10 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
11 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
12 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
13 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6AD; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 6AD 1 1
2 ADP 0.642857 0.909091
3 ATP 0.58427 0.909091
4 5FA 0.577778 0.909091
5 AQP 0.577778 0.909091
6 A2D 0.569767 0.884615
7 AP5 0.568182 0.884615
8 B4P 0.568182 0.884615
9 BA3 0.556818 0.884615
10 AVV 0.556701 0.821429
11 M33 0.555556 0.922078
12 AN2 0.544444 0.897436
13 ANP 0.542553 0.886076
14 ACQ 0.542553 0.886076
15 CA0 0.538462 0.8625
16 AD9 0.537634 0.886076
17 ACP 0.532609 0.886076
18 APR 0.526882 0.884615
19 AR6 0.526882 0.884615
20 ADX 0.521739 0.823529
21 AGS 0.521277 0.911392
22 SAP 0.521277 0.911392
23 A 0.517241 0.883117
24 AMP 0.517241 0.883117
25 RGT 0.514286 0.875
26 PRX 0.510638 0.839506
27 TAT 0.510417 0.923077
28 ITT 0.505376 0.858974
29 5AL 0.505155 0.873418
30 ADQ 0.504951 0.8625
31 IVH 0.5 0.807229
32 ABM 0.5 0.884615
33 A22 0.5 0.897436
34 ATF 0.5 0.875
35 50T 0.5 0.873418
36 25L 0.495238 0.897436
37 OAD 0.495146 0.886076
38 APC 0.494737 0.875
39 2A5 0.494737 0.839506
40 71V 0.48913 0.948718
41 AMP MG 0.488889 0.814815
42 ME8 0.485714 0.835294
43 3OD 0.485714 0.886076
44 00A 0.485437 0.809524
45 8QN 0.480392 0.873418
46 OOB 0.480392 0.85
47 SRP 0.48 0.829268
48 GDP 0.479592 0.841463
49 7DD 0.478723 0.896104
50 A1R 0.475728 0.831325
51 PAJ 0.475728 0.833333
52 ATR 0.474227 0.883117
53 ADP MG 0.473684 0.82716
54 AU1 0.473684 0.886076
55 AP2 0.473118 0.875
56 A12 0.473118 0.875
57 PTJ 0.471698 0.843373
58 BEF ADP 0.46875 0.807229
59 ADP BEF 0.46875 0.807229
60 3UK 0.466667 0.839506
61 25A 0.466019 0.884615
62 5SV 0.466019 0.8
63 NFD 0.46281 0.809524
64 7D3 0.462366 0.82716
65 LAD 0.462264 0.790698
66 SRA 0.461538 0.886076
67 AMO 0.461538 0.851852
68 4AD 0.461538 0.841463
69 PAP 0.459184 0.896104
70 ADP PO3 0.459184 0.858974
71 2FA 0.458824 0.743902
72 BIS 0.457944 0.853659
73 TXA 0.457944 0.875
74 1ZZ 0.457944 0.793103
75 AHX 0.457143 0.821429
76 DLL 0.457143 0.85
77 MAP 0.456311 0.864198
78 ATP MG 0.454545 0.82716
79 GAP 0.45 0.817073
80 9SN 0.449541 0.8
81 PR8 0.448598 0.781609
82 WAQ 0.448598 0.809524
83 YAP 0.445455 0.819277
84 IDP 0.444444 0.839506
85 RBY 0.444444 0.851852
86 ADV 0.444444 0.851852
87 NB8 0.444444 0.821429
88 48N 0.443478 0.843373
89 ARU 0.443396 0.811765
90 AFH 0.442478 0.811765
91 G5P 0.442478 0.843373
92 DAL AMP 0.442308 0.85
93 XAH 0.441441 0.772727
94 ALF ADP 0.441176 0.797619
95 ADP ALF 0.441176 0.797619
96 DND 0.439655 0.851852
97 NXX 0.439655 0.851852
98 TXD 0.439655 0.831325
99 ADP BMA 0.439252 0.839506
100 GTA 0.438596 0.857143
101 4UV 0.4375 0.819277
102 ANP MG 0.436893 0.819277
103 ADP VO4 0.436893 0.85
104 GTP 0.436893 0.841463
105 VO4 ADP 0.436893 0.85
106 OMR 0.435897 0.804598
107 LAQ 0.434783 0.813953
108 7DT 0.434343 0.896104
109 G3A 0.433628 0.843373
110 SON 0.43299 0.851852
111 FA5 0.432432 0.829268
112 YLB 0.432203 0.775281
113 FYA 0.431193 0.82716
114 YLP 0.431034 0.775281
115 CNA 0.429752 0.851852
116 7D4 0.428571 0.82716
117 TYR AMP 0.428571 0.807229
118 A3D 0.427419 0.8625
119 NAI 0.42735 0.831325
120 UP5 0.42735 0.841463
121 6V0 0.42735 0.821429
122 NAX 0.42735 0.802326
123 NIA 0.423913 0.755814
124 TXE 0.423729 0.831325
125 NAD 0.422764 0.85
126 COD 0.422764 0.788889
127 ADJ 0.421488 0.784091
128 T5A 0.421488 0.795455
129 139 0.421488 0.802326
130 IMO 0.421053 0.846154
131 YLC 0.420168 0.793103
132 AP0 0.420168 0.843373
133 C2R 0.417582 0.825
134 AMZ 0.417582 0.835443
135 4UU 0.417391 0.819277
136 A4P 0.416667 0.777778
137 4UW 0.415254 0.833333
138 GNP 0.415094 0.821429
139 MYR AMP 0.414414 0.772727
140 PGS 0.414141 0.924051
141 AV2 0.413462 0.8375
142 MGP 0.413462 0.855422
143 GP3 0.411765 0.843373
144 TYM 0.411765 0.829268
145 AHZ 0.410256 0.835294
146 DAT 0.41 0.82716
147 6G0 0.409524 0.855422
148 MGO 0.409524 0.833333
149 4TC 0.408333 0.821429
150 UPA 0.408333 0.831325
151 AYB 0.406504 0.766667
152 A2R 0.40566 0.897436
153 GCP 0.40566 0.821429
154 JB6 0.405405 0.853659
155 GNH 0.403846 0.831325
156 N6P 0.40367 0.833333
157 NAE 0.403101 0.841463
158 NAQ 0.4 0.821429
159 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: 19
This union binding pocket(no: 1) in the query (biounit: 4pxz.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0008558 0.49964 None
2 1UO4 PIH 0.001089 0.48247 None
3 4RJK PYR 0.02312 0.42227 1.50215
4 2Q8H TF4 0.002069 0.45864 2.2113
5 1O9U ADZ 0.01262 0.42005 2.57143
6 4W6Z ETF 0.02772 0.40314 3.45821
7 3SQG COM 0.0401 0.40173 3.58423
8 1RYI GOA 0.004804 0.46361 3.66492
9 2BZ1 TAU 0.009058 0.44436 4.08163
10 1SS4 GSH 0.0001644 0.54453 5.22876
11 4O8A 2OP 0.01942 0.41081 5.5794
12 1BTN I3P 0.01263 0.44459 6.60377
13 4UCC ZKW 0.04396 0.41418 7.29614
14 3TKA CTN 0.001526 0.48822 7.4928
15 1Y1A GSH 0.01187 0.44214 8.19672
16 3F81 STT 0.02333 0.40686 8.19672
17 1H8G CHT 0.0283 0.41748 9.47368
18 1NU4 MLA 0.04944 0.40418 21.6495
19 2VKL MLT 0.01933 0.41822 25.5556
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