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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 1443 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 1205 families.
1 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 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 5K2B - ZMA C16 H15 N7 O2 c1cc(oc1)c....
7 5IUA Ki = 1.5 nM 6DX C21 H25 N9 O c1ccc(cc1)....
8 5OLV Kd = 320 nM 9Y2 C16 H17 F2 N3 O2 S CC(C)(C)CC....
9 5IU4 Ki = 0.53 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
10 5OM1 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
11 5IUB Ki = 0.35 nM 6DV C20 H21 F2 N9 O c1cc(oc1)c....
12 5K2D - ZMA C16 H15 N7 O2 c1cc(oc1)c....
13 5VRA - ZMA C16 H15 N7 O2 c1cc(oc1)c....
14 5OM4 Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
15 5IU8 Ki = 18 nM 6DZ C15 H21 N9 O CN1CCN(CC1....
16 5MZP - CFF C8 H10 N4 O2 Cn1cnc2c1C....
17 5MZJ - TEP C7 H8 N4 O2 CN1c2c([nH....
18 5OLG Kd = 2.5 nM ZMA C16 H15 N7 O2 c1cc(oc1)c....
19 5K2A - ZMA C16 H15 N7 O2 c1cc(oc1)c....
20 5OLZ Kd = 250 pM T4E C15 H11 Cl N4 O c1ccc(cc1)....
21 4PXZ - 6AD C11 H17 N5 O10 P2 S CSc1nc(c2c....
22 5ZKC Kd = 6.4 nM 3C0 C18 H24 N O4 C[N+]1([C@....
23 5YC8 Kd = 6.4 nM 3C0 C18 H24 N O4 C[N+]1([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6AD; Similar ligands found: 174
No: Ligand ECFP6 Tc MDL keys Tc
1 6AD 1 1
2 HFD 0.655172 0.864198
3 ADP 0.642857 0.909091
4 ATP 0.58427 0.909091
5 HEJ 0.58427 0.909091
6 AQP 0.577778 0.909091
7 5FA 0.577778 0.909091
8 A2D 0.569767 0.884615
9 B4P 0.568182 0.884615
10 AP5 0.568182 0.884615
11 BA3 0.556818 0.884615
12 AVV 0.556701 0.821429
13 M33 0.555556 0.922078
14 AT4 0.544444 0.923077
15 AN2 0.544444 0.897436
16 ANP 0.542553 0.886076
17 ACQ 0.542553 0.886076
18 6YZ 0.541667 0.886076
19 CA0 0.538462 0.8625
20 AD9 0.537634 0.886076
21 ACP 0.532609 0.886076
22 APR 0.526882 0.884615
23 AR6 0.526882 0.884615
24 ADX 0.521739 0.823529
25 AGS 0.521277 0.911392
26 SAP 0.521277 0.911392
27 AMP 0.517241 0.883117
28 A 0.517241 0.883117
29 RGT 0.514286 0.875
30 PRX 0.510638 0.839506
31 TAT 0.510417 0.923077
32 T99 0.510417 0.923077
33 ITT 0.505376 0.858974
34 5AL 0.505155 0.873418
35 ADQ 0.504951 0.8625
36 ATF 0.5 0.875
37 HDV 0.5 0.839506
38 ABM 0.5 0.884615
39 IVH 0.5 0.807229
40 A22 0.5 0.897436
41 50T 0.5 0.873418
42 25L 0.495238 0.897436
43 OAD 0.495146 0.886076
44 9X8 0.495146 0.911392
45 2A5 0.494737 0.839506
46 APC 0.494737 0.875
47 71V 0.48913 0.948718
48 3OD 0.485714 0.886076
49 ME8 0.485714 0.835294
50 00A 0.485437 0.809524
51 OOB 0.480392 0.85
52 8QN 0.480392 0.873418
53 SRP 0.48 0.829268
54 GDP 0.479592 0.841463
55 7DD 0.478723 0.896104
56 PAJ 0.475728 0.833333
57 A3R 0.475728 0.831325
58 A1R 0.475728 0.831325
59 ATR 0.474227 0.883117
60 AU1 0.473684 0.886076
61 AP2 0.473118 0.875
62 A12 0.473118 0.875
63 B5M 0.472222 0.841463
64 PTJ 0.471698 0.843373
65 3UK 0.466667 0.839506
66 5SV 0.466019 0.8
67 25A 0.466019 0.884615
68 NFD 0.46281 0.809524
69 7D3 0.462366 0.82716
70 EO7 0.462366 0.747253
71 LAD 0.462264 0.790698
72 B5V 0.462264 0.829268
73 SRA 0.461538 0.886076
74 4AD 0.461538 0.841463
75 AMO 0.461538 0.851852
76 ADP PO3 0.459184 0.858974
77 PAP 0.459184 0.896104
78 2FA 0.458824 0.743902
79 B5Y 0.458716 0.841463
80 BIS 0.457944 0.853659
81 TXA 0.457944 0.875
82 1ZZ 0.457944 0.793103
83 AHX 0.457143 0.821429
84 DLL 0.457143 0.85
85 MAP 0.456311 0.864198
86 9ZD 0.451923 0.876543
87 9ZA 0.451923 0.876543
88 GAP 0.45 0.817073
89 F2R 0.45 0.795455
90 9SN 0.449541 0.8
91 PR8 0.448598 0.781609
92 WAQ 0.448598 0.809524
93 YAP 0.445455 0.819277
94 RBY 0.444444 0.851852
95 NB8 0.444444 0.821429
96 ADV 0.444444 0.851852
97 IDP 0.444444 0.839506
98 48N 0.443478 0.843373
99 ARU 0.443396 0.811765
100 AFH 0.442478 0.811765
101 G5P 0.442478 0.843373
102 DAL AMP 0.442308 0.85
103 XAH 0.441441 0.772727
104 ALF ADP 0.441176 0.797619
105 ADP ALF 0.441176 0.797619
106 NXX 0.439655 0.851852
107 TXD 0.439655 0.831325
108 DND 0.439655 0.851852
109 ADP BMA 0.439252 0.839506
110 GTA 0.438596 0.857143
111 DQV 0.438596 0.873418
112 4UV 0.4375 0.819277
113 HF7 0.436893 0.839506
114 ADP VO4 0.436893 0.85
115 VO4 ADP 0.436893 0.85
116 GTP 0.436893 0.841463
117 OMR 0.435897 0.804598
118 LAQ 0.434783 0.813953
119 7DT 0.434343 0.896104
120 G3A 0.433628 0.843373
121 SON 0.43299 0.851852
122 FA5 0.432432 0.829268
123 YLB 0.432203 0.775281
124 FYA 0.431193 0.82716
125 YLP 0.431034 0.775281
126 GA7 0.429825 0.851852
127 CNA 0.429752 0.851852
128 7D4 0.428571 0.82716
129 A3D 0.427419 0.8625
130 NAX 0.42735 0.802326
131 6V0 0.42735 0.821429
132 UP5 0.42735 0.841463
133 NAI 0.42735 0.831325
134 NIA 0.423913 0.755814
135 TXE 0.423729 0.831325
136 NAD 0.422764 0.85
137 COD 0.422764 0.788889
138 T5A 0.421488 0.795455
139 ADJ 0.421488 0.784091
140 139 0.421488 0.802326
141 IMO 0.421053 0.846154
142 YLC 0.420168 0.793103
143 AP0 0.420168 0.843373
144 C2R 0.417582 0.825
145 AMZ 0.417582 0.835443
146 4UU 0.417391 0.819277
147 A4P 0.416667 0.777778
148 80F 0.416 0.837209
149 4UW 0.415254 0.833333
150 9GM 0.415094 0.821429
151 GNP 0.415094 0.821429
152 MYR AMP 0.414414 0.772727
153 PGS 0.414141 0.924051
154 AV2 0.413462 0.8375
155 MGP 0.413462 0.855422
156 TYM 0.411765 0.829268
157 GP3 0.411765 0.843373
158 AHZ 0.410256 0.835294
159 DAT 0.41 0.82716
160 MGO 0.409524 0.833333
161 6G0 0.409524 0.855422
162 4TC 0.408333 0.821429
163 UPA 0.408333 0.831325
164 AYB 0.406504 0.766667
165 A2R 0.40566 0.897436
166 GCP 0.40566 0.821429
167 JB6 0.405405 0.853659
168 LMS 0.404255 0.781609
169 GNH 0.403846 0.831325
170 N6P 0.40367 0.833333
171 NAE 0.403101 0.841463
172 NAQ 0.4 0.821429
173 2SA 0.4 0.851852
174 TYR AMP 0.4 0.797619
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: 24
This union binding pocket(no: 1) in the query (biounit: 4pxz.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4F4S EFO None
2 3TDC 0EU 1.71674
3 4I90 CHT 1.9802
4 1ZED PNP 2.36052
5 4TVD BGC 2.57511
6 2GWH PCI 2.68456
7 5LX9 OLB 3.52113
8 4ZGM 32M 4.91803
9 5LWY OLB 5.13699
10 6CGN DA 5.36481
11 1GEG GLC 6.25
12 4UCC ZKW 7.29614
13 1R6N 434 9.00474
14 3N7S 3N7 9.375
15 3F8C HT1 15.873
16 5UGW GSH 17.1429
17 2Y69 CHD 19.7674
18 5Z84 CHD 20
19 5W97 CHD 20
20 5ZCO CHD 20
21 1NU4 MLA 21.6495
22 5M36 9SZ 26.3158
23 5C1M CLR 32.7703
24 4OGQ 2WD 38.7097
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