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Receptor
PDB id Resolution Class Description Source Keywords
4XNV 2.2 Å NON-ENZYME: OTHER THE HUMAN P2Y1 RECEPTOR IN COMPLEX WITH BPTU HOMO SAPIENS, CLOSTRIDIUM PASTEURIANUMORGANISM_COMMON: HUMAN HUMAN P2Y1 RECEPTOR G PROTEIN COUPLED RECEPTOR PLATELET ACMEMBRANE PROTEIN INHIBITOR COMPLEX TRANSPORT PROTEIN-INHICOMPLEX PSI-BIOLOGY
Ref.: TWO DISPARATE LIGAND-BINDING SITES IN THE HUMAN P2Y RECEPTOR NATURE V. 520 317 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
Y01 A:1103;
A:1104;
A:1105;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
486.726 C31 H50 O4 CC(C)...
1PE A:1114;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
OLC A:1113;
A:1110;
A:1109;
A:1108;
A:1112;
A:1111;
A:1107;
A:1106;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
356.54 C21 H40 O4 CCCCC...
ZN A:1115;
Invalid;
none;
submit data
65.409 Zn [Zn+2...
CLR A:1102;
Invalid;
none;
submit data
386.654 C27 H46 O CC(C)...
BUR A:1101;
Valid;
none;
Ki = 161 nM
445.434 C23 H22 F3 N3 O3 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XNV 2.2 Å NON-ENZYME: OTHER THE HUMAN P2Y1 RECEPTOR IN COMPLEX WITH BPTU HOMO SAPIENS, CLOSTRIDIUM PASTEURIANUMORGANISM_COMMON: HUMAN HUMAN P2Y1 RECEPTOR G PROTEIN COUPLED RECEPTOR PLATELET ACMEMBRANE PROTEIN INHIBITOR COMPLEX TRANSPORT PROTEIN-INHICOMPLEX PSI-BIOLOGY
Ref.: TWO DISPARATE LIGAND-BINDING SITES IN THE HUMAN P2Y RECEPTOR NATURE V. 520 317 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4XNV Ki = 161 nM BUR C23 H22 F3 N3 O3 CC(C)(C)c1....
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 4XNV Ki = 161 nM BUR C23 H22 F3 N3 O3 CC(C)(C)c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4XNV Ki = 161 nM BUR C23 H22 F3 N3 O3 CC(C)(C)c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BUR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BUR 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XNV; Ligand: BUR; Similar sites found with APoc: 184
This union binding pocket(no: 1) in the query (biounit: 4xnv.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1UO4 PIH None
3 1XX4 BAM 1.14943
4 2WH8 II2 1.21065
5 4OHU 2TK 1.38408
6 4OHU NAD 1.38408
7 4QHP 32Q 1.42518
8 5B0I BOG 1.42518
9 4UNR QZE 1.42857
10 3QLM PLM 1.6129
11 2B96 ANN 1.62602
12 6DQU GLY ILE ILE ASN THR LEU 1.66271
13 2X5W K2B 1.81818
14 4O1Z MXM 1.90024
15 6EQ8 BQZ 1.90024
16 2XSU PIE 1.92308
17 1N4H REA 1.9305
18 4DXJ IPE 1.9337
19 4DXJ 0M9 1.9337
20 5CXI 5TW 1.97044
21 1NQ7 ARL 2.04918
22 1U8V FAD 2.13777
23 4IWN GEK 2.18341
24 2VAP GDP 2.1978
25 2YOO K2B 2.2113
26 1S17 GNR 2.22222
27 5AZC PGT 2.33333
28 4P6X HCY 2.35294
29 5G3N X28 2.3622
30 5MKG C2E 2.3622
31 1PG4 PRX 2.3753
32 1PG4 COA 2.3753
33 3MDV CL6 2.3753
34 1TMX HGX 2.38908
35 5HCY 60D 2.41692
36 3OGN 3OG 2.41935
37 4DK7 0KS 2.42915
38 3W54 RNB 2.43161
39 3VC1 SAH 2.5641
40 3VC1 GST 2.5641
41 4XVX P33 FDA 2.57069
42 4XVX P6G FDA 2.57069
43 4BNU 9KQ 2.60223
44 4ITU 1HS 2.60223
45 3SQP FAD 2.61283
46 5FWA J7C 2.61283
47 4PFC 2QX 2.61283
48 2BVL GLC 2.61283
49 2BVL UDP 2.61283
50 1XAP TTB 2.62172
51 3KMZ EQO 2.63158
52 4EKQ NPO 2.6738
53 5DEY 59T 2.6936
54 3E7O 35F 2.77778
55 5K7K 6RJ 2.85036
56 2UUU FAD 2.85036
57 2UUU PL3 2.85036
58 1ZSQ PIB 2.85036
59 4MRP GSH 2.85036
60 2XCG XCG 2.85036
61 5IKH 6BW 2.85036
62 4IGH FMN 2.95699
63 4IGH 1EA 2.95699
64 4IGH ORO 2.95699
65 2LBD REA 2.99625
66 6AYI C3G 3.01508
67 6G5J EM8 3.0303
68 2C0U FAD NBT 3.08789
69 3D9F N6C 3.08789
70 4DJA FAD 3.08789
71 4DJA DLZ 3.08789
72 4P6W MOF 3.1746
73 1PVN MZP 3.19149
74 4E2J MOF 3.2
75 3OU2 SAH 3.21101
76 1HG4 LPP 3.22581
77 5UFS 1TA 3.22581
78 1FK5 OLA 3.22581
79 3G4G D71 3.32542
80 4QOM PYG 3.32542
81 5OLK DTP 3.32542
82 1FCZ 156 3.40426
83 5DX3 EST 3.44828
84 5DXG EST 3.44828
85 5WGD EST 3.44828
86 5HYR EST 3.48837
87 2QA8 GEN 3.48837
88 5ICK FEZ 3.49345
89 4MG7 27H 3.52941
90 4MG9 27K 3.52941
91 4MGB XDH 3.52941
92 5AAV GW5 3.57143
93 3UUD EST 3.58566
94 3RY9 1CA 3.6
95 5BVE 4VG 3.60111
96 2NU8 COA 3.60825
97 3I54 CMP 3.61446
98 2QE4 JJ3 3.62903
99 3ZS7 ATP 3.66667
100 2UXI G50 3.80952
101 5LJ0 6XX 3.84615
102 5JKG 6LF 3.85852
103 1OW4 2AN 3.87597
104 6BQ6 TER 3.92749
105 5L4L 7OX 3.94737
106 4XB4 45D 3.94737
107 3KYQ DPV 4.0201
108 5ECP ATP 4.038
109 5ECP MET 4.038
110 5ECP JAA 4.038
111 2ZXG S23 4.038
112 2ZCQ B65 4.09556
113 5OWC AYZ 4.09836
114 2R75 01G 4.14201
115 4HBM 0Y7 4.16667
116 2J7T 274 4.30464
117 5SYN 71T 4.329
118 5IXK 6EW 4.38596
119 2VL8 CTS 4.51306
120 2VL8 UDP 4.51306
121 5MWY YNU 4.59016
122 4HEE 14R 4.60993
123 1QV1 CZH 4.61538
124 4R6W SAH 4.65116
125 3V49 PK0 4.88722
126 3SHZ 5CO 4.89914
127 6AYH C3G 4.97512
128 4UDB CV7 5.14706
129 4H07 IPH 5.19481
130 1POC GEL 5.22388
131 5IM3 DTP 5.22565
132 5BV6 35G 5.26316
133 3FAL LO2 5.3719
134 5HCV 60R 5.44747
135 5TWO 7MV 5.51471
136 1DKF BMS 5.5794
137 6CHP F0Y 5.59006
138 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 5.72917
139 1AOE NDP 5.72917
140 1AOE GW3 5.72917
141 5GPG RAP 5.98291
142 3KPX CZH 6.06061
143 1H9G COA MYR 6.17284
144 3RDE OYP 6.17577
145 1DMH LIO 6.75241
146 4NAT ADP 6.875
147 4NAT 2W5 6.875
148 1UHK CZN 7.32984
149 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.44681
150 1YUC EPH 7.45098
151 5LWY OLB 7.53425
152 1MID LAP 7.69231
153 2EW5 Y12 7.73481
154 5NTW 98N 7.7821
155 4J26 EST 7.91667
156 4J24 EST 7.91667
157 3OLL EST 7.91667
158 3KP6 SAL 7.94702
159 6APV 3L4 8.33333
160 6BMS PLM 8.5044
161 5LX9 OLB 8.80282
162 2QM9 TDZ 9.03226
163 3ET1 ET1 9.62199
164 3D78 NBB 10.084
165 4URN NOV 10.2222
166 3R1V AZB 11.0236
167 4V1F BQ1 11.6279
168 5Z84 PGV 12.5
169 5ZCO PGV 12.5
170 2DYR PGV 12.5
171 5Z84 CHD 12.5
172 5W97 CHD 12.5
173 5Z84 TGL 12.5
174 5ZCO CHD 12.5
175 5XJ8 NKO 12.9353
176 5U9J GER 13.6095
177 1G27 BB1 13.6905
178 6B04 C6J 17.3021
179 4O4Z N2O 17.5325
180 5FKP 6UL 18.1818
181 6C1R EFD 20.6651
182 2QQC AG2 22.6415
183 1N13 AG2 23.0769
184 3GN8 DEX 28.5714
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