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 1256 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 1068 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 922 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: 112
This union binding pocket(no: 1) in the query (biounit: 4xnv.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WH8 II2 0.01964 0.40078 1.21065
2 4OHU NAD 0.02808 0.4311 1.38408
3 4OHU 2TK 0.02808 0.4311 1.38408
4 4QHP 32Q 0.009563 0.42821 1.42518
5 2B96 ANN 0.009104 0.4334 1.62602
6 2X5W K2B 0.002743 0.46782 1.81818
7 1N4H REA 0.02085 0.41389 1.9305
8 4DXJ IPE 0.02669 0.42096 1.9337
9 4DXJ 0M9 0.0243 0.42096 1.9337
10 4IWN GEK 0.03155 0.40481 2.18341
11 2VAP GDP 0.02684 0.42033 2.1978
12 1S17 GNR 0.007782 0.42139 2.22222
13 4ZOM 4Q3 0.04955 0.41123 2.22222
14 4P6X HCY 0.01965 0.41487 2.35294
15 5G3N X28 0.02175 0.41083 2.3622
16 5MKG C2E 0.02909 0.40735 2.3622
17 3MDV CL6 0.04191 0.40575 2.3753
18 5HCY 60D 0.01885 0.44009 2.41692
19 3OGN 3OG 0.01442 0.41325 2.41935
20 3W54 RNB 0.01383 0.4145 2.43161
21 3VC1 GST 0.03205 0.41593 2.5641
22 3VC1 SAH 0.03205 0.41593 2.5641
23 4XVX P33 FDA 0.02354 0.42468 2.57069
24 4XVX P6G FDA 0.02819 0.41924 2.57069
25 4BNU 9KQ 0.0115 0.42295 2.60223
26 4ITU 1HS 0.02372 0.4225 2.60223
27 3SQP FAD 0.04732 0.45056 2.61283
28 4PFC 2QX 0.04852 0.4033 2.61283
29 2BVL UDP 0.03238 0.40302 2.61283
30 2BVL GLC 0.03238 0.40302 2.61283
31 1XAP TTB 0.02029 0.41351 2.62172
32 3KMZ EQO 0.01006 0.43596 2.63158
33 4EKQ NPO 0.009855 0.41317 2.6738
34 3E7O 35F 0.04 0.40665 2.77778
35 5K7K 6RJ 0.004437 0.45338 2.85036
36 2UUU PL3 0.02854 0.42963 2.85036
37 2UUU FAD 0.02854 0.42963 2.85036
38 1ZSQ PIB 0.01125 0.41518 2.85036
39 2XCG XCG 0.04787 0.40731 2.85036
40 5IKH 6BW 0.04138 0.40318 2.85036
41 4IGH 1EA 0.03325 0.43648 2.95699
42 4IGH FMN 0.03325 0.43648 2.95699
43 4IGH ORO 0.03325 0.43648 2.95699
44 2LBD REA 0.01359 0.42302 2.99625
45 2C0U FAD NBT 0.01313 0.44009 3.08789
46 4DJA FAD 0.04574 0.41999 3.08789
47 4DJA DLZ 0.04574 0.41999 3.08789
48 1HG4 LPP 0.01447 0.42545 3.22581
49 3G4G D71 0.005656 0.44435 3.32542
50 4QOM PYG 0.01033 0.42753 3.32542
51 1FCZ 156 0.01549 0.41503 3.40426
52 5DX3 EST 0.01572 0.4075 3.44828
53 5DXG EST 0.01815 0.40372 3.44828
54 5HYR EST 0.01621 0.40914 3.48837
55 2QA8 GEN 0.01803 0.40654 3.48837
56 4MG9 27K 0.01393 0.40253 3.52941
57 4MGB XDH 0.02368 0.40246 3.52941
58 3UUD EST 0.01509 0.41093 3.58566
59 3I54 CMP 0.01313 0.41864 3.61446
60 4UY1 TJM 0.007376 0.42899 3.81679
61 5LJ0 6XX 0.03797 0.40014 3.84615
62 5JKG 6LF 0.03942 0.41025 3.85852
63 1OW4 2AN 0.01055 0.41681 3.87597
64 5L4L 7OX 0.01897 0.43644 3.94737
65 4XB4 45D 0.02332 0.41026 3.94737
66 5ECP MET 0.007447 0.45089 4.038
67 5ECP JAA 0.007447 0.45089 4.038
68 5ECP ATP 0.008014 0.45089 4.038
69 2ZXG S23 0.01017 0.43335 4.038
70 2ZCQ B65 0.03815 0.4159 4.09556
71 2R75 01G 0.03715 0.40926 4.14201
72 4HBM 0Y7 0.02483 0.43203 4.16667
73 5SYN 71T 0.01564 0.4134 4.329
74 5IXK 6EW 0.03006 0.40516 4.38596
75 2VL8 CTS 0.01707 0.4172 4.51306
76 2VL8 UDP 0.02182 0.41041 4.51306
77 4HEE 14R 0.01209 0.42392 4.60993
78 1QV1 CZH 0.02657 0.41171 4.61538
79 4R6W SAH 0.04537 0.40425 4.65116
80 3V49 PK0 0.01909 0.4107 4.88722
81 3SHZ 5CO 0.0128 0.40792 4.89914
82 4H07 IPH 0.02699 0.41518 5.19481
83 5BV6 35G 0.005736 0.43995 5.26316
84 3FAL LO2 0.03408 0.41419 5.3719
85 5TWO 7MV 0.02172 0.40744 5.51471
86 1DKF BMS 0.01163 0.43438 5.5794
87 5LYH 7B8 0.03926 0.40362 5.69948
88 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 0.0174 0.43084 5.72917
89 1AOE NDP 0.04123 0.41912 5.72917
90 1AOE GW3 0.04123 0.41912 5.72917
91 5GPG RAP 0.01943 0.42018 5.98291
92 3RDE OYP 0.04427 0.40036 6.17577
93 4PJT 2YQ 0.03644 0.40585 6.21622
94 5IR4 ZPE 0.01793 0.44121 6.65083
95 1DMH LIO 0.04016 0.40954 6.75241
96 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.03486 0.41376 7.44681
97 1YUC EPH 0.02375 0.41016 7.45098
98 5LWY OLB 0.02863 0.40019 7.53425
99 2EW5 Y12 0.006697 0.42714 7.73481
100 4J26 EST 0.01477 0.40886 7.91667
101 4J24 EST 0.01491 0.40821 7.91667
102 3OLL EST 0.01907 0.40544 7.91667
103 3KP6 SAL 0.002464 0.42828 7.94702
104 2QM9 TDZ 0.03203 0.40001 9.03226
105 3ET1 ET1 0.0115 0.42256 9.62199
106 3D78 NBB 0.02796 0.41887 10.084
107 4URN NOV 0.01291 0.40166 10.2222
108 3R1V AZB 0.04323 0.40062 11.0236
109 2DYR PGV 0.01396 0.43552 12.5
110 5FKP 6UL 0.03437 0.40678 18.1818
111 1N13 AG2 0.01392 0.40288 23.0769
112 3GN8 DEX 0.0301 0.40277 28.5714
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