Receptor
PDB id Resolution Class Description Source Keywords
2RC9 1.96 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE NR3A LIGAND BINDING CORE COMPLEX WI 1.96 ANGSTROM RESOLUTION RATTUS NORVEGICUS MEMBRANE PROTEIN CELL JUNCTION GLYCOPROTEIN ION TRANSPORTCHANNEL MAGNESIUM POSTSYNAPTIC CELL MEMBRANE RECEPTOR STRANSMEMBRANE TRANSPORT
Ref.: MOLECULAR MECHANISM OF LIGAND RECOGNITION BY NR3 SU GLUTAMATE RECEPTORS. EMBO J. V. 27 2158 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1AC A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
101.104 C4 H7 N O2 C1CC1...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RC8 1.45 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE NR3A LIGAND BINDING CORE COMPLEX WI SERINE AT 1.45 ANGSTROM RESOLUTION RATTUS NORVEGICUS MEMBRANE PROTEIN CELL JUNCTION GLYCOPROTEIN ION TRANSPORTCHANNEL MAGNESIUM POSTSYNAPTIC CELL MEMBRANE RECEPTOR STRANSMEMBRANE TRANSPORT
Ref.: MOLECULAR MECHANISM OF LIGAND RECOGNITION BY NR3 SU GLUTAMATE RECEPTORS. EMBO J. V. 27 2158 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 2RC9 - 1AC C4 H7 N O2 C1CC1(C(=O....
2 2RC8 - DSN C3 H7 N O3 C([C@H](C(....
3 2RC7 - GLY C2 H5 N O2 C(C(=O)O)N
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 2RC9 - 1AC C4 H7 N O2 C1CC1(C(=O....
2 2RC8 - DSN C3 H7 N O3 C([C@H](C(....
3 2RC7 - GLY C2 H5 N O2 C(C(=O)O)N
4 2RCB - DSN C3 H7 N O3 C([C@H](C(....
5 2RCA Kd = 16.4 nM GLY C2 H5 N O2 C(C(=O)O)N
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 3OEM - OEM C5 H9 N O4 CN[C@H](CC....
2 3OEN - GLU C5 H9 N O4 C(CC(=O)O)....
3 3OEK - ASP C4 H7 N O4 C([C@@H](C....
4 4JWY - 1N4 C8 H13 N3 O3 CCCc1cnn(c....
5 3OEL - DGL C5 H9 N O4 C(CC(=O)O)....
6 4JWX - 1N4 C8 H13 N3 O3 CCCc1cnn(c....
7 2A5S - GLU C5 H9 N O4 C(CC(=O)O)....
8 2RC9 - 1AC C4 H7 N O2 C1CC1(C(=O....
9 2RC8 - DSN C3 H7 N O3 C([C@H](C(....
10 2RC7 - GLY C2 H5 N O2 C(C(=O)O)N
11 2RCB - DSN C3 H7 N O3 C([C@H](C(....
12 2RCA Kd = 16.4 nM GLY C2 H5 N O2 C(C(=O)O)N
13 1Y20 Ki = 4.8 uM 1AC C4 H7 N O2 C1CC1(C(=O....
14 1PB7 - GLY C2 H5 N O2 C(C(=O)O)N
15 1Y1Z Ki = 0.831 mM 192 C5 H9 N O2 C1CC(C1)(C....
16 1PB8 Ki = 7.02 uM DSN C3 H7 N O3 C([C@H](C(....
17 1Y1M Ki = 15.3 mM AC5 C6 H11 N O2 C1CCC(C1)(....
18 1PBQ Ki = 0.54 uM DK1 C10 H5 Cl2 N O3 c1c(cc(c2c....
19 1PB9 Ki = 241 uM 4AX C3 H6 N2 O2 C1[C@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1AC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 1AC 1 1
2 192 0.777778 0.888889
3 AC5 0.7 0.8
4 C5A 0.448276 0.774194
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2RC8; Ligand: DSN; Similar sites found: 81
This union binding pocket(no: 1) in the query (biounit: 2rc8.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NY4 SMX 0.01369 0.40419 1.50943
2 3G35 F13 0.006292 0.43626 1.52091
3 4NTC FAD 0.04081 0.41785 1.70068
4 1E19 ADP 0.02399 0.40179 1.70068
5 4YNM SAM 0.01139 0.41438 1.76991
6 2ZJ3 G6P 0.00224 0.46141 2.04082
7 1QFY FAD 0.01818 0.42603 2.04082
8 1QFY NAP 0.01818 0.42603 2.04082
9 2J4K U5P 0.02521 0.42389 2.21239
10 4N9I PCG 0.02772 0.42884 2.38095
11 4K91 SIN 0.002829 0.40433 2.38095
12 4LZJ 22H 0.03569 0.40352 2.38095
13 1ZUW DGL 0.01345 0.40885 2.57353
14 2POC BG6 0.001233 0.46708 2.72109
15 2R42 FPS 0.04395 0.41677 2.72109
16 5NE2 DGL 0.003165 0.41959 2.8777
17 3DRG ARG PRO PRO GLY PHE SER PRO PHE ALA 0.003967 0.47501 3.06122
18 3F3E LEU 0.02309 0.41723 3.06122
19 3QF7 ANP 0.03126 0.40397 3.06122
20 2GZM DGL 0.01242 0.40144 3.37079
21 3Q9T FAY 0.004978 0.46236 3.40136
22 4TMZ GSP 0.0299 0.40309 3.40136
23 3EFS BTN 0.03601 0.40016 3.43348
24 4AMV F6R 0.008367 0.41903 3.7415
25 3HVJ 705 0.005129 0.46343 4.0724
26 1ME8 RVP 0.02782 0.41221 4.08163
27 1GQ2 NAP 0.03979 0.40412 4.08163
28 1WK9 TSB 0.008639 0.42686 4.10959
29 4XVX P33 FDA 0.02584 0.4205 4.42177
30 4LEB THR THR THR THR THR THR THR 0.009872 0.40301 4.42177
31 3T2C 13P 0.02002 0.41548 4.7619
32 2Q89 6CS 0.002303 0.43064 5.05837
33 1P3D UMA 0.02135 0.41301 5.10204
34 4J56 FAD 0.01294 0.44678 5.26316
35 4ZTE 4RL 0.004213 0.44414 5.44218
36 3WBZ ATP 0.003615 0.43553 5.53506
37 1USF FMN 0.04801 0.40122 5.61798
38 2YLN CYS 0.006237 0.40437 5.65371
39 2WK9 PLG 0.007128 0.4467 6.80272
40 2WK9 PLP 0.00756 0.44362 6.80272
41 2YJP CYS 0.000001045 0.55557 7.2165
42 2IVF MD1 0.02659 0.41578 7.48299
43 3UWV 2PG 0.02203 0.40765 8.04598
44 2C1X UDP 0.02687 0.41495 8.16327
45 2UUU PL3 0.01528 0.45291 8.84354
46 2UUU FAD 0.01297 0.45291 8.84354
47 3TD3 GLY 0.00565 0.41787 8.94309
48 5KVA SAM 0.02141 0.41065 8.99281
49 5D6J ATP 0.02218 0.40552 9.45946
50 5MW8 ATP 0.0259 0.404 9.52381
51 4DZ1 DAL 0.0001209 0.47977 9.65251
52 3RK1 ATP 0.02123 0.40037 9.70464
53 5JE0 SAH 0.04537 0.40232 9.7166
54 5JE0 AZ8 0.04537 0.40232 9.7166
55 1MOQ GLP 0.004004 0.44484 10.5442
56 1H0H 2MD 0.006786 0.44579 11.6822
57 1PKX XMP 0.01842 0.4104 11.9048
58 5DJ3 5DK 0.02057 0.40287 11.9048
59 4WQM FAD 0.02135 0.4091 13.2653
60 1XT8 CYS 0.000001482 0.59848 14.0411
61 4C0R GDS 0.002553 0.45479 14.9194
62 3ZEU AGS 0.01708 0.41044 15.6463
63 3AB4 THR 0.01736 0.40033 16.8539
64 3HUN ZZ7 0.01222 0.4074 19.0476
65 4POW OP1 0.0002479 0.5004 22.2642
66 2VHA GLU 0.0000006532 0.62993 25.4355
67 1HSL HIS 0.00001149 0.54759 28.9916
68 1II5 GLU 0.000000711 0.61471 29.1845
69 3VV5 SLZ 0.0004782 0.41368 32.6923
70 2Y7I ARG 0.003503 0.4271 33.1878
71 2Q2A ARG 0.00008559 0.52676 36.3971
72 3N26 ARG 0.003035 0.43254 36.9919
73 4G4P GLN 0.00002975 0.54157 37.2951
74 1LAF ARG 0.0008592 0.47274 37.395
75 3ZIA ATP 0.02032 0.40147 38.0952
76 4YKI GLY 0.000000008938 0.70984 40.2344
77 4KQP GLN 0.00001941 0.54291 42.6724
78 4ZV1 ARG 0.00003518 0.53792 44.206
79 1WDN GLN 0.00002872 0.46813 45.1327
80 5EHS 5OY 0.00007562 0.41856 45.1493
81 5EHS 2JJ 0.00007562 0.41856 45.1493
Pocket No.: 2; Query (leader) PDB : 2RC8; Ligand: DSN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2rc8.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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