Receptor
PDB id Resolution Class Description Source Keywords
3OEN 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF GLUN2D LIGAND-BINDING CORE IN COMPLEX W GLUTAMATE RATTUS NORVEGICUS ION CHANNEL L-GLUTAMATE DISULFIDE BONDS TRANSPORT PROTEIN
Ref.: LIGAND-SPECIFIC DEACTIVATION TIME COURSE OF GLUN1/G NMDA RECEPTORS. NAT COMMUN V. 2 294 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU A:1001;
Valid;
none;
submit data
147.129 C5 H9 N O4 C(CC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3OEN 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF GLUN2D LIGAND-BINDING CORE IN COMPLEX W GLUTAMATE RATTUS NORVEGICUS ION CHANNEL L-GLUTAMATE DISULFIDE BONDS TRANSPORT PROTEIN
Ref.: LIGAND-SPECIFIC DEACTIVATION TIME COURSE OF GLUN1/G NMDA RECEPTORS. NAT COMMUN V. 2 294 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 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)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 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)....
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: GLU; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU 1 1
2 DGL 1 1
3 GGL 1 1
4 GLN 0.62963 0.821429
5 DGN 0.62963 0.821429
6 ONL 0.586207 0.821429
7 UN1 0.566667 0.96
8 11C 0.566667 0.96
9 HCS 0.555556 0.714286
10 HGA 0.53125 0.666667
11 NPI 0.53125 0.923077
12 HSE 0.518519 0.758621
13 DAB 0.518519 0.666667
14 MEQ 0.515152 0.71875
15 3O3 0.513514 0.727273
16 API 0.5 0.884615
17 NVA 0.5 0.740741
18 ASP 0.481481 0.846154
19 DAS 0.481481 0.846154
20 TNA 0.463415 0.685714
21 ABA 0.461538 0.692308
22 DSN 0.461538 0.655172
23 DBB 0.461538 0.692308
24 SER 0.461538 0.655172
25 RGP 0.459459 0.648649
26 ORN 0.451613 0.689655
27 HOZ 0.451613 0.666667
28 AE5 0.447368 0.727273
29 DCY 0.444444 0.642857
30 CYS 0.444444 0.642857
31 C2N 0.444444 0.666667
32 NLE 0.4375 0.689655
33 S2G 0.433333 0.653846
34 2HG 0.433333 0.653846
35 ASN 0.428571 0.677419
36 26P 0.428571 0.857143
37 3GC 0.425 0.705882
38 MET 0.424242 0.625
39 MSE 0.424242 0.606061
40 DLY 0.424242 0.666667
41 MED 0.424242 0.625
42 BIX 0.418605 0.631579
43 MF3 0.416667 0.625
44 CBH 0.414634 0.774194
45 LYS 0.411765 0.645161
46 DHH 0.411765 0.851852
47 SHR 0.409091 0.774194
48 2NP 0.405405 0.71875
49 LEU 0.4 0.642857
50 5OY 0.4 0.648649
51 AS2 0.4 0.84
52 2JJ 0.4 0.648649
53 ONH 0.4 0.611111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3OEN; Ligand: GLU; Similar sites found: 73
This union binding pocket(no: 1) in the query (biounit: 3oen.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NOJ PYR 0.02124 0.40905 1.2605
2 1VBO MAN 0.00646 0.42366 1.34228
3 1VBO MAN MAN MAN 0.007409 0.42008 1.34228
4 3CV2 OXL 0.02455 0.40526 1.3986
5 2W58 ADP 0.008257 0.42288 1.9802
6 4L80 OXL 0.02507 0.405 2.0979
7 5NE2 DGL 0.008925 0.41155 2.15827
8 1GXU 2HP 0.007056 0.42514 2.1978
9 4FWE FAD 0.0201 0.42486 2.44755
10 1T8U UAP SGN IDS SGN 0.01956 0.42095 2.57353
11 1OIV GDP 0.01167 0.41691 2.6178
12 4CNK FAD 0.03228 0.41223 2.7972
13 3I54 CMP 0.01319 0.40011 2.81124
14 5O4J PJL 0.03367 0.40363 2.91971
15 5O4J 9KH 0.04007 0.40074 2.91971
16 5O4J SAH 0.04007 0.40074 2.91971
17 2ZJ3 G6P 0.005071 0.42803 3.14685
18 2POC BG6 0.003638 0.40657 3.14685
19 1YY5 FAD 0.0355 0.41253 3.4965
20 2F5X ASP 0.009647 0.41101 3.4965
21 1H82 GZZ 0.04219 0.41874 3.84615
22 1SO0 GAL 0.002748 0.41433 3.84615
23 1MOQ GLP 0.00546 0.42458 4.1958
24 1VHD NAP 0.02694 0.40754 4.1958
25 1O2D NAP 0.03157 0.40508 4.1958
26 1G6H ADP 0.02088 0.4007 4.28016
27 5E5U MLI 0.01087 0.42289 4.52261
28 2DVZ GLU 0.005247 0.41431 4.54545
29 2B8W ALF 5GP 0.02338 0.40043 4.8951
30 3KV8 FAH 0.02066 0.43389 5.03597
31 1D8C GLV 0.009349 0.43982 5.24476
32 5EYP GTP 0.01692 0.41169 5.24476
33 3HVJ 705 0.009068 0.43732 5.42986
34 1F6B GDP 0.0114 0.40089 5.55556
35 4LZJ 22H 0.02179 0.40341 5.94406
36 4PPF FLC 0.007045 0.41968 6.29371
37 1JJ7 ADP 0.02028 0.40114 6.92308
38 3JUC PCA 0.006738 0.41706 7.18954
39 1PI5 SM2 0.02734 0.41939 7.69231
40 2AWN ADP 0.01521 0.40408 7.69231
41 3AD8 NAD 0.03795 0.40197 8.37438
42 4KQ6 DLZ 0.009003 0.40335 9.49721
43 4C0R GDS 0.001511 0.45915 9.67742
44 2GUC MAN 0.001361 0.43006 10.6557
45 2HYR BGC GLC 0.001452 0.41886 10.6557
46 2NU5 NAG 0.002017 0.411 10.6557
47 1J0D 5PA 0.0232 0.40479 11.1888
48 2VOH CIT 0.002824 0.41011 11.5385
49 4HSU FAD 0.02045 0.42529 12.9032
50 4GUT FAD 0.02757 0.41999 12.9032
51 3UWV 2PG 0.003243 0.43932 14.5594
52 1XT8 CYS 0.0001103 0.46622 18.5315
53 2Q89 6CS 0.006565 0.4066 19.8444
54 3N26 ARG 0.001998 0.43389 23.9837
55 4DZ1 DAL 0.00001833 0.5551 26.2548
56 2VHA GLU 0.00008043 0.48871 29.021
57 2YJP CYS 0.00007124 0.51964 29.3706
58 2Y7I ARG 0.005241 0.41434 32.3144
59 4G4P GLN 0.0001725 0.46749 32.377
60 1II5 GLU 0.00001142 0.50717 32.618
61 4POW OP1 0.0005318 0.41122 32.8302
62 2Q2A ARG 0.0003213 0.47379 33.8235
63 4YMX ARG 0.002122 0.43267 33.8462
64 1LAF ARG 0.0009125 0.46617 35.2941
65 2YLN CYS 0.01163 0.40787 35.3357
66 3VV5 SLZ 0.002984 0.42576 35.7692
67 4KQP GLN 0.00006367 0.47373 36.6379
68 1WDN GLN 0.0004872 0.46848 38.0531
69 1HSL HIS 0.00001492 0.50122 39.916
70 4YKI GLY 0.0000003974 0.56636 43.3594
71 5EHS 2JJ 0.001305 0.42335 45.8955
72 5EHS 5OY 0.001305 0.42335 45.8955
73 4ZV1 ARG 0.0001544 0.49237 48.927
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