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Receptor
PDB id Resolution Class Description Source Keywords
2PYY 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE GLUR0 LIGAND-BINDING CORE FROM NOST PUNCTIFORME IN COMPLEX WITH (L)-GLUTAMATE NOSTOC PUNCTIFORME GLUR0 LIGAND BINDING DOMAIN TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE GLUR0 LIGAND-BINDING CORE NOSTOC PUNCTIFORME IN COMPLEX WITH L-GLUTAMATE: STR DISSECTION OF THE LIGAND INTERACTION AND SUBUNIT IN J.MOL.BIOL. V. 376 308 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU A:1620;
B:2620;
C:3620;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 0.2 uM
147.129 C5 H9 N O4 C(CC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PYY 2.1 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE GLUR0 LIGAND-BINDING CORE FROM NOST PUNCTIFORME IN COMPLEX WITH (L)-GLUTAMATE NOSTOC PUNCTIFORME GLUR0 LIGAND BINDING DOMAIN TRANSPORT PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE GLUR0 LIGAND-BINDING CORE NOSTOC PUNCTIFORME IN COMPLEX WITH L-GLUTAMATE: STR DISSECTION OF THE LIGAND INTERACTION AND SUBUNIT IN J.MOL.BIOL. V. 376 308 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 2PYY Kd = 0.2 uM GLU C5 H9 N O4 C(CC(=O)O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 2PYY Kd = 0.2 uM GLU C5 H9 N O4 C(CC(=O)O)....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 1WDN Kd = 0.5 uM GLN C5 H10 N2 O3 C(CC(=O)N)....
2 4POW Kd = 0.57 uM OP1 C11 H18 N4 O5 [H]/N=C(N)....
3 5ITO Kd = 68.9 uM 6DB C9 H18 N4 O4 [H]/N=C(/N....
4 5ITP Kd = 6.1 uM 6DB C9 H18 N4 O4 [H]/N=C(/N....
5 4POX Kd = 3.7 uM 2W2 C11 H20 N4 O6 [H]/N=C(/N....
6 5OTA Kd = 4.4 uM AQQ C8 H16 N2 O4 C[C@H](C(=....
7 4PP0 - OP1 C11 H18 N4 O5 [H]/N=C(N)....
8 2Y7I - ARG C6 H15 N4 O2 C(C[C@@H](....
9 4G4P Kd = 0.13 uM GLN C5 H10 N2 O3 C(CC(=O)N)....
10 2PVU Kd = 0.49 uM LYS C6 H15 N2 O2 C(CC[NH3+]....
11 2Q2C Kd = 0.42 uM HIS C6 H10 N3 O2 c1c([nH+]c....
12 4YMX Kd = 79 nM ARG C6 H15 N4 O2 C(C[C@@H](....
13 1LST - LYS C6 H15 N2 O2 C(CC[NH3+]....
14 1LAF Kd = 14 nM ARG C6 H15 N4 O2 C(C[C@@H](....
15 5OWF Kd = 1.59 uM GLN C5 H10 N2 O3 C(CC(=O)N)....
16 1LAH Kd = 30 nM ORN C5 H12 N2 O2 C(C[C@@H](....
17 2PYY Kd = 0.2 uM GLU C5 H9 N O4 C(CC(=O)O)....
18 1HSL Kd = 0.064 uM HIS C6 H10 N3 O2 c1c([nH+]c....
19 1HPB Kd = 0.03 uM HIS C6 H10 N3 O2 c1c([nH+]c....
20 3VV5 - SLZ C5 H12 N2 O2 S C(CSC[C@@H....
21 3VVE - LYS C6 H15 N2 O2 C(CC[NH3+]....
22 3VVF - ARG C6 H15 N4 O2 C(C[C@@H](....
23 3VVD - ORN C5 H12 N2 O2 C(C[C@@H](....
24 5L9O Kd = 4 uM GOP C11 H22 N2 O8 C(CC(=O)N)....
25 4ZV1 Kd = 5.7 uM ARG C6 H15 N4 O2 C(C[C@@H](....
26 4ZV2 Kd = 1.2 mM GLN C5 H10 N2 O3 C(CC(=O)N)....
27 5ORG Kd = 9 nM 6DB C9 H18 N4 O4 [H]/N=C(/N....
28 4KQP Kd = 1.49 uM GLN C5 H10 N2 O3 C(CC(=O)N)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 GGL 1 1
2 GLU 1 1
3 DGL 1 1
4 DGN 0.62963 0.821429
5 GLN 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 NPI 0.53125 0.923077
11 HGA 0.53125 0.666667
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 NVA 0.5 0.740741
17 API 0.5 0.884615
18 DAS 0.481481 0.846154
19 ASP 0.481481 0.846154
20 TNA 0.463415 0.685714
21 DBB 0.461538 0.692308
22 ABA 0.461538 0.692308
23 DSN 0.461538 0.655172
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 C2N 0.444444 0.666667
31 CYS 0.444444 0.642857
32 NLE 0.4375 0.689655
33 2HG 0.433333 0.653846
34 S2G 0.433333 0.653846
35 ASN 0.428571 0.677419
36 26P 0.428571 0.857143
37 3GC 0.425 0.705882
38 DLY 0.424242 0.666667
39 MED 0.424242 0.625
40 MET 0.424242 0.625
41 MSE 0.424242 0.606061
42 BIX 0.418605 0.631579
43 MF3 0.416667 0.625
44 CBH 0.414634 0.774194
45 DHH 0.411765 0.851852
46 LYS 0.411765 0.645161
47 SHR 0.409091 0.774194
48 2NP 0.405405 0.71875
49 AS2 0.4 0.84
50 5OY 0.4 0.648649
51 ONH 0.4 0.611111
52 2JJ 0.4 0.648649
53 LEU 0.4 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PYY; Ligand: GLU; Similar sites found with APoc: 59
This union binding pocket(no: 1) in the query (biounit: 2pyy.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3QMN COA None
2 3QMN A3P None
3 2ISJ FMN 1.31579
4 3IL6 B83 1.75439
5 5NJI 8Z2 1.86335
6 2WYA HMG 2.19298
7 2JLD AG1 2.19298
8 4X7G 3Y8 2.63158
9 1XJD STU 2.63158
10 1GUZ NAD 2.63158
11 1X39 IDE 2.63158
12 1VJY 460 3.50877
13 1KZN CBN 3.90244
14 4PNE SAH 3.94737
15 5LP1 71H 4.38596
16 4WB6 ATP 4.38596
17 2Q8Z NUP 4.38596
18 4DYG MES 5.26316
19 1UDY CS8 5.70175
20 1UDY FAD 5.70175
21 1VJ7 GPX 5.70175
22 3I54 CMP 6.0241
23 2QCS ANP 6.14035
24 4ZTE 4RL 6.16114
25 3TXO 07U 6.57895
26 5DMZ ADP 6.57895
27 4N65 FMN 6.60377
28 6CMJ F6J 6.85358
29 1EGD FAD 7.45614
30 2YAB AMP 7.89474
31 4Q9N NAI 7.89474
32 3PFD FDA 8.77193
33 2Z7R STU 8.77193
34 5AX9 4KT 8.77193
35 1V0O INR 9.64912
36 2RAB FAD 10.5263
37 1MDC PLM 10.5263
38 3F3E LEU 10.9649
39 1WYV PLP AOA 10.9649
40 1JQI FAD 12.2807
41 3G5N PB2 12.7193
42 3KV8 FAH 15.1079
43 1O94 AMP 15.3509
44 1JV1 UD1 18.4211
45 1H0H 2MD 21.028
46 3VP6 HLD 23.2456
47 5AA4 6X4 29.8246
48 4YKI GLY 33.3333
49 1XT8 CYS 34.2105
50 2Q89 6CS 37.2807
51 6GPC ARG 38.0952
52 4DZ1 DAL 39.0351
53 2YJP CYS 40.3509
54 4C0R GDS 42.5439
55 3N26 ARG 42.9825
56 2YLN CYS 45.614
57 6H1U ASP 46.0526
58 2VHA GLU 48.2456
59 1II5 GLU 48.6842
Pocket No.: 2; Query (leader) PDB : 2PYY; Ligand: GLU; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 2pyy.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2CFC KPC 2.63158
2 5HWK BEZ 3.50877
3 2GU8 796 4.38596
4 3WQD PLP 999 4.38596
5 4WB7 ATP 4.38596
6 3LGS SAH 4.38596
7 3LGS ADE 4.38596
8 3EYA FAD 5.26316
9 5HWO HMG 5.26316
10 5T8O 76Z 5.70175
11 2WQ4 SFU 5.76923
12 4N65 AQN 6.60377
13 1UF5 CDT 7.92079
14 4L1F FAD 8.33333
15 4Y85 499 8.77193
16 1GV0 NAD 9.21053
17 5YF9 NIO 11.8421
18 2PTR 2SA 11.8421
Pocket No.: 3; Query (leader) PDB : 2PYY; Ligand: GLU; Similar sites found with APoc: 35
This union binding pocket(no: 3) in the query (biounit: 2pyy.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZX2 RAM None
2 5CAD PCA 1.31579
3 3UR0 SVR 1.75439
4 6CI9 NAP 2.19298
5 3GC8 B45 2.19298
6 5H4S RAM 2.63158
7 4ONA UW1 2.63158
8 5W4W 9WG 2.63158
9 2C6Q NDP 3.94737
10 5XLA SIA 3.94737
11 4E1O PLP PVH 4.38596
12 4BTK DTQ 4.38596
13 2VBF TPP 4.38596
14 2WU6 DKI 4.38596
15 5HRA DAS 4.38596
16 3ZLR X0B 4.43038
17 4R5M 4NO 5.26316
18 5O4J 9KH 5.70175
19 5O4J PJL 5.70175
20 5O4J SAH 5.70175
21 4BFM ANP 5.70175
22 4O67 1SY 6.57895
23 5W75 SUC 6.57895
24 2IZ1 ATR 6.57895
25 4Z87 GDP 7.01754
26 3TW1 AHN 7.01754
27 1DQS NAD 7.89474
28 5GUE GGS 8.33333
29 4H8N NDP 10.0877
30 2IV3 UDP 10.0877
31 3BRE C2E 10.5263
32 2WK9 PLP 11.4035
33 1WG8 SAM 14.0351
34 5C5H 4YB 14.4737
35 4E93 GUI 29.8246
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