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Receptor
PDB id Resolution Class Description Source Keywords
1ZUW 1.75 Å EC: 5.1.1.3 CRYSTAL STRUCTURE OF B.SUBTILIS GLUTAMATE RACEMASE (RACE) WI BACILLUS SUBTILIS GLUTAMATE RACEMASE; (R)-GLUTAMATE; PEPTIDOGLYCAN BIOSYNTHESIISOMERASE
Ref.: SUBSTRATE-INDUCED CONFORMATIONAL CHANGES IN BACILLU SUBTILIS GLUTAMATE RACEMASE AND THEIR IMPLICATIONS DISCOVERY STRUCTURE V. 13 1707 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DGL A:1301;
B:2301;
C:3301;
Valid;
Valid;
Valid;
none;
none;
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
1ZUW 1.75 Å EC: 5.1.1.3 CRYSTAL STRUCTURE OF B.SUBTILIS GLUTAMATE RACEMASE (RACE) WI BACILLUS SUBTILIS GLUTAMATE RACEMASE; (R)-GLUTAMATE; PEPTIDOGLYCAN BIOSYNTHESIISOMERASE
Ref.: SUBSTRATE-INDUCED CONFORMATIONAL CHANGES IN BACILLU SUBTILIS GLUTAMATE RACEMASE AND THEIR IMPLICATIONS DISCOVERY STRUCTURE V. 13 1707 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1ZUW - DGL C5 H9 N O4 C(CC(=O)O)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1ZUW - DGL C5 H9 N O4 C(CC(=O)O)....
2 2GZM - DGL C5 H9 N O4 C(CC(=O)O)....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2JFV - FLC C6 H5 O7 C(C(=O)[O-....
2 2JFQ - DGL C5 H9 N O4 C(CC(=O)O)....
3 2DWU - DGL C5 H9 N O4 C(CC(=O)O)....
4 2JFO - DGL C5 H9 N O4 C(CC(=O)O)....
5 2VVT ic50 = 5.8 uM I24 C22 H28 F2 N6 O2 CCCCOc1nc(....
6 2JFP - DGL C5 H9 N O4 C(CC(=O)O)....
7 2OHV Ki = 16 nM NHL C16 H17 N O4 c1ccc2cc(c....
8 1B74 Ki = 50 mM DGN C5 H10 N2 O3 C(CC(=O)N)....
9 1ZUW - DGL C5 H9 N O4 C(CC(=O)O)....
10 2GZM - DGL C5 H9 N O4 C(CC(=O)O)....
11 4B1F - KRH C25 H26 N6 O2 CC(C)CN1c2....
12 2JFY - DGL C5 H9 N O4 C(CC(=O)O)....
13 2JFZ Ki = 5.8 uM 003 C26 H25 N5 O2 CC(C)CN1c2....
14 2W4I ic50 = 0.5 uM VGA C22 H19 N3 O S c1ccc(cc1)....
15 2JFX - DGL C5 H9 N O4 C(CC(=O)O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DGL; 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 : 1ZUW; Ligand: DGL; Similar sites found with APoc: 66
This union binding pocket(no: 1) in the query (biounit: 1zuw.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5FII PHE None
2 6FHQ DE5 None
3 2RCA GLY 1.83824
4 2CE7 ADP 2.10084
5 2IVD FAD 2.20588
6 4DQL FAD 2.20588
7 3HU3 AGS 2.20588
8 4JGP PYR 2.30415
9 4B7X NAP 2.57353
10 1X87 NAD 2.57353
11 5O2J 2PO 2.57353
12 5EF7 5OJ 2.57353
13 5YB7 FAD 2.94118
14 5YB7 ORN 2.94118
15 5F52 ASP 2.94118
16 1SQF SAM 2.94118
17 4DQ2 BTX 2.94118
18 3MHP FAD 2.94118
19 1HSK FAD 2.94118
20 3BNK FMN 3.06122
21 2VK4 TPP 3.19716
22 3IP8 B85 3.22581
23 4D5G TPP 3.30882
24 4D5G FAD 3.30882
25 2HIM ASN 3.67647
26 4R8L ASP 3.67647
27 4JAW NGT GAL 3.67647
28 4RL4 PPV 3.77358
29 2JK0 ASP 4.04412
30 4PPF FLC 4.04412
31 3JYY PPV 4.04412
32 2QTR NXX 4.2328
33 1RYO OXL 4.41176
34 5G5G MCN 4.41176
35 3IT6 ORN 4.52261
36 6BWL NAD 4.77941
37 1EI6 PPF 4.77941
38 5HRA DAS 5.10638
39 2WT9 NIO 5.10638
40 2WKV COA 5.14706
41 5UN9 NHT 5.88235
42 3X0V FAD 6.25
43 5TV6 PML 6.25
44 4TWP AXI 6.64207
45 1FIQ FAD 6.98529
46 2BZ1 TAU 7.14286
47 6G1P CIT 7.35294
48 5E9H MLI 7.35294
49 3A75 GLU 7.35294
50 5LXT 7AK 7.72059
51 5EIB GTP 7.72059
52 5ITZ GDP 7.72059
53 4GYW UDP 8.08823
54 4JD0 1KH 8.36653
55 5K0A FAD 9.55882
56 2H7C SIA 9.55882
57 1PWB GLC 9.60452
58 2V6K TGG 10.7477
59 1IK4 PGH 11.8421
60 2RIF AMP 12.0567
61 1USF FMN 12.9213
62 1USF NAP 12.9213
63 5B48 TDN 13.2353
64 2DX7 CIT 19.7368
65 5EYK 5U5 23.7288
66 5B19 TLA 26.2931
Pocket No.: 2; Query (leader) PDB : 1ZUW; Ligand: DGL; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 1zuw.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 6C4A PYR 2.20588
2 4DQL NAP 2.20588
3 3QJ4 FAD 2.57353
4 2IV2 2MD 3.30882
5 2J0B UDP 3.30882
6 5DNC ASN 3.67647
7 3LA3 2FT 3.7037
8 1J0D 5PA 4.04412
9 2ZXI FAD 4.41176
10 1KOL NAD 4.41176
11 4OWK NGA 5.07246
12 3AYI FAD 5.88235
13 3AYI HCI 5.88235
14 1LK7 DER 6.11354
15 3FXU TSU 6.61765
16 5LV1 78T 10.2941
17 1L5J TRA 13.2353
18 1MT1 AG2 17.3077
Pocket No.: 3; Query (leader) PDB : 1ZUW; Ligand: DGL; Similar sites found with APoc: 21
This union binding pocket(no: 3) in the query (biounit: 1zuw.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2RC8 DSN 2.57353
2 1GPE FAD 2.57353
3 2C42 TPP 2.94118
4 2C42 PYR 2.94118
5 1VAY AZA 3.30882
6 4Z7X 3CX 3.36134
7 4POO SAM 3.5
8 5TDF 7A3 3.67647
9 2HIM ASP 3.67647
10 5K5Z ANP 3.67647
11 5MQ5 ASP 4.04412
12 1H5T DAU 4.04412
13 5W3K NDP 4.77941
14 5W3K 9TY 4.77941
15 5L2Z 70C 5.17241
16 1RM6 FAD 6.98529
17 1BGQ RDC 7.11111
18 2RGO FAD 7.72059
19 4R0M FA5 8.45588
20 4GQY AMP 8.48485
21 4O48 ASP 10.6618
Pocket No.: 4; Query (leader) PDB : 1ZUW; Ligand: DGL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1zuw.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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