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Receptor
PDB id Resolution Class Description Source Keywords
2DWU 1.6 Å EC: 5.1.1.3 CRYSTAL STRUCTURE OF GLUTAMATE RACEMASE ISOFORM RACE1 FROM B ANTHRACIS BACILLUS ANTHRACIS RACEMASE ISOMERASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF TWO GLUTAMATE ISOZYMES FROM BACILLUS ANTHRACIS AND IMPLICATIONS F INHIBITOR DESIGN J.MOL.BIOL. V. 371 1219 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DGL A:278;
B:278;
C:278;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
147.129 C5 H9 N O4 C(CC(...
GOL A:279;
B:279;
B:280;
C:279;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K A:277;
B:277;
C:277;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DWU 1.6 Å EC: 5.1.1.3 CRYSTAL STRUCTURE OF GLUTAMATE RACEMASE ISOFORM RACE1 FROM B ANTHRACIS BACILLUS ANTHRACIS RACEMASE ISOMERASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF TWO GLUTAMATE ISOZYMES FROM BACILLUS ANTHRACIS AND IMPLICATIONS F INHIBITOR DESIGN J.MOL.BIOL. V. 371 1219 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2DWU - DGL 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 8 families.
1 2DWU - 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 : 2DWU; Ligand: DGL; Similar sites found with APoc: 78
This union binding pocket(no: 1) in the query (biounit: 2dwu.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2BZ1 TAU None
2 4B7X NAP None
3 4OWK NGA 1.44928
4 1X87 NAD 1.45191
5 5AOV GLV 2.17391
6 5MBX SP5 2.17391
7 5MBX FAD 2.17391
8 1EU8 TRE 2.17391
9 4R8L ASP 2.17391
10 3X0V FAD 2.53623
11 4ZCC FAD 2.53623
12 5MM0 GDD 2.53623
13 2H7C SIA 2.89855
14 2JB2 FAD 2.89855
15 2WKV COA 2.89855
16 1GTE IUR 3.26087
17 1GTE FMN 3.26087
18 2I7C AAT 3.62319
19 3CIP ATP 3.90625
20 2CE7 ADP 3.98551
21 2IVD FAD 3.98551
22 6G1P CIT 4.34783
23 3QJ4 FAD 4.34783
24 2JK0 ASP 4.71014
25 3B2Q ATP 4.71014
26 2QTR NXX 4.7619
27 3ZNN FAD 5.07246
28 3ZNN 4WL 5.07246
29 3WGT QSC 5.07246
30 6C4A PYR 5.43478
31 3FXU TSU 5.43478
32 1RYO OXL 5.7971
33 1L5J TRA 5.7971
34 6BSW UDP 5.7971
35 2WT9 NIO 5.95745
36 5LV1 78T 6.15942
37 2HIM ASN 6.15942
38 2H29 DND 6.15942
39 4ZOH MCN 6.15942
40 2IV2 2MD 6.15942
41 4R0M FA5 6.52174
42 4GQY AMP 6.66667
43 3T6E UQ9 6.88406
44 3BNK FMN 7.14286
45 3HU3 AGS 7.24638
46 5IFS ADP 7.24638
47 2Z9C FMN 7.5
48 2Z9C DTC 7.5
49 3GBR PRP 7.6087
50 4JAW NGT GAL 7.6087
51 5FII PHE 7.84314
52 5B48 TDN 7.97101
53 1RM6 FAD 8.07453
54 2DVZ GLU 8.28025
55 3A75 GLU 8.33333
56 6GIN IR2 8.69565
57 5K0A FAD 9.05797
58 3U4L ATP 9.28571
59 2E5V FAD 9.42029
60 5ITZ GDP 9.44882
61 6FHQ DE5 10.3448
62 1T36 ADP 10.5072
63 5UN9 NHT 10.5072
64 5T2Z 017 11.1111
65 5Z21 OXM 11.9565
66 5TV6 PML 11.9565
67 1LCF OXL 11.9565
68 2DX7 CIT 13.4058
69 4BLW AMP 13.4058
70 1USF FMN 13.4831
71 1USF NAP 13.4831
72 2RIF AMP 17.7305
73 5HRA DAS 18.4783
74 1BCJ NGA 18.8312
75 5EIB GTP 19.5266
76 5YB7 ORN 21.0145
77 5YB7 FAD 21.0145
78 5B19 TLA 25.7246
Pocket No.: 2; Query (leader) PDB : 2DWU; Ligand: DGL; Similar sites found with APoc: 13
This union binding pocket(no: 2) in the query (biounit: 2dwu.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1JZN BGC GAL None
2 5F52 ASP 3.62319
3 2C0U FAD NBT 3.98551
4 5X7Q GLC GLC GLC GLC 3.98551
5 2Y9G LAT 4
6 2Y9G LBT 4
7 2ZXI FAD 4.71014
8 1GPE FAD 6.88406
9 2IV3 UDP 7.97101
10 4PPF FLC 7.97101
11 1FIQ FAD 8.21918
12 5E9H MLI 10.1449
13 4D9C PMP 13.4058
Pocket No.: 3; Query (leader) PDB : 2DWU; Ligand: DGL; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 2dwu.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4EUU BX7 4.71014
2 6F5W KG1 5.43478
3 3VWX GSH 6.30631
4 1WG8 SAM 6.52174
5 4Z87 GDP 6.88406
6 5VKT NAP 7.24638
7 2GCG DGY 10.1449
8 4JD0 1KH 10.5072
Pocket No.: 4; Query (leader) PDB : 2DWU; 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: 2dwu.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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