Receptor
PDB id Resolution Class Description Source Keywords
3ZZH 2.1 Å EC: 2.7.2.8 CRYSTAL STRUCTURE OF THE AMINO ACID KINASE DOMAIN FROM SACCH CEREVISIAE ACETYLGLUTAMATE KINASE IN COMPLEX WITH ITS F EED-BACK INHIBITOR L-ARGININE SACCHAROMYCES CEREVISIAE TRANSFERASE ARGININE BIOSYNTHESIS
Ref.: INSIGHT ON AN ARGININE SYNTHESIS METABOLON FROM THE TETRAMERIC STRUCTURE OF YEAST ACETYLGLUTAMATE KINAS PLOS ONE V. 7 34734 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG C:1362;
Valid;
none;
submit data
175.209 C6 H15 N4 O2 C(C[C...
CL A:1359;
B:1367;
C:1360;
D:1367;
D:1368;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
EDO A:1353;
A:1354;
A:1355;
A:1356;
A:1357;
A:1358;
B:1351;
B:1352;
B:1353;
B:1354;
B:1355;
B:1356;
B:1357;
B:1358;
B:1359;
B:1360;
B:1361;
B:1362;
B:1363;
B:1364;
B:1365;
B:1366;
C:1351;
C:1352;
C:1353;
C:1354;
C:1355;
C:1356;
C:1357;
C:1358;
D:1352;
D:1353;
D:1354;
D:1355;
D:1356;
D:1357;
D:1358;
D:1359;
D:1360;
D:1361;
D:1362;
D:1363;
D:1364;
D:1365;
D:1366;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GOL C:1359;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MLI A:1360;
B:1368;
D:1369;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
NLG A:1361;
B:1369;
C:1361;
D:1370;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
189.166 C7 H11 N O5 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZZH 2.1 Å EC: 2.7.2.8 CRYSTAL STRUCTURE OF THE AMINO ACID KINASE DOMAIN FROM SACCH CEREVISIAE ACETYLGLUTAMATE KINASE IN COMPLEX WITH ITS F EED-BACK INHIBITOR L-ARGININE SACCHAROMYCES CEREVISIAE TRANSFERASE ARGININE BIOSYNTHESIS
Ref.: INSIGHT ON AN ARGININE SYNTHESIS METABOLON FROM THE TETRAMERIC STRUCTURE OF YEAST ACETYLGLUTAMATE KINAS PLOS ONE V. 7 34734 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZZH - NLG C7 H11 N O5 CC(=O)N[C@....
2 3ZZF - NLG C7 H11 N O5 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZZH - NLG C7 H11 N O5 CC(=O)N[C@....
2 3ZZF - NLG C7 H11 N O5 CC(=O)N[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZZH - NLG C7 H11 N O5 CC(=O)N[C@....
2 3ZZF - NLG C7 H11 N O5 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ARG; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 DAR 1 1
2 ARG 1 1
3 CIR 0.735294 0.763158
4 AAR 0.705882 0.783784
5 ILO 0.615385 0.783784
6 3AR 0.595238 0.891892
7 HAR 0.585366 0.780488
8 VUR 0.585366 0.810811
9 4JK 0.585366 0.789474
10 VIO 0.581395 0.769231
11 WT2 0.571429 0.805556
12 DA2 0.55814 0.744186
13 3KJ 0.545455 0.680851
14 2YH 0.545455 0.65
15 1KJ 0.533333 0.744186
16 JM2 0.533333 0.731707
17 2YJ 0.521739 0.619048
18 NRG 0.521739 0.622642
19 RPI 0.521739 0.64
20 API 0.515152 0.611111
21 LN6 0.510638 0.725
22 JM7 0.5 0.731707
23 HRG 0.5 0.941176
24 D20 0.489796 0.744186
25 AS1 0.489796 0.8
26 2KJ 0.489796 0.727273
27 ORN 0.472222 0.757576
28 JM6 0.470588 0.697674
29 JM4 0.470588 0.697674
30 JM8 0.470588 0.714286
31 MLZ 0.463415 0.65
32 JM5 0.461538 0.714286
33 DLY 0.447368 0.735294
34 DAB 0.441176 0.685714
35 LYS 0.435897 0.764706
36 0TF 0.428571 0.619048
37 2YG 0.42 0.619048
38 PG3 0.416667 0.756757
39 6CL 0.414634 0.638889
Ligand no: 2; Ligand: NLG; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 NLG 1 1
2 NLQ 0.69697 0.903226
3 AN0 0.606061 0.83871
4 X2W 0.547619 0.682927
5 AME 0.540541 0.722222
6 AOR 0.540541 0.764706
7 SAC 0.53125 0.757576
8 SC2 0.515152 0.75
9 MUD 0.511628 0.65
10 BC8 0.5 0.722222
11 G01 0.487179 0.634146
12 16E 0.477273 0.8125
13 OLN 0.47619 0.692308
14 NIG 0.473684 0.69697
15 AAG 0.454545 0.634146
16 SN0 0.428571 0.84375
17 AE5 0.428571 0.605263
18 3O3 0.418605 0.605263
19 QRG 0.408163 0.682927
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZZH; Ligand: NLG; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 3zzh.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1RYI FAD 0.02775 0.41952 1.9544
2 1ZX5 LFR 0.004162 0.41851 2
3 3NC9 TR3 0.04629 0.40481 2.9316
4 4B74 1LH 0.006097 0.42878 3.25733
5 2FWP CIT 0.01006 0.40544 3.27869
6 4BLW SAH 0.03297 0.40079 4.15225
7 3O7J 2AL 0.01016 0.40525 4.2328
8 3G6N MET ALA SER 0.005286 0.42128 5.2356
9 3OIX FMN 0.01464 0.41467 6.18893
10 3BP1 GUN 0.009612 0.41805 6.55172
11 4WCX MET 0.006784 0.42027 8.79479
12 2Z48 NGA 0.01301 0.4147 8.79479
Pocket No.: 2; Query (leader) PDB : 3ZZH; Ligand: NLG; 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: 3zzh.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3ZZH; Ligand: NLG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3zzh.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3ZZH; Ligand: NLG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3zzh.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3ZZH; Ligand: ARG; Similar sites found: 15
This union binding pocket(no: 5) in the query (biounit: 3zzh.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3I59 N6S 0.01174 0.4085 2.40964
2 1I1E DM2 0.01523 0.4012 2.9316
3 5HV7 RBL 0.005519 0.41583 3.21101
4 5L3S G 0.008444 0.41852 3.3557
5 3LRE ADP 0.006122 0.42504 3.66197
6 2VOH CIT 0.009122 0.4175 3.82166
7 4AKB GAL 0.00731 0.43567 4.51128
8 4C2C ALA ALA ALA 0.01564 0.41201 6.51466
9 1I1Q TRP 0.006873 0.4134 7.8125
10 3AB3 GDP 0.01875 0.40038 7.81759
11 3LN9 FLC 0.002189 0.47359 7.91367
12 1SBR VIB 0.01129 0.40763 8
13 5N1X 8HH 0.0006692 0.41813 13.5593
14 2XT3 ADP 0.01619 0.40286 14.3322
15 1UGY GLA BGC 0.01417 0.41136 15
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