Receptor
PDB id Resolution Class Description Source Keywords
2NZ2 2.4 Å EC: 6.3.4.5 CRYSTAL STRUCTURE OF HUMAN ARGININOSUCCINATE SYNTHASE IN COM ASPARTATE AND CITRULLINE HOMO SAPIENS AMINO-ACID BIOSYNTHESIS SYNTHASE ASPARTATE CITRULLINE STGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC LIGASE
Ref.: STRUCTURE OF HUMAN ARGININOSUCCINATE SYNTHETASE. ACTA CRYSTALLOGR.,SECT.D V. 64 279 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ASP A:501;
 Valid;
 none;
 submit data
133.103 C4 H7 N O4 C([C@...
CIR A:502;
 Valid;
 none;
 submit data
175.186 C6 H13 N3 O3 C(C[C...
NA A:503;
 Invalid;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NZ2 2.4 Å EC: 6.3.4.5 CRYSTAL STRUCTURE OF HUMAN ARGININOSUCCINATE SYNTHASE IN COM ASPARTATE AND CITRULLINE HOMO SAPIENS AMINO-ACID BIOSYNTHESIS SYNTHASE ASPARTATE CITRULLINE STGENOMICS STRUCTURAL GENOMICS CONSORTIUM SGC LIGASE
Ref.: STRUCTURE OF HUMAN ARGININOSUCCINATE SYNTHETASE. ACTA CRYSTALLOGR.,SECT.D V. 64 279 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2NZ2 - CIR C6 H13 N3 O3 C(C[C@@H](....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2NZ2 - CIR C6 H13 N3 O3 C(C[C@@H](....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2NZ2 - CIR C6 H13 N3 O3 C(C[C@@H](....
2 1J1Z - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1KH2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 1KOR - ARG C6 H15 N4 O2 C(C[C@@H](....
5 1KH3 - ARG C6 H15 N4 O2 C(C[C@@H](....
6 1J20 - AS1 C10 H18 N4 O6 [H]/N=C(/N....
7 1J21 - CIR C6 H13 N3 O3 C(C[C@@H](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ASP; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 DAS 1 1
2 ASP 1 1
3 ASN 0.636364 0.793103
4 SER 0.545455 0.714286
5 DBB 0.545455 0.692308
6 ABA 0.545455 0.692308
7 DSN 0.545455 0.714286
8 2RA 0.545455 0.689655
9 DCY 0.521739 0.703704
10 C2N 0.521739 0.666667
11 CYS 0.521739 0.703704
12 SD4 0.5 0.648649
13 GGL 0.481481 0.846154
14 DGL 0.481481 0.846154
15 GLU 0.481481 0.846154
16 DAB 0.48 0.612903
17 HSE 0.48 0.758621
18 API 0.461538 0.75
19 HCS 0.461538 0.655172
20 CSO 0.461538 0.6875
21 AS2 0.461538 0.916667
22 NVA 0.461538 0.62069
23 LEU 0.461538 0.642857
24 CSD 0.444444 0.615385
25 CSS 0.444444 0.633333
26 JYD 0.44 0.615385
27 UN1 0.433333 0.814815
28 11C 0.433333 0.814815
29 DGN 0.428571 0.7
30 GLN 0.428571 0.7
31 NPI 0.40625 0.785714
32 NCD 0.4 0.705882
33 ONL 0.4 0.7
Ligand no: 2; Ligand: CIR; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 CIR 1 1
2 DAR 0.735294 0.763158
3 ARG 0.735294 0.763158
4 ILO 0.631579 0.675
5 HAR 0.6 0.681818
6 ONH 0.6 0.619048
7 4JK 0.6 0.725
8 VUR 0.6 0.7
9 NMM 0.6 0.725
10 WT2 0.585366 0.783784
11 DA2 0.571429 0.617021
12 PAO 0.571429 0.615385
13 3AR 0.571429 0.690476
14 3KJ 0.55814 0.6
15 2MR 0.55814 0.707317
16 2YH 0.55814 0.810811
17 VIO 0.55814 0.627907
18 JM2 0.545455 0.636364
19 1KJ 0.545455 0.652174
20 AAR 0.540541 0.675
21 RPI 0.533333 0.627451
22 2YJ 0.533333 0.769231
23 API 0.53125 0.685714
24 LN6 0.521739 0.627907
25 HRG 0.512195 0.763158
26 ALY 0.512195 0.74359
27 JM7 0.510638 0.636364
28 JM8 0.510204 0.622222
29 AS1 0.5 0.738095
30 D20 0.5 0.652174
31 2KJ 0.5 0.638298
32 OLN 0.488372 0.894737
33 ORN 0.485714 0.735294
34 JM4 0.48 0.608696
35 JM6 0.48 0.608696
36 MLZ 0.475 0.634146
37 JM5 0.470588 0.622222
38 UN1 0.459459 0.638889
39 DLY 0.459459 0.714286
40 11C 0.459459 0.638889
41 DHH 0.447368 0.621622
42 LYS 0.447368 0.694444
43 0TF 0.4375 0.769231
44 NPI 0.435897 0.621622
45 2YG 0.428571 0.769231
46 LBY 0.428571 0.688889
47 6CL 0.425 0.666667
48 5CT 0.416667 0.658537
49 DAB 0.411765 0.666667
50 HSE 0.411765 0.605263
51 HCS 0.4 0.611111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NZ2; Ligand: ASP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2nz2.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2NZ2; Ligand: ASP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2nz2.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2NZ2; Ligand: ASP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2nz2.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2NZ2; Ligand: ASP; 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: 2nz2.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2NZ2; Ligand: CIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2nz2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2NZ2; Ligand: CIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2nz2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2NZ2; Ligand: CIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2nz2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2NZ2; Ligand: CIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2nz2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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