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Receptor
PDB id Resolution Class Description Source Keywords
4Q3R 2.17 Å EC: 3.5.3.1 CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ARGINASE IN COMPLEX INHIBITOR ABHDP SCHISTOSOMA MANSONI ARGINASE-DEACETYLASE FOLD HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ARGINASE, POTENTIAL DRUG TARGET FOR THE TREATMENT OF SCHISTOS BIOCHEMISTRY V. 53 4671 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CS B:406;
D:403;
B:404;
C:406;
A:403;
C:404;
C:403;
B:405;
A:405;
A:404;
B:403;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
132.905 Cs [Cs+]
GOL A:409;
B:411;
B:410;
A:408;
C:408;
C:409;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CL B:408;
C:405;
A:406;
B:407;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
MN D:402;
B:401;
A:402;
D:401;
A:401;
C:401;
C:402;
B:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
XA2 C:407;
B:409;
A:407;
D:404;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.54 uM
434.142 C18 H28 B Cl2 N2 O5 [B-](...
PGE A:410;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Q3R 2.17 Å EC: 3.5.3.1 CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ARGINASE IN COMPLEX INHIBITOR ABHDP SCHISTOSOMA MANSONI ARGINASE-DEACETYLASE FOLD HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: CRYSTAL STRUCTURE OF SCHISTOSOMA MANSONI ARGINASE, POTENTIAL DRUG TARGET FOR THE TREATMENT OF SCHISTOS BIOCHEMISTRY V. 53 4671 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4Q3R Kd = 0.54 uM XA2 C18 H28 B Cl2 N2 O5 [B-](CCCC[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4Q3R Kd = 0.54 uM XA2 C18 H28 B Cl2 N2 O5 [B-](CCCC[....
50% 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 4Q3R Kd = 0.54 uM XA2 C18 H28 B Cl2 N2 O5 [B-](CCCC[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XA2; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 XA2 1 1
2 XA1 0.716216 0.968254
3 38I 0.65 0.897059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Q3R; Ligand: XA2; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 4q3r.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3MKN DNB 2.8481
2 5Z20 OXM 3.76812
3 5AB1 BCD TA5 HP6 MAN 4.33333
4 1MAI I3P 4.58015
5 5SVV FMN 5.10949
6 6A6A DAL 5.33333
7 5L2R MLA 5.45455
8 4CZ1 VNJ 6.69856
9 1U1J MET 6.75325
10 1Z0N BCD 7.29167
11 4YKI GLY 7.8125
12 1K7V NAG GAL BGC 9.13978
13 4ZDM GLY 10.3448
14 5E9H MLI 10.9091
15 5D48 L96 15.1316
16 1WOG 16D 29.8361
Pocket No.: 2; Query (leader) PDB : 4Q3R; Ligand: XA2; 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: 4q3r.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4Q3R; Ligand: XA2; 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: 4q3r.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4Q3R; Ligand: XA2; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 4q3r.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3GD8 GOL 2.69058
2 2VYT MLZ 4.0724
3 5Z21 OXM 4.46927
4 3KB6 LAC 4.49102
5 3HRD FAD 7.27273
6 4CDN FAD 7.79221
7 4CDN FO1 7.79221
8 4OX5 DAL 8.55615
Pocket No.: 5; Query (leader) PDB : 4Q3R; Ligand: XA2; 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: 4q3r.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4Q3R; Ligand: XA2; 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: 4q3r.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4Q3R; Ligand: XA2; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 4q3r.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3C3N FMN 5.12821
2 6AMI TRP 6.49351
Pocket No.: 8; Query (leader) PDB : 4Q3R; Ligand: XA2; 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: 4q3r.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4Q3R; Ligand: XA2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4q3r.bio3) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4Q3R; Ligand: XA2; Similar sites found with APoc: 3
This union binding pocket(no: 10) in the query (biounit: 4q3r.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4LED XXR 2.23881
2 5AYV KPL 3.55987
3 5AOA PPI 6.99301
Pocket No.: 11; Query (leader) PDB : 4Q3R; Ligand: XA2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4q3r.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4Q3R; Ligand: XA2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4q3r.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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