Receptor
PDB id Resolution Class Description Source Keywords
4AZC 2.09 Å EC: 7.-.-.- DIFFERENTIAL INHIBITION OF THE TANDEM GH20 CATALYTIC MODULES PNEUMOCOCCAL EXO-BETA-D-N-ACETYLGLUCOSAMINIDASE, STRH STREPTOCOCCUS PNEUMONIAE HYDROLASE
Ref.: INHIBITION OF THE FAMILY 20 GLYCOSIDE HYDROLASE CAT MODULES IN THE STREPTOCOCCUS PNEUMONIAE EXO-BETA-D-ACETYLGLUCOSAMINIDASE, STRH. ORG.BIOMOL.CHEM. V. 11 7907 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:2044;
A:2043;
C:2042;
B:2045;
C:2044;
A:2045;
C:2043;
A:2046;
Invalid;
Invalid;
Invalid;
Invalid;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
EDO C:2045;
C:2047;
C:2046;
A:2047;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NGW D:2040;
A:2042;
B:2044;
C:2041;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 1.38 uM
221.274 C8 H15 N O4 S C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AZC 2.09 Å EC: 7.-.-.- DIFFERENTIAL INHIBITION OF THE TANDEM GH20 CATALYTIC MODULES PNEUMOCOCCAL EXO-BETA-D-N-ACETYLGLUCOSAMINIDASE, STRH STREPTOCOCCUS PNEUMONIAE HYDROLASE
Ref.: INHIBITION OF THE FAMILY 20 GLYCOSIDE HYDROLASE CAT MODULES IN THE STREPTOCOCCUS PNEUMONIAE EXO-BETA-D-ACETYLGLUCOSAMINIDASE, STRH. ORG.BIOMOL.CHEM. V. 11 7907 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4AZC Kd = 1.38 uM NGW C8 H15 N O4 S C[C@H]1N[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 4AZC Kd = 1.38 uM NGW C8 H15 N O4 S C[C@H]1N[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 4AZC Kd = 1.38 uM NGW C8 H15 N O4 S C[C@H]1N[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NGW; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NSG 1 1
2 NGW 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AZC; Ligand: NGW; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 4azc.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IJP 1EH 0.02474 0.40432 2.51397
2 5MW8 ATP 0.01832 0.4084 3.16742
3 3UDZ ADP 0.00897 0.4209 3.39367
4 1UNH IXM 0.0166 0.40118 3.84615
5 1NOW IFG 0.0000004406 0.6273 4.29864
6 1YKD CMP 0.02559 0.40083 4.29864
7 3MYU VIB 0.008387 0.40469 5.23256
8 1R6W 164 0.0176 0.40143 5.90062
9 5A65 TPP 0.02703 0.40214 6.91244
10 3W8X FAD 0.04933 0.40448 7.69231
11 4EAY CS2 0.0193 0.40559 8.45411
12 4NG2 OHN 0.02838 0.40513 9.73451
13 2EPN NGT 0.00000018 0.60713 14.9321
14 3SUT OAN 0.00000134 0.48582 21.0407
15 1JAK IFG 0.000001877 0.46975 22.6244
16 3S6T OAN 0.00003006 0.41088 25.1131
17 1C7S CBS 0.0001455 0.41601 29.638
18 4JAW NGT GAL 0.000000006547 0.75199 32.1267
19 4JAW GAL NGT 0.00000006759 0.6896 32.1267
Pocket No.: 2; Query (leader) PDB : 4AZC; Ligand: NGW; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 4azc.bio4) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PSB GA3 0.04025 0.40187 3.22581
2 1QV1 CZH 0.02567 0.40051 3.58974
Pocket No.: 3; Query (leader) PDB : 4AZC; Ligand: NGW; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 4azc.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QM5 GLC GLC GLC PO4 SGC GLC 0.009619 0.43983 3.16742
Pocket No.: 4; Query (leader) PDB : 4AZC; Ligand: NGW; 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: 4azc.bio3) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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