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Receptor
PDB id Resolution Class Description Source Keywords
4AZI 1.98 Å EC: 3.2.1.52 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
EDO B:2042;
B:2043;
A:2041;
B:2041;
A:2039;
A:2040;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
BR A:2043;
A:2044;
A:2042;
B:2044;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
79.904 Br [Br-]
OAN B:2040;
A:2038;
Valid;
Valid;
none;
none;
Kd = 35.56 nM
353.327 C15 H19 N3 O7 CC(=O...
BCN B:2046;
B:2045;
A:2045;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
163.172 C6 H13 N O4 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AZI 1.98 Å EC: 3.2.1.52 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 (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4AZI Kd = 35.56 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 4AZH - LOG C8 H14 N2 O6 CC(=O)N[C@....
3 4AZG Kd = 79.05 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4AZI Kd = 35.56 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 4AZH - LOG C8 H14 N2 O6 CC(=O)N[C@....
3 4AZG Kd = 79.05 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 4AZ7 - LOG C8 H14 N2 O6 CC(=O)N[C@....
2 4AZB Kd = 57.69 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 4AZ5 Kd = 1.02 uM NGW C8 H15 N O4 S C[C@H]1N[C....
4 2YL8 - NAG MAN n/a n/a
5 4AZ6 Ki = 0.8 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 4AZI Kd = 35.56 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
7 4AZH - LOG C8 H14 N2 O6 CC(=O)N[C@....
8 4AZG Kd = 79.05 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OAN; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 OAN 1 1
2 OGN 1 1
3 8M7 0.76 0.951613
4 NP6 0.76 0.921875
5 VPU 0.730769 0.893939
6 NAG GDL PHJ 0.622222 0.967213
7 5G0 GAL 0.56044 0.838235
8 LOG 0.492754 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AZI; Ligand: OAN; Similar sites found with APoc: 16
This union binding pocket(no: 1) in the query (biounit: 4azi.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z9S BGC 2.0362
2 1PK8 ATP 2.60664
3 1GP6 QUE 2.80899
4 3CL7 HYN 3.24675
5 3ZLR X0B 3.79747
6 5YJF SAH 4.57746
7 5AA4 6X4 5.42986
8 4X9X OLA 6.02007
9 1UZ4 IFL 6.81818
10 1QIN GIP 7.10383
11 3DST GRG 7.25076
12 1TUV VK3 7.89474
13 2IFB PLM 13.7405
14 5A6B OAN 14.9321
15 4JAW NGT GAL 22.3982
16 4JAW GAL NGT 22.3982
Pocket No.: 2; Query (leader) PDB : 4AZI; Ligand: OAN; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 4azi.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 6CI9 F3V 1.1583
2 4HWS 1B3 1.70316
3 5J6A P46 2.75
4 1LN1 DLP 2.80374
5 1GP6 DH2 2.80899
6 1GP6 SIN 2.80899
7 3NX2 FER 2.97619
8 3AIH BMA MAN MAN 4.03226
9 5GLT BGC GAL NAG GAL 4.92958
10 5FQ0 FLC 5.26316
11 4OMJ 2TX 5.39568
12 4WVW SLT 5.55556
13 2Z77 HE7 5.7554
14 5LNW HG3 8.22785
15 5LNW RP5 8.22785
16 1V08 NTZ 8.82353
17 1Y0G 8PP 11.5183
18 5K21 6QF 15.6028
19 5HA0 LTD 17.9487
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