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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 293 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 250 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 204 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 NGW 1 1
2 NSG 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 with APoc: 56
This union binding pocket(no: 1) in the query (biounit: 4azc.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3LPF Z77 1.58371
2 2OVW CBI 1.70316
3 2VQZ MGT 1.80723
4 4AU8 Z3R 2.02703
5 3EPW JMQ 2.36686
6 4IJP 1EH 2.51397
7 1UU6 BGC BGC BGC BGC 2.67857
8 5O9X G16 2.71493
9 3AI0 PNW 3.16742
10 2E9L OLA 3.16742
11 5MW8 ATP 3.16742
12 5UFC DR2 3.22581
13 3UDZ ADP 3.39367
14 2NSX IFM 3.39367
15 2VUT NAD 3.40909
16 1MLD CIT 3.50318
17 1UNH IXM 3.84615
18 5LXB 7A9 4.13223
19 1NOW IFG 4.29864
20 1YKD CMP 4.29864
21 2YNE YNE 4.42708
22 2YNE NHW 4.42708
23 4QAC KK3 4.60829
24 2A1L PCW 4.81482
25 5EYK 5U5 5.08475
26 3MAX LLX 5.17711
27 3MYU VIB 5.23256
28 3DER ALA LYS 5.50725
29 1R6W 164 5.90062
30 6MPT C30 5.94406
31 1R5L VIV 6.48855
32 1ERB ETR 6.55738
33 1UZ4 IFL 6.81818
34 5A65 TPP 6.91244
35 2Q8Z NUP 7.30994
36 3W8X FAD 7.69231
37 3EM0 CHD 7.97101
38 4EAY CS2 8.45411
39 6F30 UD1 8.59729
40 1NYW DAU 9.13706
41 1CX9 NHP 9.32836
42 4NG2 OHN 9.73451
43 1NP0 NGT 10
44 3O2K DST 11.3122
45 5LPA ATP 11.4815
46 5LPA 71R 11.4815
47 4WN5 MVC 13.0435
48 1M1B SPV 14.5763
49 2EPN NGT 14.9321
50 5A69 OGN 14.9321
51 3SUT OAN 21.0407
52 5FD0 NAG 22.6244
53 3S6T OAN 25.1131
54 1C7S CBS 29.638
55 4JAW NGT GAL 32.1267
56 4JAW GAL NGT 32.1267
Pocket No.: 2; Query (leader) PDB : 4AZC; Ligand: NGW; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 4azc.bio4) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5UL5 8D7 2.48869
2 5UL5 PLM 2.48869
3 4RSE PLM 2.48869
4 4PSB GA3 3.22581
5 1QV1 CZH 3.58974
6 2FLI DX5 3.63636
7 5AIG VPR 4
8 5OKG XYT 4.0724
9 6F3M NAD 4.29864
10 6C4A PYR 4.29864
11 6E08 NAP 4.29864
12 3W68 VIV 4.51128
13 5HQ0 LZ9 6.95971
14 1IIU RTL 7.47126
15 3OZ2 OZ2 7.55667
16 3W8X FTK 7.69231
17 1U0A BGC BGC BGC BGC 7.94393
18 5K2M ADP 11.3208
Pocket No.: 3; Query (leader) PDB : 4AZC; Ligand: NGW; Similar sites found with APoc: 16
This union binding pocket(no: 3) in the query (biounit: 4azc.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5V2J UDP 1.35747
2 5V2J 7WV 1.35747
3 1TKK ALA GLU 1.36612
4 4B7S QLE 1.6055
5 5A7V MAN 1.80412
6 3ACL 3F1 2.36486
7 6CUZ FEV 2.57732
8 1P72 THM 2.69461
9 1QM5 GLC GLC GLC PO4 SGC GLC 3.16742
10 5EK3 5PK 4.4665
11 3GE7 AFQ 5.18135
12 2FTB OLA 5.6
13 4IKR PVP 6.1086
14 5N0L ILE 11.9497
15 3VC1 GST 13.4615
16 3VC1 SAH 13.4615
Pocket No.: 4; Query (leader) PDB : 4AZC; Ligand: NGW; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 4azc.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 2HKA C3S 3.84615
2 2IFW ACE PHE LYS PHE PSA LEU AAR 3.8835
3 5OKG BG6 4.0724
4 5UFF 8B7 9.25926
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