Receptor
PDB id Resolution Class Description Source Keywords
4WLK 2.03 Å NON-ENZYME: OTHER STATIONARY PHASE SURVIVAL PROTEIN YUIC FROM B.SUBTILIS COMPL REACTION PRODUCT BACILLUS SUBTILIS LYTIC TRANSGLYCOSYLASE PEPTIDOGLYCAN REMODELLING STATIONARMLTA LYASE
Ref.: STRUCTURE OF THE STATIONARY PHASE SURVIVAL PROTEIN B.SUBTILIS. BMC STRUCT.BIOL. V. 15 12 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3QL A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
406.385 C16 H26 N2 O10 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WJT 1.21 Å NON-ENZYME: OTHER STATIONARY PHASE SURVIVAL PROTEIN YUIC FROM B.SUBTILIS COMPL NAG BACILLUS SUBTILIS SUBSP. SUBTILIS STR.ORGANISM_TAXID: 224308 LYTIC TRANSGLYCOSYLASE PEPTIDOGLYCAN REMODELLING STATIONARMLTA LYASE
Ref.: STRUCTURE OF THE STATIONARY PHASE SURVIVAL PROTEIN B.SUBTILIS. BMC STRUCT.BIOL. V. 15 12 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4WJT - NAG C8 H15 N O6 CC(=O)N[C@....
2 4WLK - 3QL C16 H26 N2 O10 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4WJT - NAG C8 H15 N O6 CC(=O)N[C@....
2 4WLK - 3QL C16 H26 N2 O10 CC(=O)N[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4WJT - NAG C8 H15 N O6 CC(=O)N[C@....
2 4WLK - 3QL C16 H26 N2 O10 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3QL; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 3QL 1 1
2 Z4S NAG NAG 0.882353 0.981132
3 AH0 NAG 0.657895 0.962963
4 NAG AH0 0.617284 0.962963
5 GAL NGA 0.575342 0.814815
6 A2G NAG 0.569444 0.923077
7 ALA NAG AH0 DAL 0.554348 0.945455
8 GDL NAG 0.547945 0.923077
9 GAL NGA A2G 0.545455 0.923077
10 MAN NAG 0.541667 0.865385
11 NDG NAG 0.533333 0.90566
12 NAG NAG NAG NAG 0.530864 0.842105
13 NAG NAG NAG 0.530864 0.842105
14 NAG NAG NAG NAG NAG NAG NAG 0.530864 0.842105
15 MAN MAN NAG 0.530864 0.833333
16 MBG NAG 0.527027 0.867925
17 NAG NOJ NAG 0.52381 0.813559
18 NAG NOJ NAG NAG 0.52381 0.8
19 MBG A2G 0.52 0.867925
20 NAG NAG NAG NAG NAG NAG 0.519481 0.90566
21 NAG NAG NAG NAG NAG NAG NAG NAG 0.519481 0.90566
22 NAG NAG NAG NAG NAG 0.519481 0.90566
23 NDG NAG NAG NAG NAG 0.519481 0.90566
24 2F8 0.515152 0.811321
25 MAG 0.515152 0.811321
26 BMA MAN NAG 0.5 0.865385
27 GAL FUC A2G 0.5 0.884615
28 MMA MAN NAG 0.487805 0.867925
29 NG1 0.485714 0.693548
30 GN1 0.485714 0.693548
31 NAG NGO 0.481928 0.909091
32 BGC GAL NGA 0.481481 0.865385
33 NAG GAL NAG 0.47619 0.923077
34 NM9 NAG 0.47619 0.872727
35 AMU NAG 0.465116 0.888889
36 Z3Q NGA 0.465116 0.761905
37 BGC GAL NAG 0.458824 0.865385
38 FHY 0.456522 0.875
39 BGC FUC GAL NAG 0.456522 0.884615
40 NGT NAG 0.453488 0.833333
41 BGC FUC GAL FUC A2G 0.451613 0.867925
42 NAG GAL GLC NAG GLC RAM 0.450549 0.923077
43 MAN MAN MAN NAG NAG 0.450549 0.923077
44 AMV NAG AMU NAG 0.44086 0.872727
45 MMA MAN NAG MAN NAG NAG 0.44086 0.888889
46 LEC NGA 0.43956 0.705882
47 NAG NGT NAG 0.43956 0.85
48 6Y2 0.43956 0.705882
49 NAG BDP NAG BDP NAG BDP NAG 0.43617 0.888889
50 GYU 0.435897 0.766667
51 GAL NAG GAL 0.435294 0.865385
52 3YW 0.434211 0.792453
53 BGC GAL GLA NGA 0.433333 0.865385
54 NAG NAG BMA 0.431818 0.857143
55 BMA Z4Y NAG 0.423913 0.849057
56 NAG GAL FUC FUC A2G 0.42268 0.90566
57 NAG FUC GAL FUC A2G 0.42268 0.90566
58 HSH A2G FUC 0.421053 0.754098
59 MA8 0.419753 0.77193
60 MLD 0.419355 0.866667
61 SER A2G 0.417722 0.803571
62 TNR 0.417722 0.818182
63 BGC GAL FUC A2G 0.416667 0.884615
64 NAG NAG BMA MAN NAG 0.412371 0.90566
65 AO3 0.412371 0.772727
66 NAA AMI NAA 0.412371 0.772727
67 GAL NAG GAL NAG GAL 0.411111 0.923077
68 A2G GAL 0.410256 0.865385
69 TVD GAL 0.410256 0.90566
70 AMU ALA NAG DGL 0.409524 0.827586
71 GAL NAG 0.407407 0.865385
72 SN5 SN5 0.407407 0.767857
73 MAN NAG GAL 0.406977 0.865385
74 GYP GZL NAG 0.40625 0.888889
75 MUB ALA NAG ZGL 0.40566 0.813559
76 GUM 0.40404 0.830508
77 YZ0 MAN MAN NAG MAN 0.40404 0.867925
78 57S 0.402299 0.6875
79 NDG GLA NAG GLC RAM 0.401869 0.90566
80 NDG NAG GLA NAG GLC RAM 0.401869 0.90566
81 GAL NAG GAL FUC 0.4 0.851852
Similar Ligands (3D)
Ligand no: 1; Ligand: 3QL; Similar ligands found: 1
No: Ligand Similarity coefficient
1 NAG NAG 0.9276
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WJT; Ligand: NAG; 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: 4wjt.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WJT; Ligand: NAG; 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: 4wjt.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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