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;
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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 1256 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 1068 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 922 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
Ligand no: 1; Ligand: 3QL; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 3QL 1 1
2 AH0 NAG 0.657895 0.962963
3 NAG AH0 0.617284 0.962963
4 NAG GAL 0.577465 0.865385
5 GAL NAG 0.577465 0.865385
6 NGA GAL 0.577465 0.865385
7 NAG NGA 0.569444 0.923077
8 NAG A2G 0.569444 0.923077
9 NAG NAG 0.56 0.839286
10 CBS 0.547945 0.923077
11 NAG NDG 0.547945 0.923077
12 CBS CBS 0.547945 0.923077
13 NAG GDL 0.547945 0.923077
14 MAN NAG 0.541667 0.865385
15 ALA NAG AH0 DAL 0.536842 0.945455
16 NDG NAG 0.533333 0.90566
17 MAN MAN NAG 0.530864 0.833333
18 NAG MBG 0.527027 0.867925
19 MBG A2G 0.52 0.867925
20 A2G MBG 0.52 0.867925
21 NAG NAG NAG NAG NAG 0.519481 0.90566
22 NAG NAG NAG NAG NAG NAG 0.519481 0.90566
23 NAG NAG NAG NAG NDG 0.519481 0.90566
24 NAG NAG NAG NAG NDG NAG 0.519481 0.90566
25 NAG NAG NAG NAG 0.519481 0.90566
26 NDG NAG NAG NDG 0.519481 0.90566
27 NAG NAG NAG 0.519481 0.90566
28 NDG NAG NAG NAG 0.519481 0.90566
29 CTO 0.519481 0.90566
30 NAG NAG NAG NDG 0.519481 0.90566
31 NDG NAG NAG NDG NAG 0.519481 0.90566
32 NDG NAG NAG 0.519481 0.90566
33 NAG NAG NAG NAG NAG NAG NAG NAG 0.519481 0.90566
34 NAG NAG NDG 0.519481 0.90566
35 MAG 0.515152 0.811321
36 2F8 0.515152 0.811321
37 NGA GAL FUC 0.5 0.884615
38 A2G GLA FUC 0.5 0.884615
39 FUC GL0 A2G 0.5 0.884615
40 FUC GLA A2G 0.5 0.884615
41 A2G GAL FUC 0.5 0.884615
42 FUC GAL A2G 0.5 0.884615
43 NAG NGO 0.493827 0.925926
44 NAG MAN MMA 0.487805 0.867925
45 NG1 0.485714 0.693548
46 GN1 0.485714 0.693548
47 NAG NAG NAG NAG NAG NAG NAG 0.483146 0.827586
48 NGA GAL BGC 0.481481 0.865385
49 NAG NM9 0.47619 0.872727
50 NAG GAL NAG 0.47619 0.923077
51 NOJ NAG NAG 0.471264 0.827586
52 NOJ NAG NAG NAG 0.471264 0.813559
53 NAG MUB 0.465116 0.888889
54 NAG AMU 0.465116 0.888889
55 DLD 0.45977 0.774194
56 NAG GAL BGC 0.458824 0.865385
57 FUC BGC GAL NAG 0.456522 0.884615
58 NGT NAG 0.453488 0.833333
59 NAG MAN BMA 0.453488 0.865385
60 NAG MAN MAN 0.453488 0.865385
61 GLC FUC GAL FUC A2G 0.451613 0.867925
62 BGC FUC GAL FUC A2G 0.451613 0.867925
63 NAG MAN MAN MAN NAG 0.450549 0.923077
64 NAG AMU NAG AMV 0.44086 0.872727
65 MMA MAN NAG MAN NAG NAG 0.44086 0.888889
66 6Y2 0.43956 0.705882
67 NAG NAG NGT 0.43956 0.85
68 LEC NGA 0.43956 0.705882
69 GAL NAG GAL 0.436782 0.833333
70 NAG BDP NAG BDP NAG BDP NAG 0.43617 0.888889
71 NAG GCU NAG GCU NAG GCU 5AX 0.43617 0.888889
72 GYU 0.435897 0.766667
73 3YW 0.434211 0.792453
74 NGA GLA GAL BGC 0.433333 0.865385
75 NAG NAG BMA 0.431818 0.857143
76 NAG NDG BMA 0.431818 0.857143
77 A2G GAL NAG FUC 0.431579 0.90566
78 NAG AMU ALA DGL 0.424528 0.827586
79 FUC GAL NAG A2G FUC 0.42268 0.90566
80 NAG GAL FUC FUC A2G 0.42268 0.90566
81 MA8 0.419753 0.77193
82 MLD 0.419355 0.866667
83 TNR 0.417722 0.818182
84 A2G GAL BGC FUC 0.416667 0.884615
85 NAA NAA AMI 0.414141 0.73913
86 NAG NAG BMA MAN NAG 0.413462 0.842105
87 BGA 0.412371 0.754098
88 AO3 0.412371 0.772727
89 NAG GAL GAL NAG GAL 0.411111 0.923077
90 A2G GAL 0.410256 0.865385
91 GAL NGA 0.410256 0.865385
92 GAL A2G 0.410256 0.865385
93 8VZ 0.410256 0.90566
94 GAL NGA A2G 0.409639 0.90566
95 SN5 SN5 0.407407 0.767857
96 MAN NAG GAL 0.406977 0.865385
97 GAL NAG MAN 0.406977 0.865385
98 3PV 0.40625 0.888889
99 NAG MU2 0.40566 0.813559
100 WZ5 0.40404 0.867925
101 GUM 0.40404 0.830508
102 57S 0.402299 0.6875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WJT; Ligand: NAG; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 4wjt.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5GM9 CBK 0.00008493 0.50761 None
2 5GM9 CBI 0.00008234 0.47872 None
3 1RE8 BD2 0.01593 0.41598 2.39521
4 2GU8 796 0.02954 0.40902 2.39521
5 2X4Z X4Z 0.006985 0.42296 2.99401
6 5USZ SKE 0.007861 0.41283 2.99401
7 4M0R 644 0.02639 0.40448 2.99401
8 2XMY CDK 0.03356 0.41143 3.59281
9 3F8D FAD 0.04589 0.40894 3.59281
10 4XJC TTP 0.006614 0.40834 4.19162
11 3LAD FAD 0.02383 0.40663 4.19162
12 1GPE FAD 0.02205 0.41078 4.79042
13 2F5Z FAD 0.03086 0.402 4.79042
14 1U1I NAD 0.02122 0.40139 4.79042
15 1Q9I TEO 0.0052 0.44934 5.38922
16 1Q9I FAD 0.0052 0.44934 5.38922
17 2CNE DFJ 0.02484 0.40021 5.98802
18 1UWK NAD 0.01612 0.41742 6.58683
19 1UWK URO 0.01612 0.41742 6.58683
20 4M52 FAD 0.02385 0.40661 6.58683
21 4C2V YJA 0.003284 0.43303 6.81818
22 3WMX THR 0.03767 0.40308 7.78443
23 2B6N ALA PRO THR 0.002161 0.44599 8.38323
24 4WNK 453 0.01167 0.40766 8.38323
25 4URN NOV 0.01782 0.4019 9.58084
26 4L80 OXL 0.02073 0.40304 11.3772
27 3ITJ FAD 0.03072 0.40526 11.976
28 5BVE 4VG 0.02875 0.41296 13.1737
29 2PI8 NAG NAG NAG NAG NAG NAG 0.0000006004 0.61073 22.1557
Pocket No.: 2; Query (leader) PDB : 4WJT; Ligand: NAG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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