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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 1443 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 1205 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 1039 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: 101
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 NAG 0.577465 0.865385
6 NAG GAL 0.577465 0.865385
7 NGA GAL 0.575342 0.814815
8 NAG A2G 0.569444 0.923077
9 NAG NGA 0.569444 0.923077
10 NAG NDG 0.56 0.839286
11 NAG NAG 0.56 0.839286
12 ALA NAG AH0 DAL 0.554348 0.945455
13 CBS CBS 0.547945 0.923077
14 CBS 0.547945 0.923077
15 NDG NAG 0.547945 0.923077
16 NAG GDL 0.547945 0.923077
17 GAL NGA A2G 0.545455 0.923077
18 NAG MAN BMA 0.531646 0.865385
19 MAN MAN NAG 0.530864 0.833333
20 NAG NAG NAG NAG 0.530864 0.842105
21 NAG NAG NAG 0.530864 0.842105
22 NAG MBG 0.527027 0.867925
23 NOJ NAG NAG NAG 0.52381 0.8
24 NOJ NAG NAG 0.52381 0.813559
25 A2G MBG 0.52 0.867925
26 MBG A2G 0.52 0.867925
27 NAG NAG NDG 0.519481 0.90566
28 CTO 0.519481 0.90566
29 NAG NAG NDG NAG 0.519481 0.90566
30 NDG NAG NAG 0.519481 0.90566
31 NAG NAG NAG NAG NDG 0.519481 0.90566
32 NAG NAG NAG NAG NAG 0.519481 0.90566
33 NAG NAG NAG NAG NAG NAG 0.519481 0.90566
34 NAG NAG NAG NDG 0.519481 0.90566
35 NAG NAG NAG NAG NAG NAG NAG NAG 0.519481 0.90566
36 NDG NAG NAG NAG 0.519481 0.90566
37 NDG NAG NAG NDG 0.519481 0.90566
38 2F8 0.515152 0.811321
39 MAG 0.515152 0.811321
40 NGA GAL FUC 0.5 0.884615
41 FUC GAL A2G 0.5 0.884615
42 A2G GAL FUC 0.5 0.884615
43 A2G GLA FUC 0.5 0.884615
44 FUC GLA A2G 0.5 0.884615
45 NAG MAN 0.493506 0.867925
46 NAG MAN MMA 0.487805 0.867925
47 NG1 0.485714 0.693548
48 GN1 0.485714 0.693548
49 NGA GAL BGC 0.481481 0.865385
50 NAG NM9 0.47619 0.872727
51 NAG GAL NAG 0.47619 0.923077
52 NAG MUB 0.465116 0.888889
53 NAG AMU 0.465116 0.888889
54 DLD 0.45977 0.774194
55 NAG GAL BGC 0.458824 0.865385
56 FHY 0.456522 0.875
57 FUC BGC GAL NAG 0.456522 0.884615
58 NAG MAN MAN 0.453488 0.865385
59 NGT NAG 0.453488 0.833333
60 BGC FUC GAL FUC A2G 0.451613 0.867925
61 GLC FUC GAL FUC A2G 0.451613 0.867925
62 NAG MAN MAN MAN NAG 0.450549 0.923077
63 MMA MAN NAG MAN NAG NAG 0.44086 0.888889
64 NAG AMU NAG AMV 0.44086 0.872727
65 NAG NAG NGT 0.43956 0.85
66 LEC NGA 0.43956 0.705882
67 6Y2 0.43956 0.705882
68 GAL NAG GAL 0.436782 0.833333
69 NAG BDP NAG BDP NAG BDP NAG 0.43617 0.888889
70 GYU 0.435897 0.766667
71 3YW 0.434211 0.792453
72 NGA GLA GAL BGC 0.433333 0.865385
73 NAG NDG BMA 0.431818 0.857143
74 NAG NAG BMA 0.431818 0.857143
75 FUC GAL NAG A2G 0.431579 0.90566
76 A2G GAL NAG FUC 0.431579 0.90566
77 BMA Z4Y NAG 0.423913 0.849057
78 NAG GAL FUC FUC A2G 0.42268 0.90566
79 FUC GAL NAG A2G FUC 0.42268 0.90566
80 MA8 0.419753 0.77193
81 MLD 0.419355 0.866667
82 TNR 0.417722 0.818182
83 A2G GAL BGC FUC 0.416667 0.884615
84 NAG NAG BMA MAN NAG 0.413462 0.842105
85 NAA NAA AMI 0.412371 0.772727
86 AO3 0.412371 0.772727
87 BGA 0.412371 0.754098
88 NAG GAL GAL NAG GAL 0.411111 0.923077
89 8VZ 0.410256 0.90566
90 A2G GAL 0.410256 0.865385
91 GAL NGA 0.410256 0.865385
92 GAL A2G 0.410256 0.865385
93 NAG AMU ALA DGL 0.409524 0.827586
94 GAL NAG GAL BGC 0.408602 0.833333
95 SN5 SN5 0.407407 0.767857
96 GAL NAG MAN 0.406977 0.865385
97 3PV 0.40625 0.888889
98 NAG MU2 0.40566 0.813559
99 GUM 0.40404 0.830508
100 WZ5 0.40404 0.867925
101 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 with APoc: 74
This union binding pocket(no: 1) in the query (biounit: 4wjt.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5GM9 CBI None
2 2O1C PPV None
3 5GM9 CBK None
4 1SQL GUN None
5 2OFD NGA None
6 4YKI GLY 1.79641
7 1RE8 BD2 2.39521
8 2GU8 796 2.39521
9 1T3D CYS 2.39521
10 5XVG 8FX 2.99401
11 5USZ SKE 2.99401
12 1W0O SIA 2.99401
13 5KOD AMP 2.99401
14 4M0R 644 2.99401
15 4B5W PYR 2.99401
16 5NM7 GLY 3.59281
17 5XQL C2E 3.59281
18 2VWT PYR 3.59281
19 5EW9 5VC 3.59281
20 2XMY CDK 3.59281
21 3F8D FAD 3.59281
22 2V5K OXM 4.19162
23 3BZ3 YAM 4.19162
24 5C9P FUC 4.19162
25 4XJC TTP 4.19162
26 3LAD FAD 4.19162
27 2D3Y DU 4.19162
28 5O2J 2PO 4.19162
29 4KS7 X4Z 4.79042
30 1GPE FAD 4.79042
31 5J5Z FAD 4.79042
32 3B9Q MLI 4.79042
33 2AWN ADP 4.79042
34 2F5Z FAD 4.79042
35 4E28 9MZ 4.79042
36 1U1I NAD 4.79042
37 1Q9I FAD 5.38922
38 1Q9I TEO 5.38922
39 1GET FAD 5.38922
40 6FP4 FAD 5.38922
41 6FP4 E1T 5.38922
42 3B6R CRN 5.98802
43 6C90 ADP 5.98802
44 2Y65 ADP 5.98802
45 2CNE DFJ 5.98802
46 1UWK URO 6.58683
47 1UWK NAD 6.58683
48 2Q37 3AL 6.58683
49 4M52 FAD 6.58683
50 5O2N FLC 6.58683
51 4C2V YJA 6.81818
52 3WMX THR 7.78443
53 2B6N ALA PRO THR 8.38323
54 4WNK 453 8.38323
55 5YK1 ANP 8.38323
56 4EUU BX7 8.38323
57 3B8I OXL 8.98204
58 3IAE D7K 9.58084
59 1XVB BBU 9.58084
60 4NW6 2NS 9.58084
61 4URN NOV 9.58084
62 1IZC PYR 10.7784
63 2V92 ATP 10.7784
64 5L2R MLA 11.3772
65 4L80 OXL 11.3772
66 4GKY MAN 11.976
67 3ITJ FAD 11.976
68 5F1V 3VN 12.5749
69 5BVE 4VG 13.1737
70 4JGP PYR 13.7725
71 1RYI GOA 14.9701
72 1RYI FAD 14.9701
73 1NE7 AGP 16.7665
74 2PI8 NAG NAG NAG NAG NAG NAG 22.1557
Pocket No.: 2; Query (leader) PDB : 4WJT; Ligand: NAG; Similar sites found with APoc: 51
This union binding pocket(no: 2) in the query (biounit: 4wjt.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2W68 SIA GAL BGC 1.79641
2 1IIM TTP 1.79641
3 1XG4 ICT 1.79641
4 4WB6 ATP 2.39521
5 5HV7 RBL 2.39521
6 4LZB URA 2.39521
7 5LI1 ANP 2.39521
8 1Q19 SSC 2.39521
9 1D4D FAD 2.99401
10 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 3.59281
11 2JDR L20 3.59281
12 5UKL SIX 3.59281
13 5ESO ISC 3.59281
14 5ESO TDP 3.59281
15 4GJ3 0XP 4.19162
16 5K0A FAD 4.19162
17 1YFS ALA 4.79042
18 5EOO CIT 4.79042
19 1QNF FAD 4.79042
20 1QXO FMN 5.38922
21 2R5T ANP 5.98802
22 5I60 67W 5.98802
23 1PVN MZP 5.98802
24 6BXI ANP 5.98802
25 2RIO ADP 5.98802
26 1Q8Y ADP 6.58683
27 3W2E NAD 6.58683
28 3W2E FAD 6.58683
29 1BG2 ADP 6.58683
30 5IE3 AMP 6.58683
31 5IE3 OXD 6.58683
32 1QX4 FAD 7.18563
33 4UP3 FAD 7.78443
34 4Z87 GDP 7.78443
35 5EOB 5QQ 8.98204
36 3CX8 GSP 8.98204
37 5G1X ADP 9.52381
38 1GPM AMP 9.58084
39 6GEH FAD 9.58084
40 5J5R IMP 9.58084
41 5J5R 6G1 9.58084
42 2QCS ANP 10.1796
43 3FHI ANP 11.039
44 5KJK SAM 11.976
45 5KJK 6T1 11.976
46 2E5V FAD 11.976
47 5ZYN FAD 12.5749
48 4FG8 ATP 13.1737
49 5BO9 SIA GAL NGS 13.7725
50 4W93 3L9 14.3713
51 3IGO ANP 14.3713
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