Receptor
PDB id Resolution Class Description Source Keywords
5N7J 2 Å EC: 2.4.1.4 CRYSTAL STRUCTURE OF NEISSERIA POLYSACCHAREA AMYLOSUCRASE MU EFFICIENT FOR THE SYNTHESIS OF CONTROLLED SIZE MALTOOLIGOSA NEISSERIA POLYSACCHAREA AMYLOSUCRASE GLYCOSIDE HYDROLASE GLUCOSYL TRANSFERASE MUTNEISSERIA POLYSACCHAREA GH13 HYDROLASE
Ref.: ENGINEERING OF ANP EFFICIENT MUTANT OF NEISSERIA POLYSACCHAREA AMYLOSUCRASE FOR THE SYNTHESIS OF CON SIZE MALTOOLIGOSACCHARIDES. CARBOHYDR POLYM V. 173 403 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:706;
A:707;
 Invalid;
Invalid;
 none;
none;
 submit data
238.278 C10 H22 O6 C(COC...
TRS A:701;
 Invalid;
 none;
 submit data
122.143 C4 H12 N O3 C(C(C...
PG4 A:708;
 Invalid;
 none;
 submit data
194.226 C8 H18 O5 C(COC...
GLC FRU D:1;
C:1;
B:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
340.281 n/a O=CC1...
GLC GLC GLC E:1;
 Valid;
 none;
 submit data
488.439 n/a O(CC1...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JG9 1.66 Å EC: 2.4.1.4 CRYSTAL STRUCTURE OF AMYLOSUCRASE FROM NEISSERIA POLYSACCHAR COMPLEX WITH D-GLUCOSE NEISSERIA POLYSACCHAREA D-GLUCOSE COMPLEX TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF AMYLOSUCRASE FROM NEISSERIA POLYSACCHAREA IN COMPLEX WITH D-GLUCOSE AND THE ACT MUTANT GLU328GLN IN COMPLEX WITH THE NATURAL SUBSTR SUCROSE. BIOCHEMISTRY V. 40 9032 2001
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1MW3 - GLC FRU n/a n/a
2 1MW2 - GLC FRU n/a n/a
3 1MVY - GLC GLC GLC GLC n/a n/a
4 4FLS - GLC FRU n/a n/a
5 1MW0 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
6 1JGI - GLC FRU n/a n/a
7 1ZS2 - GLC GLC GLC GLC n/a n/a
8 1JG9 - GLC C6 H12 O6 C([C@@H]1[....
9 3UEQ - FRU GLC n/a n/a
10 1MW1 - GLC FRU n/a n/a
11 5N7J - GLC FRU n/a n/a
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1MW3 - GLC FRU n/a n/a
2 1MW2 - GLC FRU n/a n/a
3 1MVY - GLC GLC GLC GLC n/a n/a
4 4FLS - GLC FRU n/a n/a
5 1MW0 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
6 1JGI - GLC FRU n/a n/a
7 1ZS2 - GLC GLC GLC GLC n/a n/a
8 1JG9 - GLC C6 H12 O6 C([C@@H]1[....
9 3UEQ - FRU GLC n/a n/a
10 1MW1 - GLC FRU n/a n/a
11 5N7J - GLC FRU n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1MW3 - GLC FRU n/a n/a
2 1MW2 - GLC FRU n/a n/a
3 1MVY - GLC GLC GLC GLC n/a n/a
4 4FLS - GLC FRU n/a n/a
5 1MW0 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
6 1JGI - GLC FRU n/a n/a
7 1ZS2 - GLC GLC GLC GLC n/a n/a
8 1JG9 - GLC C6 H12 O6 C([C@@H]1[....
9 3UEQ - FRU GLC n/a n/a
10 1MW1 - GLC FRU n/a n/a
11 5N7J - GLC FRU n/a n/a
12 3CZG - GLC C6 H12 O6 C([C@@H]1[....
13 3CZL - GLC C6 H12 O6 C([C@@H]1[....
14 3UER - GLC FRU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC FRU; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC FRU 1 1
2 GLC FRU GLA 0.761905 0.972973
3 FRU GLC GLA 0.5 0.921053
4 GLC FRU GLA GLA GLA 0.492958 0.921053
5 GLC FRU GLA GLA 0.492958 0.921053
6 GLC FRU FRU FRU 0.492958 0.921053
7 ZEE UEA FRU FRU FRU 0.492958 0.921053
8 GLC FRU FRU 0.457143 0.921053
9 ARA TT7 4GL 0.445783 0.744681
Ligand no: 2; Ligand: GLC GLC GLC; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC 1 1
2 BGC BGC GLC BGC XYS BGC XYS XYS 0.690141 0.972222
3 MAN BMA BMA 0.65625 1
4 BGC GLC GLC 0.651515 0.942857
5 BGC BGC BGC XYS XYS GAL 0.6375 0.972222
6 GLC GLC GLC GLC GLC 0.614286 0.942857
7 BGC GLC GLC GLC 0.614286 0.942857
8 MAN MAN BMA 0.602941 1
9 BGC BGC BGC BGC 0.597222 0.942857
10 BMA MAN MAN 0.573529 0.942857
11 BGC BGC XYS XYS GAL 0.573171 0.944444
12 BGC BGC BGC XYS XYS GAL GAL 0.573171 0.944444
13 BGC GLC GLC GLC GLC GLC 0.571429 0.942857
14 BGC GLC GLC GLC GLC 0.571429 0.942857
15 BGC BGC XYS GAL 0.552632 0.944444
16 GLC GLC XYS XYS 0.547945 0.916667
17 BGC BGC XYS BGC XYS XYS GAL 0.546512 0.944444
18 BGC BGC BGC XYS 0.538462 0.944444
19 BGC BGC BGC XYS BGC XYS XYS 0.5375 0.944444
20 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.534091 0.944444
21 BGC BGC BGC XYS BGC XYS XYS GAL 0.534091 0.944444
22 MMA MAN 0.53125 0.891892
23 BMA BMA BMA BMA GLA 0.52 0.942857
24 GLC AGL 0.514706 0.755556
25 MMA MAN MAN 0.513889 0.891892
26 BGC BGC BGC XYS BGC XYS 0.506173 0.944444
27 BGC BGC BGC BGC BGC XYS 0.493976 0.944444
28 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.493976 0.944444
29 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.493976 0.944444
30 BGC BGC BGC XYS BGC XYS GAL 0.488636 0.944444
31 AHR AHR AHR AHR AHR 0.484375 0.810811
32 AHR AHR AHR AHR 0.484375 0.810811
33 AHR AHR AHR AHR AHR AHR 0.484375 0.810811
34 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.480519 0.942857
35 MAN MAN MAN MAN MAN MAN MAN 0.47619 0.942857
36 H1M MAN MAN 0.474359 0.871795
37 NBG BGC BGC XYS BGC XYS XYS 0.47191 0.708333
38 BMA MAN MAN MAN 0.4625 0.868421
39 MAN MAN MAN 0.4625 0.916667
40 1GN ACY GAL 1GN BGC ACY GAL BGC 0.461538 0.66
41 AHR AHR 0.460317 0.810811
42 G2F BGC BGC BGC BGC BGC 0.453333 0.871795
43 NAG BMA 0.453333 0.693878
44 NAG GAL BGC GAL 0.440476 0.702128
45 BMA MAN MAN MAN MAN 0.440476 0.891892
46 BMA NGT MAN MAN 0.43956 0.634615
47 BMA BMA BMA BMA GLA BMA GLA 0.436782 0.868421
48 GLC EDO GLC 0.43662 0.944444
49 FRU GLC GLA 0.435897 0.846154
50 NAG NAG BMA MAN MAN MAN MAN 0.433962 0.673077
51 NAG NAG MAN MAN MAN 0.431579 0.66
52 NOJ BGC 0.430556 0.73913
53 Z9N GLC 0.430556 0.846154
54 GLC FRU GLA GLA GLA 0.43038 0.846154
55 GLC FRU GLA GLA 0.43038 0.846154
56 QPU 0.426829 0.772727
57 IFM MAN 0.424658 0.717391
58 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.418367 0.702128
59 BGC GLA GAL 0.41791 0.942857
60 NGB 0.414634 0.6
61 GAL GLA 0.411765 0.942857
62 NOJ GLC 0.410959 0.73913
63 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.408451 0.942857
64 MAN BMA BMA BMA BMA BMA BMA 0.408451 0.942857
65 GLC GLC GLC GLC BGC GLC GLC 0.408451 0.942857
66 GLO BGC BGC XYS BGC XYS XYS 0.408163 0.918919
67 LSE 0.407407 0.66
68 BQZ 0.40625 0.857143
69 MAN MAN 0.405797 0.942857
70 GLC FRU GLA 0.404762 0.846154
71 BGC BGC BGC BGC BGC BGC 0.402778 0.942857
72 GLC BGC BGC BGC 0.402778 0.942857
73 BGC BGC BGC 0.402778 0.942857
74 BGC BGC BGC BGC BGC 0.402778 0.942857
75 BGC BGC BGC BGC BGC BGC BGC 0.402778 0.942857
76 5QP 0.402778 0.942857
77 NAG BMA MAN MAN MAN MAN 0.4 0.702128
78 MGL GAL 0.4 0.891892
79 RZM 0.4 0.695652
80 GPM GLC 0.4 0.733333
81 BGC GAL GLA 0.4 0.942857
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC FRU; Similar ligands found: 23
No: Ligand Similarity coefficient
1 GLC Z9N 0.9697
2 MAN MAN 0.9233
3 FRU FRU 0.9109
4 MMA MAN 0.9053
5 RRY RRJ 0.9023
6 BDF GLC 0.9009
7 FRU GLC 0.8988
8 TW7 GLC 0.8931
9 GLC GLC 0.8902
10 GLA GLC 0.8842
11 ADA AQA 0.8838
12 GLC IFM 0.8831
13 4UO 0.8776
14 GLC 7LQ 0.8767
15 GAL GLA 0.8744
16 ADA ADA 0.8733
17 GLC DMJ 0.8705
18 B1T 0.8679
19 9E3 0.8670
20 GLA GLA 0.8647
21 RR7 GLC 0.8636
22 4P8 0.8619
23 CQW 0.8506
Ligand no: 2; Ligand: GLC GLC GLC; Similar ligands found: 10
No: Ligand Similarity coefficient
1 LAG 0.9370
2 XYP GLC GLC 0.9331
3 GLC DAF 0.9325
4 GLC AC1 0.9214
5 XYS GLC GLC 0.9182
6 LM2 0.9162
7 SOR GLC GLC 0.8879
8 BMA BMA BMA 0.8877
9 GLC BGC BGC 0.8707
10 GAL GAL GAL 0.8638
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JG9; Ligand: GLC; 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: 1jg9.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JG9; Ligand: GLC; 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: 1jg9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JG9; Ligand: GLC; Similar sites found with APoc: 10
This union binding pocket(no: 3) in the query (biounit: 1jg9.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 3GBE NOJ 15.7706
2 4HPH GLC FRU 16.1002
3 5DO8 BGC 16.5766
4 5DO8 BGC 16.5766
5 5DO8 BGC 16.5766
6 3WY2 BGC 17.1004
7 5WCZ NOJ 17.5768
8 5WCZ NOJ 17.5768
9 2ZID GLC GLC GLC 17.8637
10 2PWG CTS 39.2086
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