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Receptor
PDB id Resolution Class Description Source Keywords
3UER 2.1 Å EC: 2.4.1.4 CRYSTAL STRUCTURE OF AMYLOSUCRASE FROM DEINOCOCCUS GEOTHERMA COMPLEX WITH TURANOSE DEINOCOCCUS GEOTHERMALIS ALPHA/BETA-BARREL CARBOHYDRATE TRANSFERASE GLUCOSYLTRANSFGLYCOSIDE HYDROLASE THERMOSTABILITY AMYLOSE SYNTHESIS SUISOMERIZATION
Ref.: STRUCTURAL INVESTIGATION OF THE THERMOSTABILITY AND SPECIFICITY OF AMYLOSUCRASE FROM THE BACTERIUM DEIN GEOTHERMALIS. J.BIOL.CHEM. V. 287 6642 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BTU A:701;
Valid;
none;
submit data
342.296 C12 H22 O11 C([C@...
TUR A:700;
Valid;
none;
submit data
342.296 C12 H22 O11 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UER 2.1 Å EC: 2.4.1.4 CRYSTAL STRUCTURE OF AMYLOSUCRASE FROM DEINOCOCCUS GEOTHERMA COMPLEX WITH TURANOSE DEINOCOCCUS GEOTHERMALIS ALPHA/BETA-BARREL CARBOHYDRATE TRANSFERASE GLUCOSYLTRANSFGLYCOSIDE HYDROLASE THERMOSTABILITY AMYLOSE SYNTHESIS SUISOMERIZATION
Ref.: STRUCTURAL INVESTIGATION OF THE THERMOSTABILITY AND SPECIFICITY OF AMYLOSUCRASE FROM THE BACTERIUM DEIN GEOTHERMALIS. J.BIOL.CHEM. V. 287 6642 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UER - TUR C12 H22 O11 C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UER - TUR C12 H22 O11 C([C@@H]1[....
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 - SUC C12 H22 O11 C([C@@H]1[....
2 1MW2 - SUC C12 H22 O11 C([C@@H]1[....
3 1MVY - GLC GLC GLC GLC n/a n/a
4 4FLS - SUC C12 H22 O11 C([C@@H]1[....
5 1MW0 - GLC GLC GLC GLC GLC GLC GLC n/a n/a
6 1JGI - SUC C12 H22 O11 C([C@@H]1[....
7 1ZS2 - GLC GLC GLC GLC n/a n/a
8 1JG9 - GLC C6 H12 O6 C([C@@H]1[....
9 3UEQ - OTU C12 H22 O11 C([C@@H]1[....
10 1MW1 - SUC C12 H22 O11 C([C@@H]1[....
11 5N7J - SUC C12 H22 O11 C([C@@H]1[....
12 3CZG - GLC C6 H12 O6 C([C@@H]1[....
13 3CZL - GLC C6 H12 O6 C([C@@H]1[....
14 3UER - TUR C12 H22 O11 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BTU; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 TUR 1 1
2 GLC FRU 1 1
3 BTU 1 1
4 GLC BDF 0.583333 0.871795
5 BMA FRU 0.551724 1
6 FRU GAL 0.551724 1
7 TRE 0.520833 0.842105
8 BGC BGC BGC FRU 0.477612 0.973684
9 BQZ 0.462963 0.763158
10 RZM 0.42623 0.777778
11 GLA MBG 0.423729 0.8
12 LAT GLA 0.423729 0.842105
13 2M4 0.423729 0.842105
14 B2G 0.416667 0.842105
15 CBI 0.416667 0.842105
16 LAT 0.416667 0.842105
17 CBK 0.416667 0.842105
18 MAB 0.416667 0.842105
19 N9S 0.416667 0.842105
20 GAL BGC 0.416667 0.842105
21 M3M 0.416667 0.842105
22 LBT 0.416667 0.842105
23 BMA GAL 0.416667 0.842105
24 LB2 0.416667 0.842105
25 GLA GLA 0.416667 0.842105
26 MAL 0.416667 0.842105
27 GLA GAL 0.416667 0.842105
28 BGC BMA 0.416667 0.842105
29 BGC GAL 0.416667 0.842105
30 GLC GAL 0.416667 0.842105
31 MAN GLC 0.416667 0.842105
32 NGR 0.416667 0.842105
33 GLC IFM 0.415385 0.666667
34 MAN IFM 0.415385 0.666667
35 5QP 0.40625 0.794872
36 GAL MBG 0.403226 0.8
37 T6P 0.403226 0.702128
38 M13 0.403226 0.8
39 MDM 0.403226 0.8
40 DR5 0.403226 0.8
41 MMA MAN 0.403226 0.8
Ligand no: 2; Ligand: TUR; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 TUR 1 1
2 GLC FRU 1 1
3 BTU 1 1
4 GLC BDF 0.583333 0.871795
5 BMA FRU 0.551724 1
6 FRU GAL 0.551724 1
7 TRE 0.520833 0.842105
8 BGC BGC BGC FRU 0.477612 0.973684
9 BQZ 0.462963 0.763158
10 RZM 0.42623 0.777778
11 GLA MBG 0.423729 0.8
12 LAT GLA 0.423729 0.842105
13 2M4 0.423729 0.842105
14 B2G 0.416667 0.842105
15 CBI 0.416667 0.842105
16 LAT 0.416667 0.842105
17 CBK 0.416667 0.842105
18 MAB 0.416667 0.842105
19 N9S 0.416667 0.842105
20 GAL BGC 0.416667 0.842105
21 M3M 0.416667 0.842105
22 LBT 0.416667 0.842105
23 BMA GAL 0.416667 0.842105
24 LB2 0.416667 0.842105
25 GLA GLA 0.416667 0.842105
26 MAL 0.416667 0.842105
27 GLA GAL 0.416667 0.842105
28 BGC BMA 0.416667 0.842105
29 BGC GAL 0.416667 0.842105
30 GLC GAL 0.416667 0.842105
31 MAN GLC 0.416667 0.842105
32 NGR 0.416667 0.842105
33 GLC IFM 0.415385 0.666667
34 MAN IFM 0.415385 0.666667
35 5QP 0.40625 0.794872
36 GAL MBG 0.403226 0.8
37 T6P 0.403226 0.702128
38 M13 0.403226 0.8
39 MDM 0.403226 0.8
40 DR5 0.403226 0.8
41 MMA MAN 0.403226 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UER; Ligand: BTU; Similar sites found with APoc: 55
This union binding pocket(no: 1) in the query (biounit: 3uer.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5SWI BMA 1.37405
2 3KLL MAL 1.52672
3 2FHF GLC GLC GLC GLC 1.67939
4 1WKM MET 1.69492
5 3HPY MCT 2.26537
6 5JBE GLC GLC GLC GLC GLC 2.29008
7 4S3R 7SA 2.59542
8 1G94 DAF GLC DAF GLC GLC 2.67857
9 8CGT TM6 3.35878
10 4W93 3L9 3.83065
11 5CPS GLC GLC GLC GLC GLC GLC GLC GLC 4.25532
12 5CPS GLC GLC GLC GLC GLC GLC GLC GLC GLC 4.25532
13 1XKD ICT 4.36782
14 1JDC GLC GLC GLC GLC 4.4289
15 4TVD BGC 5.80153
16 2GJP BGC GLC DAF GLC GLC GLC DAF 6.39175
17 3BMW GLC GLC G6D ACI GLC GLC GLC 6.41221
18 1QHO ABD 6.41221
19 2D3N GLC GLC GLC GLC 6.59794
20 2D3N GLC 6.59794
21 2D3N GLC GLC GLC GLC GLC GLC 6.59794
22 2OCI TYC 6.69291
23 6BS6 GLC GLC GLC GLC 8.24428
24 6BS6 GLC GLC GLC GLC GLC GLC GLC 8.24428
25 3EDF ACX 8.31947
26 3EDF CE6 8.31947
27 1GJW MAL 8.47724
28 1NWW HPN 8.72483
29 1PIG AGL GLC HMC AGL GLC BGC 8.87097
30 1UA7 ACI GLD GLC ACI G6D BGC 9.24171
31 1J0I GLC GLC GLC 9.52381
32 3VM7 GLC 9.7561
33 1UH4 GLC GLC GLC 10.8397
34 1VB9 GLC GLC GLC GLC GLC GLC 10.9924
35 5CGM MAL 11.7557
36 5A2B MAL 12.3664
37 2CXG GLC G6D ACI GLC 12.3664
38 1UKQ GLC ACI G6D GLC 12.5191
39 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 13.0217
40 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 13.5878
41 4E2O ACI G6D GLC ACI G6D BGC 13.8931
42 3WY2 BGC 15.9851
43 3AXI GLC 16.129
44 5BRP PNG 16.5493
45 2PWG CTS 17.446
46 4HPH SUC 17.5313
47 4U31 MVP 17.7099
48 3GBE NOJ 18.2796
49 5WCZ NOJ 18.7713
50 2GDV BGC 19.246
51 5ZCE MTT 19.8198
52 2ZID GLC GLC GLC 19.8895
53 5DO8 BGC 21.0811
54 6A0J GLC GLC GLC GLC 22.7176
55 1LWJ ACG 24.263
Pocket No.: 2; Query (leader) PDB : 3UER; Ligand: BTU; 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: 3uer.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3UER; Ligand: TUR; Similar sites found with APoc: 55
This union binding pocket(no: 3) in the query (biounit: 3uer.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5SWI BMA 1.37405
2 3KLL MAL 1.52672
3 2FHF GLC GLC GLC GLC 1.67939
4 1WKM MET 1.69492
5 3HPY MCT 2.26537
6 5JBE GLC GLC GLC GLC GLC 2.29008
7 4S3R 7SA 2.59542
8 1G94 DAF GLC DAF GLC GLC 2.67857
9 8CGT TM6 3.35878
10 4W93 3L9 3.83065
11 5CPS GLC GLC GLC GLC GLC GLC GLC GLC 4.25532
12 5CPS GLC GLC GLC GLC GLC GLC GLC GLC GLC 4.25532
13 1XKD ICT 4.36782
14 1JDC GLC GLC GLC GLC 4.4289
15 4TVD BGC 5.80153
16 2GJP BGC GLC DAF GLC GLC GLC DAF 6.39175
17 3BMW GLC GLC G6D ACI GLC GLC GLC 6.41221
18 1QHO ABD 6.41221
19 2D3N GLC GLC GLC GLC GLC GLC 6.59794
20 2D3N GLC 6.59794
21 2D3N GLC GLC GLC GLC 6.59794
22 2OCI TYC 6.69291
23 6BS6 GLC GLC GLC GLC 8.24428
24 6BS6 GLC GLC GLC GLC GLC GLC GLC 8.24428
25 3EDF ACX 8.31947
26 3EDF CE6 8.31947
27 1GJW MAL 8.47724
28 1NWW HPN 8.72483
29 1PIG AGL GLC HMC AGL GLC BGC 8.87097
30 1UA7 ACI GLD GLC ACI G6D BGC 9.24171
31 1J0I GLC GLC GLC 9.52381
32 3VM7 GLC 9.7561
33 1UH4 GLC GLC GLC 10.8397
34 1VB9 GLC GLC GLC GLC GLC GLC 10.9924
35 5CGM MAL 11.7557
36 5A2B MAL 12.3664
37 2CXG GLC G6D ACI GLC 12.3664
38 1UKQ GLC ACI G6D GLC 12.5191
39 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 13.0217
40 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 13.5878
41 4E2O ACI G6D GLC ACI G6D BGC 13.8931
42 3WY2 BGC 15.9851
43 3AXI GLC 16.129
44 5BRP PNG 16.5493
45 2PWG CTS 17.446
46 4HPH SUC 17.5313
47 4U31 MVP 17.7099
48 3GBE NOJ 18.2796
49 5WCZ NOJ 18.7713
50 2GDV BGC 19.246
51 5ZCE MTT 19.8198
52 2ZID GLC GLC GLC 19.8895
53 5DO8 BGC 21.0811
54 6A0J GLC GLC GLC GLC 22.7176
55 1LWJ ACG 24.263
Pocket No.: 4; Query (leader) PDB : 3UER; Ligand: TUR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3uer.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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