Receptor
PDB id Resolution Class Description Source Keywords
1P6W 2 Å EC: 3.2.1.1 CRYSTAL STRUCTURE OF BARLEY ALPHA-AMYLASE ISOZYME 1 (AMY1) I WITH THE SUBSTRATE ANALOGUE, METHYL 4I,4II,4III-TRI- T HIOMALTOTETRAOSIDE (THIO-DP4) HORDEUM VULGARE ALPHA-AMYLASE BARLEY ISOZYME 1 BETA-ALPHA-BARREL SUGAR TBINDING SITE SUBSTRATE ANALOGUE HYDROLASE
Ref.: THE STRUCTURE OF BARLEY ALPHA-AMYLASE ISOZYME 1 REV NOVEL ROLE OF DOMAIN C IN SUBSTRATE RECOGNITION AND A PAIR OF SUGAR TONGS STRUCTURE V. 11 973 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:500;
A:501;
A:502;
A:503;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
GTM SGC SGC BGC B:1;
 Valid;
 none;
 submit data
728.807 n/a S(C1C...
SGC GLC C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QPU 1.7 Å EC: 3.2.1.1 SUGAR TONGS MUTANT S378P IN COMPLEX WITH ACARBOSE HORDEUM VULGARE ALPHA BETA 8 BARREL SUGAR TONGS MUTANT COMPLEX CARBOHYDRATMETABOLISM GERMINATION GLYCOSIDASE HYDROLASE METAL-BINDSECRETED
Ref.: THE 'PAIR OF SUGAR TONGS' SITE ON THE NON-CATALYTIC OF BARLEY ALPHA-AMYLASE PARTICIPATES IN SUBSTRATE B AND ACTIVITY FEBS J. V. 274 5055 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1P6W - GTM SGC SGC BGC n/a n/a
2 1RP9 - GLC GLC DAF n/a n/a
3 1RPK - GLC DAF n/a n/a
4 1RP8 - GLC GLC GLC GLC GLC n/a n/a
5 2QPU - QPU C19 H35 N O12 CC1[C@H]([....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1P6W - GTM SGC SGC BGC n/a n/a
2 1RP9 - GLC GLC DAF n/a n/a
3 1RPK - GLC DAF n/a n/a
4 1RP8 - GLC GLC GLC GLC GLC n/a n/a
5 2QPU - QPU C19 H35 N O12 CC1[C@H]([....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1P6W - GTM SGC SGC BGC n/a n/a
2 1RP9 - GLC GLC DAF n/a n/a
3 1RPK - GLC DAF n/a n/a
4 1RP8 - GLC GLC GLC GLC GLC n/a n/a
5 2QPU - QPU C19 H35 N O12 CC1[C@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GTM SGC SGC BGC; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 GTM SGC SGC BGC 1 1
2 MA3 SGC SSG SSG BGC 1 1
3 MGL SGC SGC GLC 0.738462 1
4 MA3 MA2 0.714286 0.9
5 U2A BGC 0.637931 1
6 GTM BGC BGC 0.626866 1
7 SGC SGC BGC 0.610169 0.921053
8 Z4R MAN 0.6 1
9 SSG SGC SSG GLC 0.590164 0.894737
10 MGL SGC BGC BGC 0.547945 1
11 SGC BGC 0.542373 0.921053
12 MA1 GLC 0.52459 0.894737
13 SGC BGC SGC BGC SGC BGC SGC BGC 0.520548 0.947368
14 GTM BGC BGC GDA 0.506494 0.808511
15 U1Y BGC 0.476923 1
16 YIO GAL 0.471698 0.894737
17 AMG 0.462963 0.842105
18 GYP 0.462963 0.842105
19 MBG 0.462963 0.842105
20 MMA 0.462963 0.842105
Ligand no: 2; Ligand: SGC GLC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: GTM SGC SGC BGC; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: SGC GLC; Similar ligands found: 36
No: Ligand Similarity coefficient
1 SGC GLC 1.0000
2 BGC GLC 0.9405
3 GLC GLC 0.9403
4 RR7 GLC 0.9213
5 TW7 GLC 0.9187
6 BGC BGC 0.9163
7 NOJ GLC 0.9119
8 BGC GAL 0.9082
9 GDQ GLC 0.9070
10 GCS GCS 0.9027
11 GLC IFM 0.9015
12 MA1 GLC 0.9009
13 BQZ 0.9002
14 ABL 0.8981
15 FRU GLC 0.8978
16 RZM 0.8976
17 GLC 7LQ 0.8972
18 XMM 0.8932
19 MAN GLC 0.8888
20 DGO Z61 0.8878
21 GLF B8D 0.8874
22 NOY BGC 0.8863
23 BGC OXZ 0.8820
24 GLC DMJ 0.8806
25 BDF GLC 0.8798
26 GLC GAL 0.8781
27 GLA GLA 0.8763
28 7D1 MAN 0.8742
29 BMA BMA 0.8711
30 MGL SGC 0.8697
31 BMA MAN 0.8696
32 BGC BMA 0.8688
33 GAL GAL 0.8659
34 9MR 0.8651
35 GLC GLA 0.8629
36 MAN MAN 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QPU; Ligand: QPU; 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: 2qpu.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QPU; Ligand: QPU; 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: 2qpu.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2qpu.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2QPU; Ligand: QPU; 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: 2qpu.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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