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) IN COMPLEX WITH THE SUBSTRATE ANALOGUE, METHYL 4I,4II,4III-T RI-THIOMALTOTETRAOSIDE (THIO-DP4) HORDEUM VULGARE ALPHA-AMYLASE BARLEY ISOZYME 1 BETA-ALPHA-BARREL X-RAY DIFFRACTION SUGAR TONGS BINDING SITE SUBSTRATE ANALOGUE HYDROLASE
Ref.: THE STRUCTURE OF BARLEY ALPHA-AMYLASE ISOZYME 1 REVEALS A NOVEL ROLE OF DOMAIN C IN SUBSTRATE RECOGNITION AND BINDING: 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
BGC SGC SGC GTM A:5000;
Valid;
none;
submit data
728.807 n/a S(C1C...
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...
GLC SGC A:6000;
A:7000;
Valid;
Valid;
none;
none;
submit data
358.364 n/a S(C1C...
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 14 families.
1 1P6W - GLC SGC n/a n/a
2 1RP9 - DAF BGC GLC n/a n/a
3 1RPK - DAF GLC n/a n/a
4 1RP8 - GLC GLC BGC GLC GLC GLC GLC n/a n/a
5 2QPU - QPS C25 H43 N O18 C[C@@H]1[C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1P6W - GLC SGC n/a n/a
2 1RP9 - DAF BGC GLC n/a n/a
3 1RPK - DAF GLC n/a n/a
4 1RP8 - GLC GLC BGC GLC GLC GLC GLC n/a n/a
5 2QPU - QPS C25 H43 N O18 C[C@@H]1[C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1P6W - GLC SGC n/a n/a
2 1RP9 - DAF BGC GLC n/a n/a
3 1RPK - DAF GLC n/a n/a
4 1RP8 - GLC GLC BGC GLC GLC GLC GLC n/a n/a
5 2QPU - QPS C25 H43 N O18 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC SGC SGC GTM; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC SSG SSG SGC MA3 1 1
2 BGC SGC SGC GTM 1 1
3 GLC SSG SGC SGC MA3 1 1
4 GLC SGC SGC MGL 0.738462 1
5 MA2 MA3 0.714286 0.9
6 SMD 0.637931 1
7 GTM BGC BGC 0.626866 1
8 GS1 GLC GS1 0.610169 0.921053
9 SGC SGC BGC 0.610169 0.921053
10 WZ1 0.6 1
11 GLC SSG SSG SGC 0.590164 0.894737
12 BGC BGC SGC MGL 0.547945 1
13 MGL SGC GLC GLC 0.547945 1
14 MGL SGC BGC BGC 0.547945 1
15 GLC SGC 0.542373 0.921053
16 TCB 0.542373 0.921053
17 GLC MA1 0.52459 0.894737
18 WZ2 0.521127 1
19 BGC SGC BGC SGC BGC SGC BGC SGC 0.520548 0.947368
20 TM6 0.520548 0.947368
21 TM5 0.506667 0.947368
22 GTM BGC BGC GDA 0.506494 0.808511
23 1LL 0.471698 0.894737
24 TDG 0.471698 0.894737
25 GYP 0.462963 0.842105
26 MBG 0.462963 0.842105
27 MMA 0.462963 0.842105
28 AMG 0.462963 0.842105
Ligand no: 2; Ligand: GLC SGC; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 TCB 1 1
2 GLC SGC 1 1
3 SGC SGC BGC 0.911111 1
4 GS1 GLC GS1 0.911111 1
5 BGC SGC BGC SGC BGC SGC BGC SGC 0.672131 0.972222
6 TM6 0.672131 0.972222
7 1FT 0.660714 0.76087
8 GLC MA1 0.615385 0.971429
9 GLC SSG SSG SGC 0.571429 0.971429
10 TDG 0.568182 0.971429
11 1LL 0.568182 0.971429
12 BGC SSG SSG SGC MA3 0.542373 0.921053
13 BGC SGC SGC GTM 0.542373 0.921053
14 GLC SSG SGC SGC MA3 0.542373 0.921053
15 SMD 0.508772 0.921053
16 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.478873 0.972222
17 WZ1 0.474576 0.921053
18 TM5 0.464789 0.972222
19 GLC SGC SGC MGL 0.464789 0.921053
20 YDR 0.45614 1
21 WOO 0.444444 0.8
22 GLC 0.444444 0.8
23 BGC 0.444444 0.8
24 BMA 0.444444 0.8
25 GLA 0.444444 0.8
26 ALL 0.444444 0.8
27 GIV 0.444444 0.8
28 GXL 0.444444 0.8
29 MAN 0.444444 0.8
30 GAL 0.444444 0.8
31 IPT 0.411765 0.789474
32 GTM BGC BGC 0.408451 0.921053
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
Pocket No.: 5; Query (leader) PDB : 2QPU; Ligand: QPS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2qpu.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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