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(C1O...
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(C1O...
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 11 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 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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC SGC SGC GTM; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC SSG SGC SGC MA3 1 1
2 BGC SSG SSG SGC MA3 1 1
3 BGC SGC SGC GTM 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 SGC SGC BGC 0.610169 0.921053
9 WZ1 0.6 1
10 GLC SSG SSG SGC 0.590164 0.894737
11 MGL SGC GLC GLC 0.547945 1
12 BGC BGC SGC MGL 0.547945 1
13 TCB 0.542373 0.921053
14 GLC SGC 0.542373 0.921053
15 GLC MA1 0.52459 0.894737
16 WZ2 0.521127 1
17 TM6 0.520548 0.947368
18 BGC SGC BGC SGC BGC SGC BGC SGC 0.520548 0.947368
19 TM5 0.506667 0.947368
20 GTM BGC BGC GDA 0.506494 0.8
21 1LL 0.471698 0.894737
22 TDG 0.471698 0.894737
23 MMA 0.462963 0.842105
24 AMG 0.462963 0.842105
25 GYP 0.462963 0.842105
26 MBG 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 TM6 0.672131 0.972222
5 BGC SGC BGC SGC BGC SGC BGC SGC 0.672131 0.972222
6 1FT 0.660714 0.76087
7 GLC MA1 0.615385 0.971429
8 GLC SSG SSG SGC 0.571429 0.971429
9 TDG 0.568182 0.971429
10 1LL 0.568182 0.971429
11 GLC SSG SGC SGC MA3 0.542373 0.921053
12 BGC SGC SGC GTM 0.542373 0.921053
13 BGC SSG SSG SGC MA3 0.542373 0.921053
14 SMD 0.508772 0.921053
15 BGC SGC BGC SGC BGC SGC BGC SGC SGC 0.478873 0.972222
16 WZ1 0.474576 0.921053
17 TM5 0.464789 0.972222
18 GLC SGC SGC MGL 0.464789 0.921053
19 YDR 0.45614 1
20 GLC 0.444444 0.8
21 WOO 0.444444 0.8
22 BMA 0.444444 0.8
23 GIV 0.444444 0.8
24 GAL 0.444444 0.8
25 MAN 0.444444 0.8
26 GXL 0.444444 0.8
27 ALL 0.444444 0.8
28 BGC 0.444444 0.8
29 GLA 0.444444 0.8
30 G0S LYS PRO LEU NH2 0.411765 0.837838
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: 14
This union binding pocket(no: 1) in the query (biounit: 2qpu.bio3) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MOB ADP 0.01398 0.4025 1.50602
2 1MUU SUC 0.001982 0.45446 1.97531
3 3A16 PXO 0.005093 0.41821 2.14477
4 2VDF OCT 0.001401 0.43754 2.37154
5 1PVS 7HP 0.02 0.40891 2.83688
6 5F6U 5VK 0.001526 0.44528 5.73248
7 4USI ATP 0.004451 0.43742 5.84416
8 4N14 WR7 0.00159 0.43208 6.36943
9 3CBC DBS 0.01651 0.40697 6.56566
10 5DYO FLU 0.01413 0.40269 6.88073
11 4K55 H6P 0.002928 0.43422 8.87097
12 4GC1 MAN MAN 0.008082 0.40467 10.1449
13 4OIT MAN 0.004921 0.41067 11.5044
14 4OIT BMA 0.006107 0.40176 11.5044
Pocket No.: 2; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 2qpu.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NFE BEN 0.01217 0.40635 3.37553
2 3K8L CEX 0.01364 0.41468 8.39506
Pocket No.: 4; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2QPU; Ligand: QPS; Similar sites found: 13
This union binding pocket(no: 5) in the query (biounit: 2qpu.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MOB ADP 0.01266 0.40463 1.50602
2 3A16 PXO 0.005375 0.4167 2.14477
3 2VDF OCT 0.001145 0.4473 2.37154
4 5F6U 5VK 0.001309 0.45007 5.73248
5 4USI ATP 0.003837 0.44065 5.84416
6 4N14 WR7 0.000934 0.44293 6.36943
7 3CBC DBS 0.02056 0.40071 6.56566
8 5DYO FLU 0.01349 0.40372 6.88073
9 4DSU BZI 0.009915 0.4095 7.93651
10 4K55 H6P 0.002748 0.43658 8.87097
11 4GC1 MAN MAN 0.007939 0.40421 10.1449
12 4OIT MAN 0.004415 0.41633 11.5044
13 4OIT BMA 0.005329 0.41009 11.5044
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