Receptor
PDB id Resolution Class Description Source Keywords
2OWW 2.2 Å EC: 2.4.1.25 COVALENT INTERMEDIATE IN AMYLOMALTASE IN COMPLEX WITH THE AC ANALOG 4-DEOXYGLUCOSE THERMUS THERMOPHILUS ALPHA-AMYLASE COVALENT INTERMEDIATE BETA-ALPHA BARREL TRA
Ref.: THREE-WAY STABILIZATION OF THE COVALENT INTERMEDIAT AMYLOMALTASE, AN ALPHA-AMYLASE-LIKE TRANSGLYCOSYLAS J.BIOL.CHEM. V. 282 17242 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACR A:600;
Invalid;
none;
submit data
645.605 C25 H43 N O18 C[C@@...
G4D A:2300;
Valid;
none;
submit data
164.156 C6 H12 O5 C1[C@...
GOL A:2302;
A:2303;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MLI A:2301;
Invalid;
none;
submit data
102.046 C3 H2 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ESW 1.9 Å EC: 2.4.1.25 X-RAY STRUCTURE OF ACARBOSE BOUND TO AMYLOMALTASE FROM THERM AQUATICUS. IMPLICATIONS FOR THE SYNTHESIS OF LARGE CYCLIC G THERMUS AQUATICUS (BETAALPHA)8-BARREL GLUCANOTRANSFERASE ALPHA-AMYLASE FAMIACARBOSE TRANSFERASE
Ref.: X-RAY STRUCTURE OF ACARBOSE BOUND TO AMYLOMALTASE F THERMUS AQUATICUS. IMPLICATIONS FOR THE SYNTHESIS O CYCLIC GLUCANS. EUR.J.BIOCHEM. V. 267 6903 2000
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2OWW - G4D C6 H12 O5 C1[C@H](O[....
2 1ESW - ACR C25 H43 N O18 C[C@@H]1[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2OWW - G4D C6 H12 O5 C1[C@H](O[....
2 1ESW - ACR C25 H43 N O18 C[C@@H]1[C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2OWW - G4D C6 H12 O5 C1[C@H](O[....
2 1ESW - ACR C25 H43 N O18 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: G4D; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 G4D 1 1
2 DEL 0.4 0.852941
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ESW; Ligand: ACR; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 1esw.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GVY GLC GLC 0.001578 0.41959 1.25523
2 1VB9 GLC GLC GLC GLC GLC GLC 0.001847 0.44233 1.6
3 1UKQ GLC ACI G6D GLC 0.01989 0.40163 1.6
4 1PIG AGL GLC HMC AGL GLC BGC 0.01524 0.41967 1.81452
5 4HPH SUC 0.002446 0.43 2
6 8CGT TM6 0.01427 0.40559 2
7 3BMW GLC GLC G6D ACI GLC GLC GLC 0.003248 0.43461 2.6
8 5DO8 BGC 0.002014 0.41543 3.4
9 4E2O ACI G6D GLC ACI G6D BGC 0.00125 0.41961 3.52423
10 2PWG CTS 0.003659 0.42836 3.6
11 4W93 3L9 0.0157 0.4157 3.83065
12 5CGM MAL 0.002085 0.43074 4.2
13 3SZB I1E 0.01181 0.41364 4.26439
14 3KLL MAL 0.005872 0.43821 4.4
15 1GJW MAL 0.002412 0.42212 4.4
16 3EDF ACX 0.008216 0.41365 4.6
17 3EDF CE6 0.009409 0.4126 4.6
18 4TVD BGC 0.003709 0.43536 4.8
19 5A2B MAL 0.002594 0.43628 4.82897
20 1BGQ RDC 0.01563 0.40955 4.88889
21 3VRV YSD 0.04369 0.40589 5.53506
22 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.01312 0.42075 5.59006
23 1QHO ABD 0.005223 0.43426 5.6
24 2ZID GLC GLC GLC 0.002229 0.43419 5.6
25 5BRP PNG 0.0101 0.40152 6.2
26 2D3N GLC GLC GLC GLC GLC GLC 0.003648 0.45205 6.39175
27 2D3N GLC 0.003279 0.45205 6.39175
28 2D3N GLC GLC GLC GLC 0.004031 0.45205 6.39175
29 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.00693 0.43462 7.8
30 1JDC GLC GLC GLC GLC 0.008268 0.41528 8.85781
31 2GJP BGC GLC DAF GLC GLC GLC DAF 0.0136 0.43983 9.48454
32 1VBJ CIT 0.01572 0.40387 10.6762
Pocket No.: 2; Query (leader) PDB : 1ESW; Ligand: ACR; 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: 1esw.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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